ontology: chebi data-version: 79 format-version: 1.2 date: 06:05:2011 16:03 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 79 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: InChIKey "InChIKey" synonymtypedef: BRAND_NAME "BRAND NAME" synonymtypedef: INN "INN" [Term] id: CHEBI:24431 name: chemical entity def: "A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances." [] [Term] id: CHEBI:23367 name: molecular entity def: "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." [] synonym: "entidades moleculares" RELATED [IUPAC:] synonym: "molekulare Entitaet" RELATED [ChEBI:] synonym: "entite moleculaire" RELATED [IUPAC:] synonym: "entidad molecular" RELATED [IUPAC:] synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular entities" RELATED [IUPAC:] is_a: CHEBI:24431 [Term] id: CHEBI:24870 name: ion def: "A molecular entity having a net electric charge." [] synonym: "ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iones" RELATED [ChEBI:] synonym: "ions" RELATED [ChEBI:] synonym: "Ion" EXACT [ChEBI:] synonym: "ion" EXACT [ChEBI:] synonym: "Ionen" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:24867 name: monoatomic ion synonym: "monoatomic ions" RELATED [ChEBI:] is_a: CHEBI:24870 is_a: CHEBI:33238 [Term] id: CHEBI:23905 name: monoatomic anion synonym: "monoatomic anions" RELATED [ChEBI:] is_a: CHEBI:24867 is_a: CHEBI:22563 [Term] id: CHEBI:33429 name: monoatomic monoanion synonym: "monoatomic monoanions" RELATED [ChEBI:] synonym: "[*-]" RELATED SMILES [ChEBI:] is_a: CHEBI:23905 is_a: CHEBI:36830 [Term] id: CHEBI:30151 name: aluminide(1-) def: "A monoatomic aluminium that has formula Al." [] synonym: "Aluminum anion" RELATED [NIST Chemistry WebBook:] synonym: "Al(-)" RELATED [IUPAC:] 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=1S/Al/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBLSYFIUPXRQRY-UHFFFAOYSA-N" RELATED InChIKey [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 anion alt_id: CHEBI:14384 alt_id: CHEBI:5605 synonym: "halide ions" EXACT IUPAC_NAME [IUPAC:] synonym: "halide(1-)" RELATED [ChEBI:] synonym: "halogen anion" RELATED [ChEBI:] synonym: "halides" RELATED [ChEBI:] synonym: "halide anions" RELATED [ChEBI:] synonym: "halide" RELATED [UniProt:] synonym: "Halide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00462 "KEGG COMPOUND" is_a: CHEBI:33429 [Term] id: CHEBI:17051 name: fluoride alt_id: CHEBI:49593 alt_id: CHEBI:14271 alt_id: CHEBI:5113 def: "A monoatomic fluorine that has formula F." [] synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorine anion" RELATED [NIST Chemistry WebBook:] synonym: "fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F(-)" RELATED [IUPAC:] synonym: "FLUORIDE ION" RELATED [PDBeChem:] synonym: "Fluoride" EXACT [KEGG COMPOUND:] synonym: "F-" RELATED [KEGG COMPOUND:] synonym: "F" RELATED FORMULA [KEGG COMPOUND:] synonym: "[F-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FH/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHYYFGTRYWZRS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:14905 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16984-48-8 "CAS Registry Number" xref: ChemIDplus:16984-48-8 "CAS Registry Number" xref: PDBeChem:F "PDBeChem" xref: KEGG COMPOUND:C00742 "KEGG COMPOUND" is_a: CHEBI:16042 is_a: CHEBI:36895 relationship: is_conjugate_base_of CHEBI:29228 [Term] id: CHEBI:24060 name: fluoride salt synonym: "fluorides" RELATED [ChEBI:] synonym: "fluoride salts" RELATED [ChEBI:] is_a: CHEBI:33958 is_a: CHEBI:24062 relationship: has_part CHEBI:17051 [Term] id: CHEBI:28741 name: sodium fluoride alt_id: CHEBI:26713 alt_id: CHEBI:9178 def: "A metal fluoride salt with a Na(+) counterion." [] synonym: "sodium fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "NaF" RELATED [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=1S/FH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUZPDOWCWNUUKD-UHFFFAOYSA-M" RELATED InChIKey [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 relationship: has_role CHEBI:25435 [Term] id: CHEBI:32129 name: diamminesilver(1+) fluoride def: "A fluoride salt that has formula Ag.F.2H3N." [] synonym: "Silver diammine fluoride" RELATED [KEGG COMPOUND:] synonym: "diamminesilver(I) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminefluorosilver" RELATED [ChemIDplus:] synonym: "diamminesilver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "diammine silver fluoride" RELATED [ChemIDplus:] synonym: "[Ag(NH3)2]F" RELATED [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=1S/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJKGRAZQBBWYLG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34445-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C12951 "KEGG COMPOUND" xref: ChemIDplus:34445-07-3 "CAS Registry Number" is_a: CHEBI:24060 relationship: has_part CHEBI:33049 [Term] id: CHEBI:30340 name: silver monofluoride def: "A silver salt that has formula AgF." [] synonym: "AgF" RELATED [IUPAC:] synonym: "silver monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "argentous fluoride" RELATED [NIST Chemistry WebBook:] synonym: "silver(I) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF" RELATED FORMULA [ChEBI:] synonym: "[F-].[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.FH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=REYHXKZHIMGNSE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7775-41-9 "CAS Registry Number" xref: ChemIDplus:7775-41-9 "CAS Registry Number" xref: Gmelin:122625 "Gmelin Registry Number" is_a: CHEBI:33968 is_a: CHEBI:24060 [Term] id: CHEBI:51990 name: tetrabutylammonium fluoride def: "A tetrabutylammonium salt that has formula C16H36FN." [] synonym: "N,N,N-tributylbutan-1-aminium fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H36FN" RELATED FORMULA [SUBMITTER:] synonym: "[F-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H36N.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPGGTKZVZWFYPV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3570522 "Beilstein Registry Number" xref: ChemIDplus:429-41-4 "CAS Registry Number" is_a: CHEBI:24060 is_a: CHEBI:51992 [Term] id: CHEBI:49499 name: beryllium difluoride def: "A compound of beryllium (+2 oxidation state) and fluoride in the ratio 1:2." [] synonym: "BeF2" RELATED [ChemIDplus:] synonym: "Be2F4" RELATED [ChemIDplus:] synonym: "Beryllium fluoride" RELATED [ChemIDplus:] synonym: "BeF2" RELATED FORMULA [ChEBI:] synonym: "F[Be]F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JZKFIPKXQBZXMW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7787-49-7 "CAS Registry Number" xref: Gmelin:95146 "Gmelin Registry Number" xref: ChemIDplus:7787-49-7 "CAS Registry Number" xref: CiteXplore:11897645 "PubMed citation" is_a: CHEBI:17051 is_a: CHEBI:33780 [Term] id: CHEBI:17996 name: chloride alt_id: CHEBI:13970 alt_id: CHEBI:48804 alt_id: CHEBI:13291 alt_id: CHEBI:3731 alt_id: CHEBI:3616 def: "A monoatomic chlorine that has formula Cl." [] synonym: "Chloride(1-)" RELATED [ChemIDplus:] synonym: "Cl(-)" RELATED [IUPAC:] synonym: "chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorine anion" RELATED [NIST Chemistry WebBook:] synonym: "CHLORIDE ION" RELATED [PDBeChem:] synonym: "Cl(-)" RELATED [UniProt:] synonym: "Cl-" RELATED [KEGG COMPOUND:] synonym: "Chloride" EXACT [KEGG COMPOUND:] synonym: "Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXZGXHMUGYJMC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:14910 "Gmelin Registry Number" xref: UM-BBD:c0884 "UM-BBD compID" xref: Beilstein:3587171 "Beilstein Registry Number" xref: ChemIDplus:16887-00-6 "CAS Registry Number" xref: NIST Chemistry WebBook:16887-00-6 "CAS Registry Number" xref: PDBeChem:CL "PDBeChem" xref: KEGG COMPOUND:C00698 "KEGG COMPOUND" xref: KEGG COMPOUND:C00115 "KEGG COMPOUND" is_a: CHEBI:16042 is_a: CHEBI:33432 relationship: is_conjugate_base_of CHEBI:17883 [Term] id: CHEBI:23114 name: chloride salt synonym: "chlorides" RELATED [ChEBI:] synonym: "chloride salts" RELATED [ChEBI:] is_a: CHEBI:33958 relationship: has_part CHEBI:17996 is_a: CHEBI:23117 [Term] id: CHEBI:36093 name: inorganic chloride salt synonym: "inorganic chloride salts" RELATED [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:24839 [Term] id: CHEBI:6636 name: magnesium dichloride def: "A magnesium halide that has formula Cl2Mg." [] synonym: "[MgCl2]" RELATED [MolBase:] synonym: "Magnesium chloride" RELATED [KEGG COMPOUND:] synonym: "MgCl2" RELATED [IUPAC:] synonym: "magnesium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Magnesium chloride anhydrous" RELATED [KEGG COMPOUND:] synonym: "Magnesiumchlorid" RELATED [ChEBI:] synonym: "Cl2Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++].[Cl-].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRXJAOTZQYOKJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7786-30-3 "CAS Registry Number" xref: Gmelin:9305 "Gmelin Registry Number" xref: ChemIDplus:7786-30-3 "CAS Registry Number" xref: KEGG COMPOUND:C07755 "KEGG COMPOUND" xref: MolBase:1868 "MolBase" xref: KEGG COMPOUND:7786-30-3 "CAS Registry Number" is_a: CHEBI:33975 is_a: CHEBI:36093 is_a: CHEBI:51234 [Term] id: CHEBI:31206 name: ammonium chloride def: "An inorganic chloride salt that has formula ClH4N." [] synonym: "Ammoniumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "NH4Cl" RELATED [IUPAC:] synonym: "[NH4]Cl" RELATED [IUPAC:] synonym: "ammonium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloride" EXACT [KEGG COMPOUND:] synonym: "ClH4N" RELATED FORMULA [ChEBI:] synonym: "Cl.H4N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.H3N/h1H;1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NLXLAEXVIDQMFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:10120 "Gmelin 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" xref: ChemIDplus:12125-02-9 "CAS Registry Number" is_a: CHEBI:36093 is_a: CHEBI:47704 [Term] id: CHEBI:3312 name: calcium dichloride def: "An inorganic chloride salt that has formula CaCl2." [] synonym: "Calcium chloride anhydrous" RELATED [KEGG COMPOUND:] synonym: "CaCl2" RELATED [IUPAC:] synonym: "[CaCl2]" RELATED [MolBase:] synonym: "calcium chloride anhydrous" RELATED [ChemIDplus:] synonym: "calcium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CaCl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UXVMQQNJUSDDNG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MolBase:1869 "MolBase" xref: NIST Chemistry WebBook:10043-52-4 "CAS Registry Number" xref: KEGG COMPOUND:10043-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C08130 "KEGG COMPOUND" xref: ChemIDplus:10043-52-4 "CAS Registry Number" xref: DrugBank:DB01164 "DrugBank" is_a: CHEBI:35156 is_a: CHEBI:36093 [Term] id: CHEBI:26710 name: sodium chloride def: "A metal chloride salt with a Na(+) counterion." [] synonym: "common salt" RELATED [ChemIDplus:] synonym: "chlorure de sodium" RELATED [ChEBI:] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "table salt" RELATED [ChemIDplus:] synonym: "sodium chloride" EXACT [ChEBI:] synonym: "halite" RELATED [NIST Chemistry WebBook:] synonym: "rock salt" RELATED [ChemIDplus:] synonym: "Kochsalz" RELATED [ChEBI:] synonym: "NaCl" RELATED [IUPAC:] synonym: "salt" RELATED [ChemIDplus:] synonym: "Natriumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "natrii chloridum" RELATED [ChEBI:] synonym: "cloruro sodico" RELATED [ChEBI:] synonym: "ClNa" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Na+].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAPWRFPIFSIZLT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:13673 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7647-14-5 "CAS Registry Number" xref: ChemIDplus:7647-14-5 "CAS Registry Number" xref: Beilstein:3534976 "Beilstein 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:74542 "Gmelin Registry Number" xref: Gmelin:339371 "Gmelin Registry Number" is_a: CHEBI:46714 is_a: CHEBI:26710 [Term] id: CHEBI:30341 name: silver monochloride def: "A silver salt that has formula AgCl." [] synonym: "AgCl" RELATED [IUPAC:] synonym: "Silver chloride" RELATED [NIST Chemistry WebBook:] 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 [MolBase:] synonym: "AgCl" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.ClH/h;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKZLPVFGJNLROG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7783-90-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-90-6 "CAS Registry Number" xref: MolBase:739 "MolBase" xref: Gmelin:122614 "Gmelin Registry Number" is_a: CHEBI:33968 is_a: CHEBI:36093 [Term] id: CHEBI:32588 name: potassium chloride def: "A metal chloride salt with a K(+) counterion." [] synonym: "Klotrix" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Klor-con" RELATED BRAND_NAME [KEGG DRUG:] synonym: "[KCl]" RELATED [MolBase:] synonym: "Monopotassium chloride" RELATED [DrugBank:] synonym: "potassium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "KCl" RELATED [IUPAC:] synonym: "sylvite" RELATED [ChEBI:] synonym: "muriate of potash" RELATED [NIST Chemistry WebBook:] synonym: "Kaliumchlorid" RELATED [ChEBI:] synonym: "Kaon-Cl 10" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ClK" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCUXLLCKKVVCTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MolBase:881 "MolBase" xref: DrugBank:DB00761 "DrugBank" xref: NIST Chemistry WebBook:7447-40-7 "CAS Registry Number" xref: KEGG DRUG:D02060 "KEGG DRUG" xref: ChemIDplus:7447-40-7 "CAS Registry Number" is_a: CHEBI:26218 is_a: CHEBI:36093 [Term] id: CHEBI:35696 name: cobalt dichloride def: "Chloride of cobalt in which the metal is in the +2 oxidation state." [] synonym: "cobalt(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobaltous chloride anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "cobaltous dichloride" RELATED [ChemIDplus:] synonym: "cobalt dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt muriate" RELATED [ChemIDplus:] synonym: "cobalt chloride" RELATED [ChEBI:] synonym: "Kobaltdichlorid" RELATED [ChEBI:] synonym: "Kobalt chlorid" RELATED [ChemIDplus:] synonym: "cobaltous chloride" RELATED [ChemIDplus:] synonym: "CoCl2" RELATED [IUPAC:] synonym: "Kobalt(II)-chlorid" RELATED [ChEBI:] synonym: "cobalt(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dichlorocobalt" RELATED [ChemIDplus:] synonym: "Cl2Co" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Co/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GVPFVAHMJGGAJG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:9298 "Gmelin Registry Number" xref: CiteXplore:16426290 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: NIST Chemistry WebBook:7646-79-9 "CAS Registry Number" xref: Beilstein:3902826 "Beilstein Registry Number" xref: CiteXplore:1108802 "PubMed citation" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: ChemIDplus:7646-79-9 "CAS Registry Number" relationship: has_part CHEBI:48828 is_a: CHEBI:35698 is_a: CHEBI:36093 [Term] id: CHEBI:53503 name: cobalt chloride hexahydrate def: "A hydrate of cobalt chloride containing cobalt (in +2 oxidation state), chloride and water moieties in the ratio 1:2:6." [] synonym: "Cobalt(II) chloride--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt(II) chloride hexahydrate" RELATED [ChemIDplus:] synonym: "Cobalt chloride hexahydrate" EXACT [ChemIDplus:] synonym: "Cobalt dichloride hexahydrate" RELATED [ChemIDplus:] synonym: "cobalt(2+) dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2CoH12O6" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GFHNAMRJFCEERV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:16833 "Gmelin Registry Number" xref: ChemIDplus:7791-13-1 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:35696 [Term] id: CHEBI:36383 name: strontium dichloride def: "A strontium salt that has formula Cl2Sr." [] 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=1S/2ClH.Sr/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBGXTDRMVNFER-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:463924 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10476-85-4 "CAS Registry Number" xref: ChemIDplus:10476-85-4 "CAS Registry Number" is_a: CHEBI:36093 is_a: CHEBI:36384 [Term] id: CHEBI:36385 name: strontium dichloride hexahydrate def: "A strontium salt that has formula Cl2H12O6Sr." [] synonym: "strontium dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium dichloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "SrCl2.6H2O" RELATED [IUPAC:] synonym: "strontium chloride hexahydrate" RELATED [ChemIDplus:] 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=1S/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AMGRXJSJSONEEG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10025-70-4 "CAS Registry Number" is_a: CHEBI:36384 relationship: has_part CHEBI:36383 is_a: CHEBI:35505 [Term] id: CHEBI:37117 name: thallium monochloride def: "A thallium molecular entity that has formula ClTl." [] synonym: "thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "TlCl" RELATED [IUPAC:] synonym: "[TlCl]" RELATED [ChEBI:] synonym: "thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chloridothallium" EXACT IUPAC_NAME [IUPAC:] synonym: "thallous chloride" RELATED [NIST Chemistry WebBook:] synonym: "thallium chloride" RELATED [ChemIDplus:] synonym: "thallium monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClTl" RELATED FORMULA [ChEBI:] synonym: "Cl[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Tl/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBECUEIQVRDUKB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:25486 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7791-12-0 "CAS Registry Number" xref: ChemIDplus:7791-12-0 "CAS Registry Number" xref: Gmelin:13669 "Gmelin Registry Number" is_a: CHEBI:37110 is_a: CHEBI:36093 [Term] id: CHEBI:32213 name: ((201)Tl)thallium monochloride def: "A thallium monochloride that has formula ClTl." [] synonym: "thallium-201 chloride" RELATED [ChemIDplus:] synonym: "(201)TlCl" RELATED [IUPAC:] synonym: "((201)Tl)thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "((201)Tl)thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClTl" RELATED FORMULA [ChEBI:] synonym: "Tl.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[201Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Tl/h1H;/q;+1/p-1/i;1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GBECUEIQVRDUKB-RYDPDVNUSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02402 "KEGG DRUG" xref: ChemIDplus:55172-29-7 "CAS Registry Number" is_a: CHEBI:37117 relationship: has_part CHEBI:37804 [Term] id: CHEBI:48607 name: lithium chloride def: "A metal chloride salt with a Li(+) counterion." [] synonym: "chlorure de lithium" RELATED [NIST Chemistry WebBook:] synonym: "LiCl" RELATED [IUPAC:] synonym: "lithii chloridum" RELATED [ChEBI:] synonym: "Lithiumchlorid" RELATED [ChEBI:] synonym: "lithium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cloruro de litio" RELATED [ChEBI:] synonym: "ClLi" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Li/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGKDLIKAYFUFQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7447-41-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7447-41-8 "CAS Registry Number" is_a: CHEBI:36093 relationship: has_role CHEBI:35477 is_a: CHEBI:35478 [Term] id: CHEBI:49976 name: zinc dichloride def: "A compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions." [] synonym: "Zinkchlorid" RELATED [ChemIDplus:] synonym: "butter of zinc" RELATED [ChemIDplus:] synonym: "ZnCl2" RELATED [IUPAC:] synonym: "zinc dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorure de zinc" RELATED [ChemIDplus:] synonym: "zinc(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc chloride, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "zinc chloride" RELATED [ChemIDplus:] synonym: "dichlorozinc" RELATED [NIST Chemistry WebBook:] synonym: "Cl2Zn" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Zn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JIAARYAFYJHUJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:430396 "Gmelin Registry Number" xref: ChemIDplus:7646-85-7 "CAS Registry Number" xref: KEGG DRUG:D02058 "KEGG DRUG" xref: MolBase:1125 "MolBase" xref: CiteXplore:7615984 "PubMed citation" xref: NIST Chemistry WebBook:7646-85-7 "CAS Registry Number" is_a: CHEBI:36093 is_a: CHEBI:27364 [Term] id: CHEBI:49553 name: copper(II) chloride def: "Chloride of copper in which the metal is in the +2 oxidation state." [] synonym: "copper(2+) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cupric chloride" RELATED [ChemIDplus:] synonym: "Copper bichloride" RELATED [ChemIDplus:] synonym: "Copper(2+)chloride" RELATED [ChemIDplus:] synonym: "copper dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper dichloride" RELATED [ChemIDplus:] synonym: "Cupric dichloride" RELATED [ChemIDplus:] synonym: "copper(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cupric chloride anhydrous" RELATED [ChemIDplus:] synonym: "Copper chloride" RELATED [ChemIDplus:] synonym: "Copper chloride (CuCl2)" RELATED [ChemIDplus:] synonym: "Coclor" RELATED [NIST Chemistry WebBook:] synonym: "Copper(II) chloride dihydrate" RELATED [NIST Chemistry WebBook:] synonym: "Copper(II) chloride (1:2)" RELATED [ChemIDplus:] synonym: "Copper(II) chloride" EXACT [ChemIDplus:] synonym: "CuCl2" RELATED [NIST Chemistry WebBook:] synonym: "Coppertrace" RELATED [NIST Chemistry WebBook:] synonym: "Copper(2+) chloride" RELATED [NIST Chemistry WebBook:] synonym: "Cupric chloride dihydrate" RELATED [NIST Chemistry WebBook:] synonym: "Cl2Cu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ORTQZVOHEJQUHG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:9300 "Gmelin Registry Number" xref: ChemIDplus:7447-39-4 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: Beilstein:8128168 "Beilstein Registry Number" xref: PDBeChem:CUL "PDBeChem" xref: NIST Chemistry WebBook:7447-39-4 "CAS Registry Number" is_a: CHEBI:36093 relationship: has_part CHEBI:29036 [Term] id: CHEBI:53472 name: copper(I) chloride def: "Chloride of copper in which the metal is in the +1 oxidation state." [] synonym: "CuCl" RELATED [NIST Chemistry WebBook:] synonym: "Dicopper dichloride" RELATED [ChemIDplus:] synonym: "Copper monochloride" RELATED [ChemIDplus:] synonym: "Cuprous chloride" RELATED [ChemIDplus:] synonym: "Cu-lyt" RELATED [NIST Chemistry WebBook:] synonym: "copper(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper chloride" RELATED [ChemIDplus:] synonym: "Copper(I) chloride" EXACT [ChemIDplus:] synonym: "Cuproid" RELATED [NIST Chemistry WebBook:] synonym: "Copper(1+) chloride" RELATED [ChemIDplus:] synonym: "copper(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper chloride (CuCl)" RELATED [ChemIDplus:] synonym: "ClCu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClH.Cu/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXBLHERUFWYNTN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-89-6 "CAS Registry Number" xref: Gmelin:13676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7758-89-6 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: Beilstein:8127933 "Beilstein Registry Number" is_a: CHEBI:36093 relationship: has_part CHEBI:49552 relationship: has_role CHEBI:33904 relationship: has_role CHEBI:33286 [Term] id: CHEBI:36094 name: organic chloride salt synonym: "organic chloride salts" RELATED [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:51069 [Term] id: CHEBI:36807 name: hydrochloride def: "A salt formally resulting from the reaction of hydrochloric acid with an organic base." [] synonym: "hydrochlorides" RELATED [ChEBI:] synonym: "Hydrochlorid" RELATED [ChEBI:] synonym: "hydrochloride salts" RELATED [ChEBI:] is_a: CHEBI:36094 [Term] id: CHEBI:36808 name: duloxetine hydrochloride def: "A hydrochloride that has formula C18H20ClNOS." [] 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)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:36796 [Term] id: CHEBI:36806 name: (R)-duloxetine hydrochloride def: "A duloxetine hydrochloride that has formula C18H20ClNOS." [] 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)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9958563 "Beilstein Registry Number" is_a: CHEBI:36808 relationship: has_part CHEBI:36797 [Term] id: CHEBI:31526 name: (S)-duloxetine hydrochloride def: "A duloxetine hydrochloride that has formula C18H19NOS.HCl." [] synonym: "duloxetine hydrochloride" RELATED [ChemIDplus:] synonym: "Cymbalta" RELATED [ChemIDplus:] 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: "C18H19NOS.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8168890 "Beilstein Registry Number" xref: KEGG DRUG:D01179 "KEGG DRUG" xref: ChemIDplus:136434-34-9 "CAS Registry Number" relationship: has_role CHEBI:35469 is_a: CHEBI:36808 relationship: has_part CHEBI:36795 [Term] id: CHEBI:31519 name: dothiepin hydrochloride def: "A tricyclic antidepressant that has formula C19H22NS.Cl." [] synonym: "dosulepin chloride" RELATED [ChemIDplus:] synonym: "Prothiaden" RELATED [ChemIDplus:] synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dosulepin hydrochloride" RELATED [ChemIDplus:] synonym: "dothiepin hydrochloride" EXACT [ChemIDplus:] synonym: "C19H22NS.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01546 "KEGG DRUG" xref: ChemIDplus:897-15-4 "CAS Registry Number" xref: Beilstein:4339832 "Beilstein Registry Number" relationship: has_part CHEBI:36798 is_a: CHEBI:36809 is_a: CHEBI:36807 [Term] id: CHEBI:36804 name: cis-dothiepin hydrochloride def: "A dothiepin hydrochloride that has formula C19H22ClNS." [] synonym: "cis-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:] synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1\\c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-CULRIWENSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25627-39-8 "CAS Registry Number" xref: Beilstein:5892556 "Beilstein Registry Number" is_a: CHEBI:31519 relationship: has_part CHEBI:36802 [Term] id: CHEBI:36805 name: trans-dothiepin hydrochloride def: "A dothiepin hydrochloride that has formula C19H22ClNS." [] synonym: "trans-prothiadene hydrochloride" RELATED [ChemIDplus:] 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: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1/c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+;" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-SJDTYFKWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3637519 "Beilstein Registry Number" xref: ChemIDplus:25627-36-5 "CAS Registry Number" is_a: CHEBI:31519 relationship: has_part CHEBI:36803 [Term] id: CHEBI:39440 name: BRACO-19 def: "A hydrochloride that has formula C35H46Cl3N7O2." [] 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)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MJAPNWJRLLDPAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:10514111 "Beilstein Registry Number" relationship: has_part CHEBI:33534 is_a: CHEBI:36807 [Term] id: CHEBI:2380 name: acebutolol hydrochloride def: "A hydrochloride that has formula C18H28N2O4.HCl." [] synonym: "(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride" RELATED [ChemIDplus:] synonym: "Neptal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sectral" RELATED BRAND_NAME [ChemIDplus:] synonym: "dl-1-(2-acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "Acebutolol hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Prent" RELATED BRAND_NAME [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: "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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KTUFKADDDORSSI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34381-68-5 "CAS Registry Number" xref: Beilstein:6080568 "Beilstein Registry Number" xref: KEGG COMPOUND:34381-68-5 "CAS Registry Number" xref: KEGG DRUG:D00597 "KEGG DRUG" xref: KEGG COMPOUND:C07677 "KEGG COMPOUND" xref: Gmelin:2181029 "Gmelin Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:2379 [Term] id: CHEBI:2619 name: amantadine hydrochloride def: "A hydrochloride that has formula C10H18ClN." [] synonym: "tricyclo[3.3.1.1(3,7)]decan-1-aminium chloride" RELATED [IUPAC:] synonym: "1-Adamantylamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-Aminoadamantane hydrochloride" RELATED [ChemIDplus:] synonym: "adamantan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Symmetrel" RELATED BRAND_NAME [DrugBank:] synonym: "Amantadine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "1-Aminoadamantene hydrochlorid" RELATED [ChemIDplus:] synonym: "1-Adamantanamine hydrochloride" RELATED [ChemIDplus:] synonym: "C10H18ClN" RELATED FORMULA [ChEBI:] synonym: "C10H17N.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOLHOYHSEKDWQH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:665-66-7 "CAS Registry Number" xref: Gmelin:838463 "Gmelin Registry Number" xref: KEGG COMPOUND:C07939 "KEGG COMPOUND" xref: Beilstein:4198854 "Beilstein Registry Number" xref: KEGG DRUG:D00777 "KEGG DRUG" xref: DrugBank:DB00915 "DrugBank" xref: KEGG COMPOUND:665-66-7 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:48320 [Term] id: CHEBI:9016 name: arsphenamine def: "A diarsene that has formula C12H14As2Cl2N2O2." [] synonym: "4,4'-(1,2-diarsenediyl)bis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-arsenobis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:] synonym: "Salvarsan" RELATED [KEGG COMPOUND:] synonym: "arsenphenolamine hydrochloride" RELATED [ChemIDplus:] synonym: "Arsphenamine" EXACT [KEGG COMPOUND:] synonym: "6,6'-dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride" RELATED [ChemIDplus:] synonym: "4,4'-(diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride" RELATED [IUPAC:] synonym: "3,3'-diamino-4,4'-dihydroxyarsenobenzene dihydrochloride" RELATED [ChemIDplus:] synonym: "Ehrlich 606" RELATED [ChemIDplus:] synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14As2Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "C12H12As2N2O2.2HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VLAXZGHHBIJLAD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:139-93-5 "CAS Registry Number" xref: KEGG COMPOUND:139-93-5 "CAS Registry Number" xref: KEGG COMPOUND:C11744 "KEGG COMPOUND" xref: Gmelin:269938 "Gmelin Registry Number" is_a: CHEBI:33406 relationship: has_role CHEBI:36051 is_a: CHEBI:36807 is_a: CHEBI:50954 relationship: has_part CHEBI:50958 [Term] id: CHEBI:3612 name: chlordiazepoxide hydrochloride def: "A hydrochloride that has formula C16H14ClN3O.HCl." [] synonym: "A-Poxide" RELATED BRAND_NAME [ChemIDplus:] synonym: "Elenium" RELATED BRAND_NAME [DrugBank:] synonym: "chlordiazepoxide monohydrochloride" RELATED [ChemIDplus:] synonym: "Cebrum" RELATED BRAND_NAME [ChemIDplus:] synonym: "Reliberan" RELATED BRAND_NAME [ChemIDplus:] synonym: "Lentotran" RELATED BRAND_NAME [ChemIDplus:] synonym: "Librium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Balance" RELATED BRAND_NAME [DrugBank:] synonym: "Benzodiapin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Psichial" RELATED BRAND_NAME [ChemIDplus:] synonym: "Seren Vita" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ansiacal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Labican" RELATED BRAND_NAME [ChemIDplus:] synonym: "Equibral" RELATED BRAND_NAME [ChemIDplus:] synonym: "Viansin" RELATED BRAND_NAME [ChemIDplus:] synonym: "C16H14ClN3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C16H15Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Cl.CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLFJMQTNDSRFU-UHFFFAOYSA-N" RELATED InChIKey [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 relationship: has_role CHEBI:35474 relationship: has_part CHEBI:3611 [Term] id: CHEBI:3649 name: chlorpromazine hydrochloride def: "The hydrochloride salt of chlorpromazine." [] synonym: "2-chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "Chlorpromazine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine monohydrochloride" RELATED [ChemIDplus:] synonym: "Aminazin" RELATED BRAND_NAME [DrugBank:] synonym: "Plegomazin" RELATED BRAND_NAME [DrugBank:] synonym: "Chlorazin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ampliactil" RELATED BRAND_NAME [DrugBank:] synonym: "Hibernal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Thorazine" RELATED BRAND_NAME [ChemIDplus:] synonym: "Propaphenin" RELATED BRAND_NAME [DrugBank:] synonym: "Largactil" RELATED BRAND_NAME [DrugBank:] synonym: "Chloropromazine monohydrochloride" RELATED [KEGG COMPOUND:] synonym: "chlorpromazinium chloride" RELATED [ChemIDplus:] synonym: "C17H19ClN2S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=FBSMERQALIEGJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69-09-0 "CAS Registry Number" xref: Beilstein:3779989 "Beilstein Registry Number" xref: KEGG DRUG:D00789 "KEGG DRUG" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:69-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C07952 "KEGG COMPOUND" xref: DrugBank:DB00477 "DrugBank" relationship: has_role CHEBI:37930 relationship: has_part CHEBI:3647 is_a: CHEBI:38093 is_a: CHEBI:36807 [Term] id: CHEBI:5882 name: imipramine hydrochloride def: "A tricyclic antidepressant that has formula C19H24N2.HCl." [] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Tofranil" RELATED BRAND_NAME [ChemIDplus:] synonym: "Antideprin hydrochloride" RELATED [ChemIDplus:] synonym: "Imipramine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C19H24N2.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H25ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+](C)(C)CCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2.ClH/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;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZZXIYZZBJDEEP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00815 "KEGG DRUG" 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" is_a: CHEBI:36809 relationship: has_part CHEBI:47499 is_a: CHEBI:36807 [Term] id: CHEBI:48556 name: medetomidine hydrochloride def: "A hydrochloride that has formula C13H16N2.HCl." [] synonym: "Domitor" RELATED BRAND_NAME [ChEBI:] 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: "MPV 785" RELATED [ChemIDplus:] synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86347-15-1 "CAS Registry Number" xref: KEGG DRUG:D04883 "KEGG DRUG" xref: Beilstein:4890476 "Beilstein Registry Number" is_a: CHEBI:36807 [Term] id: CHEBI:31472 name: dexmedetomidine hydrochloride def: "A medetomidine hydrochloride that has formula C13H16N2.HCl." [] synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-((S)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:] 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)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-MERQFXBCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8937629 "Beilstein Registry Number" xref: KEGG DRUG:D01205 "KEGG DRUG" xref: ChemIDplus:145108-58-3 "CAS Registry Number" relationship: has_part CHEBI:4466 relationship: has_role CHEBI:35717 is_a: CHEBI:48556 relationship: is_enantiomer_of CHEBI:48557 [Term] id: CHEBI:48557 name: levomedetomidine hydrochloride def: "A medetomidine hydrochloride that has formula C13H16N2.HCl." [] 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)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-RFVHGSKJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8441403 "Beilstein Registry Number" is_a: CHEBI:48556 relationship: has_part CHEBI:48555 relationship: is_enantiomer_of CHEBI:31472 [Term] id: CHEBI:48566 name: thioridazine hydrochloride alt_id: CHEBI:48564 alt_id: CHEBI:9567 def: "A hydrochloride that has formula C21H26N2S2.HCl." [] synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril Hydrochloride" RELATED BRAND_NAME [DrugBank:] synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:] synonym: "Aldazine" RELATED BRAND_NAME [DrugBank:] synonym: "Melleretten" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:] synonym: "Meleril" RELATED BRAND_NAME [DrugBank:] synonym: "Thioridazine chloride" RELATED [ChemIDplus:] synonym: "Ridazine" RELATED BRAND_NAME [DrugBank:] synonym: "Mallorol" RELATED [DrugBank:] synonym: "Melleril" RELATED BRAND_NAME [DrugBank:] synonym: "Ridazin" RELATED BRAND_NAME [DrugBank:] synonym: "Sonapax Hydrochloride" RELATED BRAND_NAME [DrugBank:] synonym: "Thioridazine Hcl" RELATED [DrugBank:] synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride" 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: "C21H27ClN2S2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=NZFNXWQNBYZDAQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4170703 "Beilstein Registry Number" xref: KEGG DRUG:D00798 "KEGG DRUG" xref: DrugBank:DB00679 "DrugBank" xref: ChemIDplus:130-61-0 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:9566 relationship: has_role CHEBI:35476 [Term] id: CHEBI:9399 name: tamsulosin hydrochloride def: "A hydrochloride that has formula C20H28N2O5S.HCl." [] synonym: "Harnal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "R-(-)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide hydrochloride" RELATED [ChemIDplus:] synonym: "YM 617" RELATED [ChemIDplus:] synonym: "Flomax" RELATED BRAND_NAME [KEGG DRUG:] synonym: "LY253351" RELATED [ChemIDplus:] synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED BRAND_NAME [ChemIDplus:] synonym: "Omnic" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pradif" RELATED BRAND_NAME [ChemIDplus:] synonym: "(-)-(R)-5-(2-((2-(o-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED [ChemIDplus:] synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28N2O5S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIZZTHXZRDOFM-XFULWGLBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00706 "DrugBank" xref: ChemIDplus:106463-17-6 "CAS Registry Number" xref: KEGG DRUG:D01024 "KEGG DRUG" xref: Patent:WO2007031823 "Patent" xref: Beilstein:6897600 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:9398 [Term] id: CHEBI:8714 name: quinapril hydrochloride def: "A hydrochloride that has formula C25H31ClN2O5." [] synonym: "Accuprin" RELATED BRAND_NAME [DrugBank:] synonym: "Acequin" RELATED BRAND_NAME [DrugBank:] synonym: "Acuitel" RELATED BRAND_NAME [DrugBank:] synonym: "Quinazil" RELATED BRAND_NAME [DrugBank:] synonym: "Accupro" RELATED BRAND_NAME [DrugBank:] synonym: "Quinapril hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Accupril" RELATED BRAND_NAME [DrugBank:] 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: "Korec" RELATED BRAND_NAME [DrugBank:] synonym: "C25H31ClN2O5" RELATED FORMULA [ChEBI:] synonym: "C25H30N2O5.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[H].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IBBLRJGOOANPTQ-JKVLGAQCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07340 "KEGG COMPOUND" xref: KEGG DRUG:D00459 "KEGG DRUG" xref: KEGG COMPOUND:82586-55-8 "CAS Registry Number" xref: Beilstein:5699760 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8713 [Term] id: CHEBI:50003 name: amineptine hydrochloride def: "A hydrochloride that has formula C22H28ClNO2." [] synonym: "N-(6-carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid hydrochloride" RELATED [IUPAC:] synonym: "Maneon" RELATED BRAND_NAME [DrugBank:] synonym: "Survector" RELATED BRAND_NAME [DrugBank:] synonym: "C22H28ClNO2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VDPUXONTAVMIKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5682493 "Beilstein Registry Number" xref: ChemIDplus:30272-08-3 "CAS Registry Number" relationship: has_part CHEBI:32499 is_a: CHEBI:36807 [Term] id: CHEBI:6439 name: levobunolol hydrochloride def: "A hydrochloride that has formula C17H25NO3.HCl." [] synonym: "Betagan" RELATED BRAND_NAME [KEGG DRUG:] 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: "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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DNTDOBSIBZKFCP-YDALLXLXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27912-14-7 "CAS Registry Number" xref: KEGG DRUG:D01025 "KEGG DRUG" xref: KEGG COMPOUND:27912-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C08228 "KEGG COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:6438 [Term] id: CHEBI:50140 name: methadone hydrochloride def: "A hydrochloride that has formula C21H28ClNO." [] synonym: "Physeptone" RELATED BRAND_NAME [DrugBank:] synonym: "Heptadon" RELATED BRAND_NAME [DrugBank:] synonym: "Algolysin" RELATED [ChemIDplus:] synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenadone hydrochloride" RELATED [DrugBank:] synonym: "(+-)-methadone hydrochloride" RELATED [DrugBank:] synonym: "Dolophine hydrochloride" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Adolan" RELATED BRAND_NAME [DrugBank:] synonym: "DL-Methadone hydrochloride" RELATED [DrugBank:] synonym: "C21H28ClNO" RELATED FORMULA [ChEBI:] synonym: "C21H27NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=FJQXCDYVZAHXNS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:1095-90-5 "CAS Registry Number" xref: Beilstein:3919789 "Beilstein Registry Number" xref: ChemIDplus:1095-90-5 "CAS Registry Number" xref: KEGG DRUG:D02102 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:6807 [Term] id: CHEBI:5819 name: hydroxyzine hydrochloride def: "A hydrochloride that has formula C21H27ClN2O2.2HCl." [] synonym: "Hydroxyzine dihydrochloride" RELATED [ChemIDplus:] synonym: "Hydroxyzine HCl" RELATED [ChemIDplus:] synonym: "Atarax" RELATED BRAND_NAME [ChemIDplus:] synonym: "C21H27ClN2O2.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H29Cl3N2O2" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ANOMHKZSQFYSBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00557 "DrugBank" xref: Beilstein:3797994 "Beilstein Registry Number" xref: KEGG DRUG:D00672 "KEGG DRUG" xref: ChemIDplus:2192-20-3 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:5818 [Term] id: CHEBI:50224 name: dexrazoxane hydrochloride def: "A hydrochloride that has formula C11H17ClN4O4." [] synonym: "Totect" RELATED BRAND_NAME [ChemIDplus:] synonym: "Zinecard" RELATED BRAND_NAME [DrugBank:] synonym: "Cardioxane" RELATED BRAND_NAME [DrugBank:] synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17ClN4O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BIFMNMPSIYHKDN-FJXQXJEOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149003-01-0 "CAS Registry Number" xref: DrugBank:DB00380 "DrugBank" xref: Beilstein:11305963 "Beilstein Registry Number" relationship: has_part CHEBI:50223 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:35554 relationship: has_role CHEBI:38161 relationship: has_role CHEBI:35705 is_a: CHEBI:36807 [Term] id: CHEBI:50362 name: cimetidine hydrochloride def: "A hydrochloride that has formula C10H17ClN6S." [] synonym: "Tagamet" RELATED BRAND_NAME [DrugBank:] synonym: "Cimetidine HCl" RELATED [ChemIDplus:] synonym: "C10H17ClN6S" RELATED FORMULA [ChEBI:] synonym: "C10H16N6S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QJHCNBWLPSXHBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70059-30-2 "CAS Registry Number" xref: DrugBank:DB00501 "DrugBank" xref: KEGG DRUG:D03503 "KEGG DRUG" relationship: has_part CHEBI:3699 is_a: CHEBI:36807 relationship: has_role CHEBI:49201 [Term] id: CHEBI:32014 name: pirenzepine hydrochloride def: "A hydrochloride that has formula C19H23Cl2N5O2." [] synonym: "11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23Cl2N5O2" RELATED FORMULA [ChEBI:] synonym: "C19H21N5O2.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFNMBRCFFADNAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00670 "DrugBank" xref: KEGG DRUG:D01297 "KEGG DRUG" xref: Beilstein:4732388 "Beilstein Registry Number" relationship: has_part CHEBI:8247 is_a: CHEBI:36807 [Term] id: CHEBI:30961 name: pyridoxine hydrochloride def: "A hydrochloride that has formula C8H12ClNO3." [] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B6 hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "pyridoxol hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "C8H12ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cc1ncc(CO)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=ZUFQODAHGAHPFQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:58-56-0 "CAS Registry Number" xref: Beilstein:3632435 "Beilstein Registry Number" xref: ChemIDplus:58-56-0 "CAS Registry Number" xref: Gmelin:1067921 "Gmelin Registry Number" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:16709 [Term] id: CHEBI:8777 name: ranitidine hydrochloride def: "A hydrochloride that has formula C13H22N4O3S.HCl." [] synonym: "Ranibloc" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrolav" RELATED BRAND_NAME [DrugBank:] synonym: "Nu-Ranit" RELATED BRAND_NAME [DrugBank:] synonym: "Rani-nerton" RELATED BRAND_NAME [DrugBank:] synonym: "Fendibina" RELATED BRAND_NAME [DrugBank:] synonym: "Raniben" RELATED BRAND_NAME [DrugBank:] synonym: "Alquen" RELATED BRAND_NAME [DrugBank:] synonym: "Coralen" RELATED BRAND_NAME [DrugBank:] synonym: "Kuracid" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrial" RELATED BRAND_NAME [DrugBank:] synonym: "Ranitidine HCL" RELATED [ChemIDplus:] synonym: "Ranibeta" RELATED BRAND_NAME [DrugBank:] synonym: "Rani-Q" RELATED BRAND_NAME [DrugBank:] synonym: "Raniberl" RELATED BRAND_NAME [DrugBank:] synonym: "Zantac" RELATED BRAND_NAME [DrugBank:] synonym: "Gastridina" RELATED BRAND_NAME [DrugBank:] synonym: "(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H22N4O3S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H23ClN4O3S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;" RELATED InChI [ChEBI:] synonym: "InChIKey=GGWBHVILAJZWKJ-KJEVSKRMSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00863 "DrugBank" xref: ChemIDplus:66357-59-3 "CAS Registry Number" xref: KEGG DRUG:D00673 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:8776 [Term] id: CHEBI:50377 name: famotidine hydrochloride def: "A hydrochloride that has formula C8H15N7O2S3.HCl." [] synonym: "Famotidine HCl" RELATED [ChemIDplus:] synonym: "N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N7O2S3.HCl" RELATED FORMULA [ChEBI:] synonym: "C8H16ClN7O2S3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N7O2S3.ClH/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OONJNILIBCMSNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108885-67-2 "CAS Registry Number" xref: Beilstein:5685659 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4975 [Term] id: CHEBI:9589 name: ticlopidine hydrochloride def: "A hydrochloride that has formula C14H15Cl2NS." [] synonym: "Ticlopidine HCl" RELATED [ChemIDplus:] synonym: "Ticlodone" RELATED BRAND_NAME [ChemIDplus:] synonym: "Tiklyd" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ticlid" RELATED BRAND_NAME [DrugBank:] synonym: "Ticlopid" RELATED BRAND_NAME [ChEBI:] synonym: "5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H15Cl2NS" RELATED FORMULA [ChEBI:] synonym: "C14H14ClNS.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].Clc1ccccc1CN1CCc2sccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTKNGOHFNXIVOS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4037097 "Beilstein Registry Number" xref: DrugBank:DB00208 "DrugBank" xref: ChemIDplus:53885-35-1 "CAS Registry Number" xref: KEGG DRUG:D01028 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:9588 [Term] id: CHEBI:9606 name: tirofiban hydrochloride def: "A hydrochloride that has formula C22H39ClN2O7S." [] synonym: "Aggrastat" RELATED BRAND_NAME [DrugBank:] synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid hydrochloride monohydrate" RELATED [IUPAC:] synonym: "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tirofiban hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Tirofiban HCl" RELATED [ChemIDplus:] synonym: "C22H39ClN2O7S" RELATED FORMULA [ChEBI:] synonym: "C22H36N2O5S.HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].O.[Cl-].CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWAAPJPFZPHHBC-FGJQBABTSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01029 "KEGG DRUG" xref: ChemIDplus:150915-40-5 "CAS Registry Number" xref: Beilstein:6169319 "Beilstein Registry Number" xref: DrugBank:DB00775 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:9605 [Term] id: CHEBI:50512 name: lidocaine hydrochloride def: "The anhydrous form of the hydrochloride salt of lidocaine." [] synonym: "2-Diethylamino-2',6'-acetoxylidide hydrochloride" RELATED [ChemIDplus:] synonym: "Lidocaton" RELATED BRAND_NAME [ChEBI:] synonym: "Lidopen" RELATED BRAND_NAME [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "omega-Diethylamino-2,6-dimethylacetanilide hydrochloride" RELATED [ChemIDplus:] synonym: "alpha-Diethylamino-2,6-acetoxylidine hydrochloride" RELATED [ChemIDplus:] synonym: "Alphacaine N" RELATED BRAND_NAME [DrugBank:] synonym: "Esracaine" RELATED BRAND_NAME [DrugBank:] synonym: "Alphacaine SP" RELATED BRAND_NAME [DrugBank:] synonym: "Lidocaine hydrochloride anhydrous" RELATED [ChemIDplus:] synonym: "Anestacon" RELATED BRAND_NAME [DrugBank:] synonym: "C14H22N2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C14H23ClN2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O.ClH/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);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYBQHJMYDGVZRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02086 "KEGG DRUG" xref: DrugBank:DB00281 "DrugBank" xref: Beilstein:3917968 "Beilstein Registry Number" xref: ChemIDplus:73-78-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:6456 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:38070 [Term] id: CHEBI:60791 name: lidocaine hydrochloride monohydrate def: "The monohydrate form of lidocaine hydrochloride." [] synonym: "2-(diethylamino)-2',6'-acetoxylidide monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Xylocard" RELATED BRAND_NAME [ChEBI:] synonym: "diethylaminoacet-2,6-xylidide hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "lidocaine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide monohydrochloride monohydrate" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25ClN2O2" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22N2O.ClH.H2O/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);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YECIFGHRMFEPJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08127 "KEGG DRUG" xref: KEGG DRUG:6108-05-0 "CAS Registry Number" xref: Reaxys:18845016 "Reaxys Registry Number" xref: DrugBank:DB00281 "DrugBank" xref: ChemIDplus:6108-05-0 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:50512 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:38070 [Term] id: CHEBI:8094 name: phenylephrine hydrochloride def: "A hydrochloride that has formula C9H13NO2.HCl." [] synonym: "Mydfrin" RELATED BRAND_NAME [DrugBank:] synonym: "Neo-Synephrine" RELATED BRAND_NAME [DrugBank:] synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dionephrine" RELATED BRAND_NAME [DrugBank:] synonym: "C9H13NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C9H14ClNO2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CNC[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYSGIYOVXAGKQ-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4158948 "Beilstein Registry Number" xref: Patent:US1954389 "Patent" xref: Patent:US1932347 "Patent" xref: KEGG DRUG:D00511 "KEGG DRUG" xref: ChemIDplus:61-76-7 "CAS Registry Number" xref: DrugBank:DB00388 "DrugBank" relationship: has_part CHEBI:8093 is_a: CHEBI:36807 [Term] id: CHEBI:8429 name: procainamide hydrochloride def: "A hydrochloride which has procainamide as the amino component." [] synonym: "4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Procamide" RELATED BRAND_NAME [DrugBank:] synonym: "PA" RELATED [ChEBI:] synonym: "Procan" RELATED BRAND_NAME [DrugBank:] synonym: "Procanbid" RELATED BRAND_NAME [DrugBank:] synonym: "Procapan" RELATED BRAND_NAME [DrugBank:] synonym: "Pronestyl" RELATED BRAND_NAME [DrugBank:] synonym: "C13H21N3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H22ClN3O" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCN(CC)CCNC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ABTXGJFUQRCPNH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8253539 "PubMed citation" xref: KEGG DRUG:D00477 "KEGG DRUG" xref: DrugBank:DB01035 "DrugBank" xref: ChemIDplus:614-39-1 "CAS Registry Number" xref: Beilstein:3729517 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8428 relationship: has_role CHEBI:38070 [Term] id: CHEBI:2640 name: amiloride hydrochloride def: "A hydrochloride that has formula C6H8ClN7O.2H2O.HCl." [] synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amilorid hydrochlorid-2-wasser" RELATED [ChemIDplus:] synonym: "Modamide" RELATED INN [ChemIDplus:] synonym: "C6H8ClN7O.2H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].O.O.[Cl-].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTKVFMLMEYCWMK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4038903 "Beilstein Registry Number" xref: ChemIDplus:17440-83-4 "CAS Registry Number" xref: KEGG DRUG:D00649 "KEGG DRUG" xref: DrugBank:DB00594 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:2639 [Term] id: CHEBI:50652 name: amodiaquine hydrochloride def: "A hydrochloride that has formula C20H28Cl3N3O3." [] synonym: "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol dihydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amodiaquin dihydrochloride dihydrate" RELATED [ChemIDplus:] synonym: "Flavoquine" RELATED BRAND_NAME [DrugBank:] synonym: "C20H28Cl3N3O3" RELATED FORMULA [ChEBI:] synonym: "C20H22ClN3O.2HCl.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YVNAYSHNIILOJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02466 "KEGG DRUG" xref: ChemIDplus:6398-98-7 "CAS Registry Number" xref: DrugBank:DB00613 "DrugBank" relationship: has_part CHEBI:2674 is_a: CHEBI:36807 [Term] id: CHEBI:6213 name: (R)-adrenaline hydrochloride def: "A hydrochloride that has formula C9H13NO3.HCl." [] synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "L-adrenaline hydrochloride" RELATED [ChemIDplus:] synonym: "epinephrine hydrochloride" RELATED [KEGG DRUG:] synonym: "L-epinephrine hydrochloride" RELATED [ChemIDplus:] synonym: "C9H13NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CNC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATADHKWKHYVBTJ-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00668 "DrugBank" xref: Beilstein:6119132 "Beilstein Registry Number" xref: KEGG DRUG:55-31-2 "CAS Registry Number" xref: KEGG DRUG:D00996 "KEGG DRUG" xref: ChemIDplus:55-31-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:28918 [Term] id: CHEBI:50687 name: metronidazole hydrochloride def: "A hydrochloride that has formula C6H9N3O3.HCl." [] synonym: "2-Methyl-5-nitroimidazole-1-ethanol hydrochloride" RELATED [ChemIDplus:] synonym: "2-Methyl-5-nitroimidazole-1-ethanol monohydrochloride" RELATED [ChemIDplus:] synonym: "Flagyl" RELATED BRAND_NAME [DrugBank:] synonym: "Metronidazole HCl" RELATED [ChemIDplus:] synonym: "Flagyl I.V." RELATED BRAND_NAME [KEGG DRUG:] synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3O3.HCl" RELATED FORMULA [ChEBI:] synonym: "C6H10ClN3O3" RELATED FORMULA [ChEBI:] synonym: "C6H9N3O3.ClH" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[Cl-].Cc1ncc(n1CCO)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPTPAIQTXYFGJC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05016 "KEGG DRUG" xref: ChemIDplus:69198-10-3 "CAS Registry Number" xref: Beilstein:11001903 "Beilstein Registry Number" xref: DrugBank:DB00916 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:6909 [Term] id: CHEBI:50697 name: minocycline hydrochloride def: "A hydrochloride that has formula C23H27N3O7.HCl." [] synonym: "Arestin" RELATED BRAND_NAME [DrugBank:] synonym: "Solodyn" RELATED BRAND_NAME [DrugBank:] synonym: "(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Minomycin" RELATED BRAND_NAME [DrugBank:] synonym: "Dynacin" RELATED BRAND_NAME [DrugBank:] synonym: "Minocin" RELATED BRAND_NAME [DrugBank:] synonym: "C23H27N3O7.HCl" RELATED FORMULA [ChEBI:] synonym: "C23H28ClN3O7" RELATED FORMULA [ChEBI:] synonym: "C23H27N3O7.Cl.H" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLMUAFMGXXHGLU-VQAITOIOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4836328 "Beilstein Registry Number" xref: ChemIDplus:13614-98-7 "CAS Registry Number" xref: DrugBank:DB01017 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:50694 [Term] id: CHEBI:50727 name: mitoxantrone dihydrochloride def: "A hydrochloride that has formula C22H28N4O6.2ClH." [] synonym: "Mitoxantrone hydrochloride" RELATED [ChemIDplus:] synonym: "1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Novantrone" RELATED BRAND_NAME [DrugBank:] synonym: "Novantron" RELATED BRAND_NAME [DrugBank:] synonym: "C22H28N4O6.2ClH" RELATED FORMULA [ChemIDplus:] synonym: "C22H30Cl2N4O6" RELATED FORMULA [ChEBI:] synonym: "C22H28N4O6.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAHQPTJLOCWVPG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70476-82-3 "CAS Registry Number" xref: KEGG DRUG:D02166 "KEGG DRUG" xref: DrugBank:DB01204 "DrugBank" xref: Beilstein:4835931 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:50729 relationship: has_role CHEBI:35610 [Term] id: CHEBI:8460 name: promazine hydrochloride def: "A hydrochloride that has formula C17H20N2S.HCl." [] synonym: "Protactyl" RELATED BRAND_NAME [DrugBank:] synonym: "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "10H-Phenothiazine-10-propanamine, N,N-dimethyl-,monohydrochloride" RELATED [ChemIDplus:] synonym: "10-(gamma-Dimethylamino-n-propyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "10-(3-(Dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVSXRLRGOICGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53-60-1 "CAS Registry Number" xref: Beilstein:3753230 "Beilstein Registry Number" xref: DrugBank:DB00420 "DrugBank" xref: KEGG DRUG:D00797 "KEGG DRUG" relationship: has_part CHEBI:8459 is_a: CHEBI:36807 [Term] id: CHEBI:50740 name: raloxifene hydrochloride def: "A hydrochloride that has formula C28H27NO4S.HCl." [] synonym: "Evista" RELATED BRAND_NAME [DrugBank:] synonym: "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxy-2-(p-hydroxyphenyl)benzo(b)thien-3-yl-p-(2-piperidinoethoxy)phenyl ketone, hydrochloride" RELATED [ChemIDplus:] synonym: "C28H27NO4S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C28H28ClNO4S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKXVVCILCIUCLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00481 "DrugBank" xref: Beilstein:6036780 "Beilstein Registry Number" xref: ChemIDplus:82640-04-8 "CAS Registry Number" xref: KEGG DRUG:D02217 "KEGG DRUG" relationship: has_part CHEBI:8772 is_a: CHEBI:36807 [Term] id: CHEBI:31780 name: lofepramine hydrochloride def: "A tricyclic antidepressant that has formula C26H27ClN2O.HCl." [] synonym: "Lofepramine hydrochloride" EXACT [ChemIDplus:] 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]methylamino}ethanone hydrochloride" RELATED [ChEBI:] 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: "Gamonil" RELATED [ChemIDplus:] synonym: "clopepramine hydrochloride" RELATED [ChemIDplus:] synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenone monohydrochloride" RELATED [ChemIDplus:] synonym: "C26H27ClN2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=ZWZIQPOLMDPIQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6555366 "Beilstein Registry Number" xref: KEGG DRUG:D01285 "KEGG DRUG" xref: ChemIDplus:26786-32-3 "CAS Registry Number" is_a: CHEBI:36809 relationship: has_part CHEBI:47782 is_a: CHEBI:36807 [Term] id: CHEBI:8598 name: protriptyline hydrochloride def: "A tricyclic antidepressant that has formula C19H21N.HCl." [] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "MK-240" RELATED [ChemIDplus:] synonym: "Protriptyline hydrochloride" EXACT [ChemIDplus:] synonym: "Triptil" RELATED [ChemIDplus:] synonym: "Concordin" RELATED [ChemIDplus:] synonym: "C19H21N.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H22ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OGQDIIKRQRZXJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6248587 "Beilstein Registry Number" xref: ChemIDplus:1225-55-4 "CAS Registry Number" xref: KEGG DRUG:D00484 "KEGG DRUG" is_a: CHEBI:36809 relationship: has_part CHEBI:8597 is_a: CHEBI:36807 [Term] id: CHEBI:50854 name: hydrocortamate hydrochloride def: "A hydrochloride that has formula C27H41NO6.ClH." [] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H41NO6.ClH" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKQNAIYKSALPKV-OYHXESGYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:125-03-1 "CAS Registry Number" xref: DrugBank:DB00769 "DrugBank" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:50851 [Term] id: CHEBI:8492 name: propiomazine hydrochloride def: "A hydrochloride that has formula C20H24N2OS.HCl." [] synonym: "1-(10-(2-(Dimethylamino)propyl)phenothiazin-2-yl)-1-propanone monohydrochloride" RELATED [ChemIDplus:] synonym: "Propiomazine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Largon" RELATED [KEGG COMPOUND:] synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2OS.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGVNGSMLNPWNNA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00777 "DrugBank" xref: KEGG COMPOUND:C07384 "KEGG COMPOUND" xref: Beilstein:3783816 "Beilstein Registry Number" xref: ChemIDplus:1240-15-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8491 [Term] id: CHEBI:32314 name: ziprasidone hydrochloride hydrate def: "The hydrochloride hydrate salt of ziprasidone." [] synonym: "5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Geodon" RELATED BRAND_NAME [DrugBank:] synonym: "Ziprasidone hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "C21H21ClN4OS.H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H24Cl2N4O2S" RELATED FORMULA [ChEBI:] synonym: "[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCBZSCBNOOIHFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00246 "DrugBank" xref: KEGG DRUG:D01939 "KEGG DRUG" xref: KEGG DRUG:138982-67-9 "CAS Registry Number" xref: ChemIDplus:138982-67-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:10119 is_a: CHEBI:35505 [Term] id: CHEBI:8462 name: promethazine hydrochloride def: "The hydrochloride salt of promethazine." [] synonym: "10-(3-Dimethylaminoisopropyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "N-(2'-dimethylamino-2'-methyl)ethylphenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "N-(2-dimethylaminopropyl-1)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "Fenergan" RELATED BRAND_NAME [DrugBank:] synonym: "Phenergan" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-10-(2-(Dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "10-(2-Dimethylamino-1-propyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "promethazine HCl" RELATED [ChemIDplus:] synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2S.ClH/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;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPDBLUZJRXNNZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01069 "DrugBank" xref: ChemIDplus:58-33-3 "CAS Registry Number" xref: Beilstein:4166397 "Beilstein Registry Number" xref: KEGG DRUG:D00480 "KEGG DRUG" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:36807 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50857 relationship: has_part CHEBI:61214 [Term] id: CHEBI:9655 name: trazodone hydrochloride def: "A hydrochloride salt prepared from equimolar amounts of trazodone and hydrogen chloride." [] synonym: "2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-s-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride" RELATED [ChemIDplus:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Trazodone HCl" RELATED [ChemIDplus:] synonym: "Desyrel" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C19H22ClN5O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H23Cl2N5O" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHHDIOKRWWOXMT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00656 "DrugBank" xref: Beilstein:5688374 "Beilstein Registry Number" xref: KEGG DRUG:D00820 "KEGG DRUG" xref: ChemIDplus:25332-39-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:9654 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:35469 [Term] id: CHEBI:9712 name: triflupromazine hydrochloride def: "A hydrochloride that has formula C18H19F3N2S.HCl." [] synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "Triflupromazine HCl" RELATED [ChemIDplus:] synonym: "10-(3-Dimethylaminopropyl)-2-(trifluoromethyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "Fluopromazine monohydrochloride" RELATED [ChemIDplus:] synonym: "Triflupromazine hydrochloride" EXACT [ChemIDplus:] synonym: "Triflupromazine monohydrochloride" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Trifluopromazine hydrochloride" RELATED [ChemIDplus:] synonym: "C18H19F3N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNWXGFYRHWUKG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00800 "KEGG DRUG" xref: DrugBank:DB00508 "DrugBank" xref: ChemIDplus:1098-60-8 "CAS Registry Number" xref: Beilstein:3801519 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:9711 [Term] id: CHEBI:51025 name: methixene hydrochloride def: "A hydrate that has formula C20H26ClNOS." [] synonym: "1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methixene HCl" RELATED [ChemIDplus:] synonym: "1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Methixene hydrochloride hydrate" RELATED [KEGG DRUG:] synonym: "C20H26ClNOS" RELATED FORMULA [ChEBI:] synonym: "C20H23NS.HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].O.[Cl-].CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RAOHHYUBMJLHNC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00340 "DrugBank" xref: ChemIDplus:7081-40-5 "CAS Registry Number" xref: KEGG DRUG:D01871 "KEGG DRUG" relationship: has_part CHEBI:51024 is_a: CHEBI:36807 is_a: CHEBI:35505 [Term] id: CHEBI:31228 name: apomorphine hydrochloride def: "A hydrate that has formula C34H38Cl2N2O5." [] synonym: "Apmorphine hydrochloride hemihydrate" RELATED [ChemIDplus:] synonym: "bis(6abeta-aporphine-10,11-diol) dihydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aR)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo(de,g)chinolin-10,11-diol hydrochlorid" RELATED [ChemIDplus:] synonym: "Apomorphine HCl" RELATED [ChemIDplus:] synonym: "6abeta-Aporphine-10,11-diol hydrochloride hemihydrate" RELATED [ChemIDplus:] synonym: "Apomorphin hydrochlorid wasser (2/1)" RELATED [ChemIDplus:] synonym: "C34H38Cl2N2O5" RELATED FORMULA [ChEBI:] synonym: "(C17H17NO2)2.2HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].O.[Cl-].[Cl-].[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23.[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXWQXGNFZLHLHQ-DPFCLETOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02004 "KEGG DRUG" xref: ChemIDplus:41372-20-7 "CAS Registry Number" xref: DrugBank:DB00714 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:48538 is_a: CHEBI:35505 [Term] id: CHEBI:51037 name: epinastine hydrochloride def: "A hydrochloride that has formula C16H15N3.HCl." [] synonym: "C16H15N3.HCl" RELATED FORMULA [ChEBI:] synonym: "C16H16ClN3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].NC1=NCC2N1c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKXSGUIOOQPGAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3576207 "Beilstein Registry Number" xref: DrugBank:DB00751 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:51032 [Term] id: CHEBI:51040 name: minaprine hydrochloride def: "A hydrochloride that has formula C17H22N4O.2HCl." [] synonym: "Minaprine HCl" RELATED [ChemIDplus:] synonym: "4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine dihydrochloride" RELATED [ChemIDplus:] synonym: "Minaprine dihydrochloride" RELATED [ChemIDplus:] synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride" RELATED [ChemIDplus:] synonym: "3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine dihydrochloride" RELATED [ChemIDplus:] synonym: "C17H22N4O.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H24Cl2N4O" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNUCGROXDZMCJI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25953-17-7 "CAS Registry Number" xref: Beilstein:6024029 "Beilstein Registry Number" xref: KEGG DRUG:D05040 "KEGG DRUG" xref: DrugBank:DB00805 "DrugBank" relationship: has_part CHEBI:51038 is_a: CHEBI:36807 [Term] id: CHEBI:4449 name: desipramine hydrochloride def: "A hydrochloride that has formula C18H23ClN2." [] synonym: "10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine monohydrochloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine monohydrochloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine hydrochloride" RELATED [ChemIDplus:] synonym: "Desimipramine, hydrochloride" RELATED [ChemIDplus:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine hydrochloride" RELATED [ChemIDplus:] synonym: "N-(gamma-Methylaminopropyl)iminodibenzyl hydrochloride" RELATED [ChemIDplus:] synonym: "DMI hydrochloride" RELATED [ChemIDplus:] synonym: "Desipramine monohydrochloride" RELATED [ChemIDplus:] synonym: "Desipramine HCl" RELATED [ChemIDplus:] synonym: "Imipraminedemethyl hydrochloride" RELATED [ChemIDplus:] synonym: "Demethylimipramine hydrochloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine chloride" RELATED [ChemIDplus:] synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:] synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2.ClH/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;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XAEWZDYWZHIUCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58-28-6 "CAS Registry Number" xref: KEGG DRUG:D00812 "KEGG DRUG" xref: DrugBank:DB01151 "DrugBank" xref: Beilstein:4166006 "Beilstein Registry Number" relationship: has_part CHEBI:47781 is_a: CHEBI:36807 [Term] id: CHEBI:51045 name: cyclizine hydrochloride def: "A hydrochloride salt consisting of equimolar amount s of cyclizine and hydrogen chloride." [] synonym: "1-(Diphenylmethyl)-4-methylpiperazine monohydrochloride" RELATED [ChemIDplus:] synonym: "cyclizine monohydrochloride" RELATED [ChemIDplus:] synonym: "1-(diphenylmethyl)-4-methylpiperazine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclizine HCl" RELATED [ChemIDplus:] synonym: "Valoid" RELATED BRAND_NAME [ChEBI:] synonym: "(+-)-1-diphenylmethyl-4-methylpiperazine hydrochloride" RELATED [ChemIDplus:] synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:] synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKPBEPCQTDRZSE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3743457 "Beilstein Registry Number" xref: KEGG DRUG:D03622 "KEGG DRUG" xref: ChemIDplus:303-25-3 "CAS Registry Number" xref: DrugBank:DB01176 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:3994 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:50919 [Term] id: CHEBI:5791 name: hydromorphone hydrochloride def: "A hydrochloride that has formula C17H19NO3.HCl." [] synonym: "3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-alpha-Epoxy-3-hydroxy-17-methylmorphinan-6-one hydrochloride" RELATED [ChemIDplus:] synonym: "Dihydromorphinone hydrochloride" RELATED [ChemIDplus:] synonym: "Hydromorphone HCl" RELATED [ChemIDplus:] synonym: "C17H19NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H20ClNO3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3.ClH/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;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHILEZUETWRSHC-NRGUFEMZSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00327 "DrugBank" xref: Beilstein:4731289 "Beilstein Registry Number" xref: KEGG DRUG:D00839 "KEGG DRUG" xref: ChemIDplus:71-68-1 "CAS Registry Number" relationship: has_part CHEBI:5790 is_a: CHEBI:36807 [Term] id: CHEBI:9087 name: selegiline hydrochloride def: "A hydrochloride that has formula C13H18NCl." [] synonym: "(-)-phenylisopropylmethylpropynylamine" RELATED [ChemIDplus:] synonym: "Selegiline hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Selegiline HCl" RELATED [ChemIDplus:] synonym: "Zelapar" RELATED BRAND_NAME [DrugBank:] synonym: "Eldepryl" RELATED BRAND_NAME [KEGG DRUG:] synonym: "selegiline hydrochloride" RELATED INN [ChEBI:] synonym: "N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18NCl" RELATED FORMULA [ChEBI:] synonym: "C13H17N.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IYETZZCWLLUHIJ-UTONKHPSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00785 "KEGG DRUG" xref: Beilstein:6001504 "Beilstein Registry Number" xref: KEGG COMPOUND:C07948 "KEGG COMPOUND" xref: DrugBank:DB01037 "DrugBank" xref: ChemIDplus:14611-52-0 "CAS Registry Number" xref: KEGG COMPOUND:14611-52-0 "CAS Registry Number" relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48560 relationship: has_role CHEBI:38623 relationship: has_part CHEBI:50350 is_a: CHEBI:36807 [Term] id: CHEBI:31843 name: mianserin hydrochloride def: "A hydrochloride that has formula C18H21ClN2." [] synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)-pyrazino(1,2-a)azepine monohydrochloride" RELATED [ChemIDplus:] synonym: "2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine hydrochloride" RELATED [ChemIDplus:] synonym: "Mianserine hydrochloride" RELATED [ChemIDplus:] synonym: "Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, monohydrochloride" RELATED [ChemIDplus:] synonym: "C18H21ClN2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN1CCN2C(C1)c1ccccc1Cc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPFMWCWRVTGKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4280594 "Beilstein Registry Number" xref: KEGG DRUG:D01358 "KEGG DRUG" xref: DrugBank:DB06148 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:51137 [Term] id: CHEBI:9944 name: venlafaxine hydrochloride def: "A hydrochloride that has formula C17H27NO2.HCl." [] synonym: "Wy 45030" RELATED [ChemIDplus:] synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-1-(alpha-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride" RELATED [ChemIDplus:] synonym: "Venlafaxine HCl" RELATED [ChemIDplus:] synonym: "C17H27NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO2.ClH/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;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYRYFNHXARDNFZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00821 "KEGG DRUG" xref: Beilstein:4240401 "Beilstein Registry Number" xref: ChemIDplus:99300-78-4 "CAS Registry Number" xref: DrugBank:DB00285 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:9943 [Term] id: CHEBI:32286 name: alfuzosin hydrochloride def: "A hydrochloride that has formula C19H27N5O4.HCl." [] synonym: "N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide monohydrochloride" RELATED [ChemIDplus:] synonym: "Uroxatral" RELATED BRAND_NAME [DrugBank:] synonym: "C19H27N5O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H28ClN5O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTNKWDJILNVLGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81403-68-1 "CAS Registry Number" xref: KEGG DRUG:D01692 "KEGG DRUG" xref: Beilstein:6034829 "Beilstein Registry Number" xref: DrugBank:DB00346 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:51141 [Term] id: CHEBI:8449 name: procyclidine hydrochloride def: "A hydrochloride that has formula C19H29NO.HCl." [] synonym: "Tricyclamol hydrochloride" RELATED [ChemIDplus:] synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-Procyclidine hydrochloride" RELATED [ChemIDplus:] synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "C19H29NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFSPFXJSEHCTTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4039815 "Beilstein Registry Number" xref: DrugBank:DB00387 "DrugBank" xref: KEGG DRUG:D00782 "KEGG DRUG" xref: ChemIDplus:1508-76-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8448 [Term] id: CHEBI:51148 name: pramipexole hydrochloride anhydrous def: "A hydrochloride that has formula C10H17N3S.2ClH." [] synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Pramipexole dihydrochloride" RELATED [ChemIDplus:] synonym: "C10H17N3S.2ClH" RELATED FORMULA [ChemIDplus:] synonym: "C10H19Cl2N3S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMNWXHSYPXQFSK-KLXURFKVSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104632-25-9 "CAS Registry Number" xref: Beilstein:6491969 "Beilstein Registry Number" xref: DrugBank:DB00413 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:8356 [Term] id: CHEBI:51147 name: pramipexole hydrochloride synonym: "[H+].[H+].O.[Cl-].[Cl-].CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APVQOOKHDZVJEX-QTPLPEIMSA-N" RELATED InChIKey [ChEBI:] relationship: has_part CHEBI:8356 is_a: CHEBI:35505 relationship: has_part CHEBI:51148 [Term] id: CHEBI:8500 name: propranolol hydrochloride def: "A hydrochloride that has formula C16H21NO2.HCl." [] synonym: "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(1-Naphthyloxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "1-Isopropylamino-3-(1-naphthoxy)-propan-2-ol-hydrochloride" RELATED [ChemIDplus:] synonym: "(+-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "C16H22ClNO2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRUPTIKESYGQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:318-98-9 "CAS Registry Number" xref: Beilstein:4164259 "Beilstein Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: KEGG DRUG:D00483 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:8499 [Term] id: CHEBI:51161 name: dexpropranolol hydrochloride def: "A hydrochloride that has formula C16H21NO2.HCl." [] synonym: "Dexpropranolol HCl" RELATED [ChemIDplus:] synonym: "D-Propranolol hydrochloride" RELATED [ChemIDplus:] synonym: "(+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CC(C)NC[C@@H](O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/t14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRUPTIKESYGQW-PFEQFJNWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5780491 "Beilstein Registry Number" xref: Beilstein:5780493 "Beilstein Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: ChemIDplus:13071-11-9 "CAS Registry Number" xref: KEGG DRUG:D03729 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:8736 [Term] id: CHEBI:8498 name: dextropropoxyphene hydrochloride def: "A hydrochloride that has formula C22H29NO2.HCl." [] synonym: "Propoxyphene HCl" RELATED [ChemIDplus:] synonym: "(+)-Propoxyphene hydrochloride" RELATED [ChemIDplus:] synonym: "(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate (ester) hydrochloride" RELATED [ChemIDplus:] synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane hydrochloride" RELATED [ChemIDplus:] synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride" RELATED [ChemIDplus:] synonym: "d-Propoxyphene monohydrochloride" RELATED [ChemIDplus:] synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H30ClNO2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMQBBUPJKANITL-MYXGOWFTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3921442 "Beilstein Registry Number" xref: KEGG DRUG:D00482 "KEGG DRUG" xref: DrugBank:DB00647 "DrugBank" xref: ChemIDplus:1639-60-7 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51173 [Term] id: CHEBI:51178 name: levopropoxyphene hydrochloride def: "A hydrochloride that has formula C22H29NO2.HCl." [] synonym: "L-Propoxyphene hydrochloride" RELATED [ChemIDplus:] synonym: "Levopropoxyphene HCl" RELATED [ChemIDplus:] synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "C22H30ClNO2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMQBBUPJKANITL-TVNLMDKXSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1596-70-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51174 [Term] id: CHEBI:7455 name: nalbuphine hydrochloride def: "A hydrochloride that has formula C21H27NO4.HCl." [] synonym: "N-Cyclobutylmethyl-14-hydroxydihydronormorphine hydrochloride" RELATED [ChemIDplus:] synonym: "Nalbuphine HCl" RELATED [ChemIDplus:] synonym: "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalbufina clorhidrato" RELATED [ChemIDplus:] synonym: "C21H27NO4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZLZPSJXMWGIFH-BCXQGASESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6761124 "Beilstein Registry Number" xref: ChemIDplus:23277-43-2 "CAS Registry Number" xref: DrugBank:DB00844 "DrugBank" xref: KEGG DRUG:D00843 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:7454 [Term] id: CHEBI:8604 name: pseudoephedrine hydrochloride def: "A hydrochloride that has formula C10H15NO.HCl." [] synonym: "D-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "L(+)-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "d-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "d-(alpha-(1-Methylamino)ethyl)benzyl alcohol hydrochloride" RELATED [ChemIDplus:] synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "C10H15NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C10H16ClNO" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BALXUFOVQVENIU-KXNXZCPBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00852 "DrugBank" xref: ChemIDplus:345-78-8 "CAS Registry Number" xref: Beilstein:3915112 "Beilstein Registry Number" xref: KEGG DRUG:D00485 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:51209 [Term] id: CHEBI:51213 name: pivmecillinam hydrochloride def: "A hydrochloride that has formula C21H34ClN3O5S." [] synonym: "Selexid" RELATED BRAND_NAME [ChemIDplus:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Melysin" RELATED BRAND_NAME [ChemIDplus:] synonym: "pivmecilinamo clorhidrato" RELATED [ChemIDplus:] synonym: "amdinocillin pivoxil hydrochloride" RELATED [ChEBI:] synonym: "C21H34ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHPXMYLONAGUPC-WKLLBTDKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32887-03-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51210 [Term] id: CHEBI:31191 name: alprenolol hydrochloride def: "A hydrochloride that has formula C15H23NO2.HCl." [] synonym: "1-[2-(prop-2-en-1-ylphenoxy)]-3-(isopropylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Alprenolol HCl" RELATED [ChemIDplus:] synonym: "1-Isopropylamino-3-(o-allylphenoxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2-Allylphenoxy)-3-isopropylamino-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "C15H23NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRCPAXJDDNWJBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13707-88-5 "CAS Registry Number" xref: KEGG DRUG:D01182 "KEGG DRUG" xref: DrugBank:DB00866 "DrugBank" xref: Beilstein:4029431 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51211 [Term] id: CHEBI:7479 name: Naratriptan hydrochloride def: "A hydrochloride that has formula C17H26ClN3O2S." [] synonym: "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-3-(1-methyl-4-piperidyl)indole-5-ethanesulfonamide monohydrochloride" RELATED [ChemIDplus:] synonym: "Naratriptan HCl" RELATED [ChemIDplus:] synonym: "C17H26ClN3O2S" RELATED FORMULA [ChEBI:] synonym: "C17H25N3O2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O2S.ClH/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;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWEZYKMQFAUBTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143388-64-1 "CAS Registry Number" xref: Beilstein:7786629 "Beilstein Registry Number" xref: KEGG DRUG:D00674 "KEGG DRUG" xref: DrugBank:DB00952 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:7478 [Term] id: CHEBI:7857 name: oxybutynin chloride def: "A hydrochloride that has formula C22H31NO3.HCl." [] synonym: "4-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride" RELATED [ChemIDplus:] synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolate hydrochloride" RELATED [ChemIDplus:] synonym: "4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H31NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SWIJYDAEGSIQPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00722 "KEGG DRUG" xref: ChemIDplus:1508-65-2 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" xref: Beilstein:4833152 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:7856 [Term] id: CHEBI:51330 name: esoxybutynin chloride def: "A hydrochloride that has formula C22H32ClNO3." [] synonym: "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:] synonym: "C22H31NO3.HCl" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H/t22-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWIJYDAEGSIQPZ-FTBISJDPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04057 "KEGG DRUG" xref: ChemIDplus:230949-16-3 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:51329 [Term] id: CHEBI:7495 name: nefazodone hydrochloride def: "A hydrochloride that has formula C25H32ClN5O2.HCl." [] synonym: "Nefazodone HCl" RELATED [ChEBI:] synonym: "1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta(sup 2)-1,2,4-triazolin-5-one monohydrochloride" RELATED [ChemIDplus:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H32ClN5O2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C25H33Cl2N5O2" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCKFEBIOUQECE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00819 "KEGG DRUG" xref: Beilstein:4636943 "Beilstein Registry Number" xref: DrugBank:DB01149 "DrugBank" xref: ChemIDplus:82752-99-6 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:7494 [Term] id: CHEBI:9446 name: terazosin hydrochloride dihydrate def: "A hydrate that has formula C19H25N5O4.2H2O.HCl." [] synonym: "6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine hydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(tetrahydro-2-furoyl)piperazine monohydrochloride dihydrate" RELATED [ChemIDplus:] synonym: "Terazosin monohydrochloride dihydrate" RELATED [ChemIDplus:] synonym: "C19H25N5O4.2H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H30ClN5O6" RELATED FORMULA [ChEBI:] synonym: "[H+].O.O.[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NZMOFYDMGFQZLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70024-40-7 "CAS Registry Number" xref: DrugBank:DB01162 "DrugBank" xref: KEGG DRUG:D00610 "KEGG DRUG" xref: Patent:DE2831112 "Patent" xref: Patent:US4251532 "Patent" is_a: CHEBI:36807 is_a: CHEBI:35505 relationship: has_part CHEBI:9445 [Term] id: CHEBI:31847 name: midodrine hydrochloride def: "A hydrochloride that has formula C12H18N2O4.HCl." [] synonym: "(+-)-2-Amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide monohydrochloride" RELATED [ChemIDplus:] synonym: "Midodrine HCl" RELATED [ChemIDplus:] synonym: "(+-)-1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride" RELATED [ChemIDplus:] synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-Midodrine hydrochloride" RELATED [ChemIDplus:] synonym: "C12H18N2O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C12H19ClN2O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].COc1ccc(OC)c(c1)C(O)CNC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGCQZNBCJBRZDT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3092-17-9 "CAS Registry Number" xref: DrugBank:DB00211 "DrugBank" xref: KEGG DRUG:D01307 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:6933 [Term] id: CHEBI:8365 name: prazosin hydrochloride def: "A hydrochloride that has formula C19H22ClN5O4." [] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine hydrochloride" RELATED [ChemIDplus:] synonym: "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Prazosin clorhidrato" RELATED [ChemIDplus:] synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline hydrochloride" RELATED [ChemIDplus:] synonym: "Prazosin HCl" RELATED [ChemIDplus:] synonym: "C19H22ClN5O4" RELATED FORMULA [ChEBI:] synonym: "C19H21N5O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFXFYZULCQKPIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00457 "DrugBank" xref: ChemIDplus:19237-84-4 "CAS Registry Number" xref: Beilstein:4303561 "Beilstein Registry Number" xref: KEGG DRUG:D00609 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:8364 [Term] id: CHEBI:3224 name: buspirone hydrochloride def: "A hydrochloride that has formula C21H32ClN5O2." [] synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,1-cyclopentanediacetamide monohydrochloride" RELATED [ChemIDplus:] synonym: "C21H32ClN5O2" RELATED FORMULA [ChEBI:] synonym: "C21H31N5O2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H31N5O2.ClH/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;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=RICLFGYGYQXUFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33386-08-2 "CAS Registry Number" xref: DrugBank:DB00490 "DrugBank" xref: KEGG DRUG:D00702 "KEGG DRUG" xref: Beilstein:5369604 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:3223 [Term] id: CHEBI:7859 name: oxycodone hydrochloride def: "A hydrochloride that has formula C18H22ClNO4." [] synonym: "Oxycodone HCl" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one hydrochloride" RELATED [ChemIDplus:] synonym: "Dihydrone hydrochloride" RELATED [ChemIDplus:] synonym: "14-Hydroxydihydrocodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "Dihydroxycodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrooxycodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "Oxycodone hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C18H22ClNO4" RELATED FORMULA [ChEBI:] synonym: "C18H21NO4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUZQPDBAOYKNLO-RKXJKUSZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08026 "KEGG COMPOUND" xref: ChemIDplus:124-90-3 "CAS Registry Number" xref: KEGG DRUG:D00847 "KEGG DRUG" xref: DrugBank:DB00497 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:7852 [Term] id: CHEBI:3438 name: carteolol hydrochloride def: "A hydrochloride that has formula C16H25ClN2O3." [] synonym: "5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydrocarbostyril monohydrochloride" RELATED [ChemIDplus:] synonym: "5-(3-tert-Butylamino-2-hydroxy-propoxy)-3,4-dihydro-2(1H)-chinolinon-hydrochlorid" RELATED [ChemIDplus:] synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2(1H)-quinolinone hydrochloride" RELATED [ChemIDplus:] synonym: "N-tert-butyl-2-hydroxy-3-[(2-oxo-1,2,3,4-tetrahydroquinolin-5-yl)oxy]propan-1-aminium chloride" RELATED [IUPAC:] synonym: "Carteolol HCl" RELATED [ChemIDplus:] synonym: "5-(2-Hydroxy-3-tert-butylamino)propoxy-3,4-dihydrocarbostyril hydrochloride" RELATED [ChemIDplus:] synonym: "C16H25ClN2O3" RELATED FORMULA [ChEBI:] synonym: "C16H24N2O3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYBXRCFPOTXTJF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00521 "DrugBank" xref: KEGG DRUG:D00599 "KEGG DRUG" xref: ChemIDplus:51781-21-6 "CAS Registry Number" xref: Beilstein:5784965 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:39456 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 relationship: has_part CHEBI:61202 [Term] id: CHEBI:9710 name: trifluoperazine hydrochloride def: "A hydrochloride that has formula C21H24F3N3S.2HCl." [] synonym: "Trifluoperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine dihydrochloride" RELATED [ChemIDplus:] synonym: "Trifluoperazine HCl" RELATED [ChemIDplus:] synonym: "Trifluoroperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "Trifluperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "C21H24F3N3S.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H26Cl2F3N3S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24F3N3S.2ClH/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;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BXDAOUXDMHXPDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00799 "KEGG DRUG" xref: DrugBank:DB00831 "DrugBank" xref: Beilstein:3820024 "Beilstein Registry Number" xref: ChemIDplus:440-17-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:45951 [Term] id: CHEBI:51739 name: acridine orange def: "Fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively." [] synonym: "N,N,N',N'-tetramethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Bis(dimethylamino)acridine hydrochloride" RELATED [ChemIDplus:] synonym: "N3,N3,N6,N6-tetramethyl-3,6-Acridinediamine hydrochloride(1:1)" RELATED [ChEBI:] synonym: "Rhoduline Orange" RELATED [ChemIDplus:] synonym: "C17H19N3.ClH" RELATED FORMULA [ChemIDplus:] synonym: "C17H20ClN3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3.ClH/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14;/h5-11H,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSTHNGLPHBTRMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65-61-2 "CAS Registry Number" xref: Beilstein:3575587 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:51217 is_a: CHEBI:51803 relationship: has_part CHEBI:52788 [Term] id: CHEBI:51742 name: acridine yellow def: "An aminoacridine that has formula C15H16ClN3." [] synonym: "2,7-Dimethyl-3,6-acridinediamine monohydrochloride" RELATED [ChemIDplus:] synonym: "2,7-dimethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Diamino-2,7-dimethylacridine hydrochloride" RELATED [ChemIDplus:] synonym: "C15H16ClN3" RELATED FORMULA [ChEBI:] synonym: "C15H15N3.ClH" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H15N3.ClH/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16;/h3-7H,16-17H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLGAKMTYHWWKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:135-49-9 "CAS Registry Number" xref: Beilstein:3734552 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:51217 is_a: CHEBI:51803 relationship: has_part CHEBI:52789 [Term] id: CHEBI:21182 name: quinacrine mustard dihydrochloride def: "A hydrochloride that has formula C23H30Cl5N3O." [] 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: "mepacrine mustard dihydrochloride" RELATED [ChemIDplus:] synonym: "quinacrine mustard dihydrochloride" EXACT [ChemIDplus:] synonym: "ICR 10" RELATED [ChemIDplus:] synonym: "C23H30Cl5N3O" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JETDZFFCRPFPDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3819822 "Beilstein Registry Number" xref: ChemIDplus:4213-45-0 "CAS Registry Number" relationship: has_role CHEBI:24853 relationship: has_part CHEBI:37595 is_a: CHEBI:36807 [Term] id: CHEBI:31836 name: methylphenidate hydrochloride def: "A hydrochloride that has formula C14H19NO2.HCl." [] synonym: "methylphenidate HCl" RELATED [ChemIDplus:] synonym: "Metadate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Ritalin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Concerta" RELATED BRAND_NAME [KEGG DRUG:] synonym: "methylphenidylacetate hydrochloride" RELATED [ChemIDplus:] synonym: "Centedrin" RELATED BRAND_NAME [ChemIDplus:] synonym: "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JUMYIBMBTDDLNG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01296 "KEGG DRUG" xref: Beilstein:6492989 "Beilstein Registry Number" xref: ChemIDplus:298-59-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51856 relationship: has_role CHEBI:35337 [Term] id: CHEBI:51876 name: auramine hydrochloride def: "A hydrochloride that has formula C17H21N3." [] synonym: "4,4'-Bis(dimethylamino)-benzhydrylidenimine hydrochloride" RELATED [ChemIDplus:] synonym: "Auramin" RELATED [ChemIDplus:] synonym: "(Tetramethyldiamino)diphenylketoimine hydrochloride" RELATED [ChemIDplus:] synonym: "4:4'-Bis(dimethylamino)benzophenone-imine hydrochloride" RELATED [ChemIDplus:] synonym: "1,1-Bis(p-dimethylaminophenyl)methylenimine hydrochloride" RELATED [ChEBI:] synonym: "Auramine Yellow" RELATED [ChemIDplus:] synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylamine), monohydrochloride" RELATED [ChemIDplus:] synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[Cl-].CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSCQDDRPFHTIRL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:2465-27-2 "CAS Registry Number" xref: ChemIDplus:2465-27-2 "CAS Registry Number" xref: Beilstein:4030061 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:51874 [Term] id: CHEBI:2969 name: bacampicillin hydrochloride def: "The hydrochloride salt of bacampicillin." [] synonym: "bacampicillin HCl" RELATED [ChemIDplus:] synonym: "Bacampicillin hydrochloride" EXACT [KEGG COMPOUND:] synonym: "1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27N3O7S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWVTXAGTHUECPN-ANBBSHPLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37661-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C08123 "KEGG COMPOUND" xref: Beilstein:5721919 "Beilstein Registry Number" xref: KEGG COMPOUND:37661-08-8 "CAS Registry Number" xref: CiteXplore:464583 "PubMed citation" xref: KEGG DRUG:37661-08-8 "CAS Registry Number" xref: KEGG DRUG:D00927 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:2968 [Term] id: CHEBI:52055 name: ethidium homodimer def: "A hydrochloride that has formula C41H48Cl4N8." [] synonym: "Phenanthridinium, 5,5'-[1,2-ethanediylbis(imino-3,1-propanediyl)]bis(3,8-diamino-6-phenyl)-,dichloride,dihydrochloride" RELATED [ChEBI:] synonym: "5,5'-(4,7-Diazadecamethylene)-bis(3,8-diamino-6-phenylphenanthridinium) dichloride dihydrochloride" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium dichloride dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H48Cl4N8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H44N8.4ClH/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28;;;;/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3;4*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTSMOYLSFUBTMV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61926-22-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:42478 relationship: has_role CHEBI:24853 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52843 [Term] id: CHEBI:52115 name: DND-22 dye def: "A hydrochloride that has formula C24H38Cl4N4." [] synonym: "N(1),N(1)'-(anthracene-9,10-diyldimethanediyl)bis(N(2),N(2)-dimethylethane-1,2-diamine) tetrahydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "LysoTracker Blue DND-22" RELATED [ChEBI:] synonym: "C24H38Cl4N4" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N4.4ClH/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23;;;;/h5-12,25-26H,13-18H2,1-4H3;4*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XREPHSYKOHUZPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:52114 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52167 name: hydrabamine dihydrochloride def: "A hydrochloride that has formula C42H66Cl2N2." [] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H66Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64N2.2ClH/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;;/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*1H/t37-,38-,39-,40-,41+,42+;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBGKIVBTDNVGQM-XFRAEFFKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3847468 "Beilstein Registry Number" xref: ChemIDplus:63087-59-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:52166 [Term] id: CHEBI:34993 name: talampicillin hydrochloride def: "A hydrochloride that has formula C24H23N3O6S.HCl." [] synonym: "Talampicillin hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Talampicillin HCl" RELATED [ChemIDplus:] synonym: "C24H23N3O6S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H24ClN3O6S" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZSYTCTHYSIAO-WVFSJLEKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:39878-70-1 "CAS Registry Number" xref: KEGG DRUG:D02201 "KEGG DRUG" xref: Beilstein:5403837 "Beilstein Registry Number" xref: KEGG COMPOUND:C13978 "KEGG COMPOUND" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:9391 [Term] id: CHEBI:52712 name: bepridil hydrochloride def: "The hydrochloride of bepridil." [] synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H35ClN2O" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXBBWYGMTNAYNM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68099-86-5 "CAS Registry Number" xref: Beilstein:6460230 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:3061 [Term] id: CHEBI:52715 name: bepridil hydrochloride monohydrate alt_id: CHEBI:52714 alt_id: CHEBI:3062 def: "The hydrochloride monohydrate of bepridril." [] synonym: "Bepridil hydrochloride hydrate" RELATED [KEGG DRUG:] synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Vascor" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C24H34N2O.HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C24H37ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[H+].O.[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UEECHQPWQHYEDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8664991 "Beilstein Registry Number" xref: KEGG DRUG:74764-40-2 "CAS Registry Number" xref: ChemIDplus:74764-40-2 "CAS Registry Number" xref: KEGG DRUG:D00631 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:3061 is_a: CHEBI:35505 [Term] id: CHEBI:53188 name: verapamil hydrochloride alt_id: CHEBI:9949 def: "The hydrochloride of verapamil." [] synonym: "4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H39ClN2O4" RELATED FORMULA [ChEBI:] synonym: "C27H38N2O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DOQPXTMNIUCOSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:152-11-4 "CAS Registry Number" xref: KEGG DRUG:D00619 "KEGG DRUG" xref: Beilstein:3647093 "Beilstein Registry Number" xref: ChemIDplus:152-11-4 "CAS Registry Number" xref: DrugBank:DB00661 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:9948 [Term] id: CHEBI:4696 name: donepezil hydrochloride def: "Donepezil hydrochloride is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine." [] synonym: "(+-)-2-((1-Benzyl-4-piperidyl)methyl)-5,6-dimethoxy-1-indanone hydrochloride" RELATED [ChemIDplus:] synonym: "1-Benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hcl" RELATED [ChemIDplus:] synonym: "1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Donepezil HCl" RELATED [ChemIDplus:] synonym: "Donepezil hydrochloride" EXACT [ChemIDplus:] synonym: "Donepezil hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C24H29NO3.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWAIAVWHZJNZQQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120011-70-3 "CAS Registry Number" xref: KEGG DRUG:120011-70-3 "CAS Registry Number" xref: KEGG DRUG:D00670 "KEGG DRUG" xref: Beilstein:7062905 "Beilstein Registry Number" xref: DrugBank:DB00843 "DrugBank" is_a: CHEBI:26151 relationship: has_parent_hydride CHEBI:37910 is_a: CHEBI:3992 relationship: has_role CHEBI:38462 is_a: CHEBI:36807 relationship: has_part CHEBI:53289 [Term] id: CHEBI:53308 name: poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\} macromolecule def: "A macromolecule composed of repeating (S)-2-amino-3-(2-(thiophen-3-yl)ethoxy)propanoic acid hydrochloride units." [] synonym: "poly{(1S)-1-carboxy-2-[2-(3-thienyl)ethoxy]ethanaminium chloride}" EXACT IUPAC_NAME [IUPAC:] synonym: "poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride}" RELATED [ChEBI:] synonym: "POWT" RELATED [SUBMITTER:] synonym: "(C9H12ClNO3S)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53222 is_a: CHEBI:36807 [Term] id: CHEBI:60621 name: poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\} polymer def: "A polythiophene polymer, composed of poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride} macromolecules." [] synonym: "POWT" RELATED [ChEBI:] synonym: "poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride}" RELATED [ChEBI:] is_a: CHEBI:60616 relationship: has_part CHEBI:53308 [Term] id: CHEBI:53305 name: poly(allylamine hydrochloride) def: "A polymer composed of propan-1-amine hydrochloride units." [] synonym: "poly(prop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] synonym: "PAH" RELATED [SUBMITTER:] synonym: "2-Propen-1-amine, hydrochloride, homopolymer" RELATED [ChemIDplus:] synonym: "Allylamine, hydrochloride, homopolymer" RELATED [ChemIDplus:] synonym: "2-Propen-1-amine, hydrochloride (1:1), homopolymer" RELATED [ChemIDplus:] synonym: "poly(allylaminehydrochloride)" RELATED [SUBMITTER:] synonym: "(C3H8ClN)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:71550-12-4 "CAS Registry Number" xref: Beilstein:8828228 "Beilstein Registry Number" is_a: CHEBI:53242 is_a: CHEBI:36807 [Term] id: CHEBI:53342 name: poly(diallylmethylammonium chloride) macromolecule def: "A macromolecule composed of repeating N-methyl-N-propylpropan-1-aminium chloride units." [] synonym: "poly(N-allyl-N-methylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(diallylmethylammonium chloride)" RELATED [ChEBI:] synonym: "polydiallylmethylammonium chloride" RELATED [SUBMITTER:] synonym: "PDADMAC" RELATED [SUBMITTER:] synonym: "(C7H16ClN)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 is_a: CHEBI:36807 is_a: CHEBI:46850 [Term] id: CHEBI:60612 name: poly(diallylmethylammonium chloride) polymer def: "A homopolymer, composed of poly(diallylmethylammonium chloride) macromolecules." [] synonym: "polydiallylmethylammonium chloride" RELATED [ChEBI:] synonym: "PDADMAC" RELATED [ChEBI:] synonym: "poly(diallylmethylammonium chloride)" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53342 [Term] id: CHEBI:53367 name: 1-benzyl-2-chloromethylimidazole hydrochloride def: "The hydrochloride salt of 1-benzyl-2-chloromethylimidazole." [] synonym: "chlormethylimidazoline HCl" RELATED [ChEBI:] synonym: "1-benzyl-2-(chloromethyl)-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12Cl2N2" RELATED FORMULA [ChEBI:] synonym: "C11H11ClN2.HCl" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].ClCc1nccn1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOCHXMDSFPOGL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3723578 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:53432 [Term] id: CHEBI:53509 name: erlotinib hydrochloride def: "A quinazoline hydrochloride compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions." [] synonym: "Erlotinib HCl" RELATED [ChemIDplus:] synonym: "4-(m-Ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazoline monohydrochloride" RELATED [ChemIDplus:] synonym: "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24ClN3O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTBEUCJPZQMDZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:183319-69-9 "CAS Registry Number" xref: Beilstein:8813963 "Beilstein Registry Number" xref: KEGG DRUG:183319-69-9 "CAS Registry Number" xref: KEGG DRUG:D04023 "KEGG DRUG" xref: DrugBank:DB00530 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:114785 relationship: has_role CHEBI:37699 relationship: has_role CHEBI:35610 [Term] id: CHEBI:53452 name: N-(1-naphthyl)ethylenediamine dihydrochloride def: "An ethylenediamine dihydrochloride compound having an N-(1-naphthyl) substituent." [] synonym: "N-(1-Napthyl)ethylene diamine HCl" RELATED [ChemIDplus:] synonym: "N-(1-naphthyl)ethane-1,2-diaminium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-1-Naphthalenyl-1,2-ethanediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "Marshall's reagent" RELATED [SUBMITTER:] synonym: "N-(1-Napthyl)ethylene diamine dihydrochloride" RELATED [ChemIDplus:] synonym: "N-(1-Naphthyl)ethylenediamine.2HCl" RELATED [SUBMITTER:] synonym: "C12H16Cl2N2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZNYWPRCVDMOJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1465-25-4 "CAS Registry Number" xref: Gmelin:1810634 "Gmelin Registry Number" xref: Beilstein:3707471 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:53510 [Term] id: CHEBI:53553 name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride synonym: "Cl[H].ClCC1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-3H2,(H,6,7);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCCHMFFNHOXEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:53552 [Term] id: CHEBI:53558 name: D-lysine hydrochloride def: "The hydrochloride salt of D-lysine." [] synonym: "D-2,6-diaminohexanoic acid monohydrochloride" RELATED [ChEBI:] synonym: "D-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2,6-diaminohexanoic acid hydrochloride" RELATED [ChEBI:] synonym: "D-Lys hydrochloride" RELATED [ChEBI:] synonym: "D-lysine HCl" RELATED [ChEBI:] synonym: "D-Lysine monohydrochloride" RELATED [ChemIDplus:] synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVHLGVCQOALMSV-NUBCRITNSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10930630 "PubMed citation" xref: ChemIDplus:7274-88-6 "CAS Registry Number" xref: Beilstein:4356907 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:16855 [Term] id: CHEBI:31647 name: gemcitabine hydrochloride def: "A 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. Gemcitabine hydrochloride is used in various carcinomas: non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer." [] synonym: "2',2'-Difluorodeoxycytidine monohydrochloride" RELATED [ChemIDplus:] synonym: "2'-deoxy-2',2'-difluorocytidine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxy-2',2'-difluorocytidine monohydrochloride" RELATED [ChemIDplus:] synonym: "Gemcitabine HCl" RELATED [ChemIDplus:] synonym: "C9H12ClF2N3O4" RELATED FORMULA [ChEBI:] synonym: "C9H11F2N3O4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKKDEIYWILRZIA-OSZBKLCCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01155 "KEGG DRUG" xref: KEGG DRUG:122111-03-9 "CAS Registry Number" xref: DrugBank:DB00441 "DrugBank" xref: Beilstein:5386970 "Beilstein Registry Number" xref: ChemIDplus:122111-03-9 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:36807 relationship: has_part CHEBI:175901 relationship: has_role CHEBI:35705 relationship: has_role CHEBI:23924 relationship: has_role CHEBI:36044 relationship: has_role CHEBI:35221 relationship: has_role CHEBI:35610 [Term] id: CHEBI:53615 name: Bismark Brown Y def: "The dihydrochloride of 4,4'-[(4-methyl-1,3-phenylene)di-(E)-diazene-2,1-diyl]bis(6-methylbenzene-1,3-diamine), a diazo dye used in histology for staining tissues." [] synonym: "C.I. Basic Brown 1, dihydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-[(4-methyl-1,3-phenylene)di-(E)-diazene-2,1-diyl]bis(6-methylbenzene-1,3-diamine) dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26Cl2N8" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].Cc1cc(\\N=N\\c2ccc(C)c(c2)\\N=N\\c2cc(C)c(N)cc2N)c(N)cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24N8.2ClH/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;;/h4-10H,22-25H2,1-3H3;2*1H/b28-26+,29-27+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WLKAMFOFXYCYDK-CYXDXXRZSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18844695 "PubMed citation" xref: ChemIDplus:10114-58-6 "CAS Registry Number" is_a: CHEBI:36807 is_a: CHEBI:48960 relationship: has_role CHEBI:37958 [Term] id: CHEBI:53626 name: ethylenediamine dihydrochloride def: "The dihydrochloride of ethylenediamine." [] synonym: "Ethylenediammonium chloride" RELATED [ChemIDplus:] synonym: "Ethylenediammonium dichloride" RELATED [ChemIDplus:] synonym: "ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylenediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "1,2-Diaminoethane dihydrochloride" RELATED [ChemIDplus:] synonym: "C2H10Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].NCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H8N2.2ClH/c3-1-2-4;;/h1-4H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHHBFEVZJLBKEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3665235 "Beilstein Registry Number" xref: ChemIDplus:333-18-6 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:30347 [Term] id: CHEBI:53633 name: L-lysine hydrochloride def: "The hydrochloride salt of L-lysine" [] synonym: "L-alpha,epsilondiaminocaproic acid monohydrochloride" RELATED [ChEBI:] synonym: "(S)-2,6-Diaminohexanoic acid monohydrochloride" RELATED [ChEBI:] synonym: "L-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVHLGVCQOALMSV-JEDNCBNOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3563889 "Beilstein Registry Number" xref: ChemIDplus:657-27-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:18019 [Term] id: CHEBI:53783 name: alosetron hydrochloride def: "The hydrochloride salt of alosetron." [] synonym: "2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride" RELATED [ChemIDplus:] synonym: "5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "alosetron" RELATED INN [ChEBI:] synonym: "Alosetron HCl" RELATED [DrugBank:] synonym: "C17H18N4O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H19ClN4O" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNYQZOVOVDSGJH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:122852-69-1 "CAS Registry Number" xref: Beilstein:8455746 "Beilstein Registry Number" xref: KEGG DRUG:D02829 "KEGG DRUG" xref: DrugBank:DB00969 "DrugBank" xref: KEGG DRUG:122852-69-1 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:253342 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48279 [Term] id: CHEBI:53786 name: alverine hydrochloride def: "The hydrochloride salt of alverine." [] synonym: "alverina" RELATED INN [DrugBank:] synonym: "alverine" RELATED INN [ChEBI:] synonym: "Ethylbis(3-phenylpropyl)ammonium chloride" RELATED [ChEBI:] synonym: "alverinum" RELATED INN [DrugBank:] synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27N.HCl" RELATED FORMULA [ChEBI:] synonym: "C20H28ClN" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N.ClH/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;/h3-8,11-14H,2,9-10,15-18H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKRKHXXSBDSIKQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01616 "DrugBank" xref: DrugBank:5982-87-6 "CAS Registry Number" xref: ChemIDplus:5982-87-6 "CAS Registry Number" is_a: CHEBI:36807 is_a: CHEBI:46850 relationship: has_part CHEBI:518413 relationship: has_role CHEBI:53784 [Term] id: CHEBI:55340 name: morphine hydrochloride def: "The hydrochloride salt of morphine." [] synonym: "morphine-HCl" RELATED [ChEBI:] synonym: "Morphine HCl" RELATED [ChemIDplus:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Morphine chlorhydrate" RELATED [ChemIDplus:] synonym: "Morphine chloride" RELATED [ChemIDplus:] synonym: "C17H20ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3.ClH/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;1H/t10-,11+,13-,16-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCKKIKBIPZJUET-VYKNHSEDSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3786605 "Beilstein Registry Number" xref: DrugBank:DB00295 "DrugBank" xref: ChemIDplus:52-26-6 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:17303 [Term] id: CHEBI:55348 name: morphine hydrochloride trihydrate def: "The trihydrate of morphine hydrochloride." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19NO3.3H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H26ClNO6" RELATED FORMULA [ChEBI:] synonym: "Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19NO3.ClH.3H2O/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;1H;3*1H2/t10-,11+,13-,16-,17-;;;;/m0..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XELXKCKNPPSFNN-BJWPBXOKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:6055-06-7 "CAS Registry Number" xref: KEGG DRUG:D02271 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:55340 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:51177 relationship: has_role CHEBI:55323 [Term] id: CHEBI:55345 name: anagrelide hydrochloride def: "The hydrochloride salt of anagrelide." [] synonym: "anagrelidum" RELATED INN [ChEBI:] synonym: "6,7-Dichloro-1,5-dihydroimidazo(2,1-b)-quinazolin-2(3H)-one monohydrochloride" RELATED [ChemIDplus:] synonym: "Anagrelide HCL" RELATED [DrugBank:] synonym: "6,7-dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "anagrelide" RELATED INN [ChEBI:] synonym: "Anagrelid hydrochlorid" RELATED [ChemIDplus:] synonym: "anagrelida" RELATED INN [ChEBI:] synonym: "C10H9Cl2N3O.HCl" RELATED FORMULA [ChEBI:] synonym: "C10H8Cl3N3O" RELATED FORMULA [ChEBI:] synonym: "Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVWRQCIPWUCNMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00261 "DrugBank" xref: KEGG DRUG:58579-51-4 "CAS Registry Number" xref: Beilstein:4614131 "Beilstein Registry Number" xref: KEGG DRUG:D02933 "KEGG DRUG" xref: ChemIDplus:58579-51-4 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:142290 relationship: has_role CHEBI:48675 relationship: has_role CHEBI:50427 [Term] id: CHEBI:2789 name: apraclonidine hydrochloride def: "The hydrochloride salt of apraclonidine." [] synonym: "Apraclonidine HCl" RELATED [ChemIDplus:] synonym: "apraclonidinum" RELATED INN [DrugBank:] synonym: "apraclonidine" RELATED INN [ChEBI:] synonym: "2,6-Dichloro-N(1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride" RELATED [ChemIDplus:] synonym: "2,6-Dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride" RELATED [ChemIDplus:] synonym: "p-Aminoclonidine Hydrochloride" RELATED [DrugBank:] synonym: "apraclonidina" RELATED INN [DrugBank:] synonym: "2-(4-Amino-2,6-dichlorophenylimino)imidazolidine hydrochloride" RELATED [ChemIDplus:] synonym: "3,5-Dichloro-4-(2-imidazolidinylidenimino)aniline hydrochloride" RELATED [ChemIDplus:] synonym: "2-((4-Amino-2,6-dichlorophenyl)imino)imidazolidine monohydrochloride" RELATED [ChemIDplus:] synonym: "C9H11Cl3N4" RELATED FORMULA [ChEBI:] synonym: "C9H10Cl2N4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTQYGBJVDRBCHC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00964 "DrugBank" xref: KEGG DRUG:73218-79-8 "CAS Registry Number" xref: ChemIDplus:73218-79-8 "CAS Registry Number" xref: KEGG DRUG:D01008 "KEGG DRUG" xref: Beilstein:8802997 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:2788 relationship: has_role CHEBI:35569 relationship: has_role CHEBI:39456 [Term] id: CHEBI:331697 name: atomoxetine hydrochloride def: "The hydrochloride salt of atomoxetine." [] synonym: "atomoxetine" RELATED INN [ChEBI:] synonym: "Atomoxetine HCl" RELATED [ChemIDplus:] synonym: "tomoxetine" RELATED INN [DrugBank:] synonym: "(R)-(-)-Tomoxetine hydrochloride" RELATED [ChemIDplus:] synonym: "(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride" RELATED [ChemIDplus:] synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Tomoxetine hydrochloride" RELATED [ChemIDplus:] synonym: "Tomoxetine hydrochloride" RELATED [KEGG DRUG:] synonym: "C17H22ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUCXVPAZUDVVBT-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00289 "DrugBank" xref: ChEMBL:331697 "ChEMBL COMPOUND" xref: KEGG DRUG:D02574 "KEGG DRUG" xref: ChemIDplus:82248-59-7 "CAS Registry Number" xref: Beilstein:5318974 "Beilstein Registry Number" xref: KEGG DRUG:82248-59-7 "CAS Registry Number" xref: DrugBank:82248-59-7 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:127342 relationship: has_role CHEBI:35469 relationship: has_role CHEBI:35640 [Term] id: CHEBI:2951 name: azelastine hydrochloride def: "The hydrochloride salt of azelastine." [] synonym: "4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone monohydrochloride" RELATED [ChemIDplus:] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "Azelastine HCl" RELATED [ChemIDplus:] synonym: "azelastine" RELATED INN [ChEBI:] synonym: "4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24ClN3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H25Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEJAJYAHJQIWNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00659 "KEGG DRUG" xref: KEGG DRUG:79307-93-0 "CAS Registry Number" xref: Beilstein:4834474 "Beilstein Registry Number" xref: DrugBank:DB00972 "DrugBank" xref: ChemIDplus:79307-93-0 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:2950 relationship: has_role CHEBI:35856 relationship: has_role CHEBI:50427 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:37955 [Term] id: CHEBI:55368 name: mechlorethamine hydrochloride def: "The hydrochloride salt of mechlorethamine." [] synonym: "1,5-Dichloro-3-methyl-3-azapentane hydrochloride" RELATED [ChemIDplus:] synonym: "Bis(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Chloramin" RELATED [ChemIDplus:] synonym: "N-Methyl-bis-beta-chlorethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Di(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Mechlorethamine chloridrate" RELATED [ChemIDplus:] synonym: "Mustine hydrochloride" RELATED [ChemIDplus:] synonym: "Stickstofflost" RELATED [ChemIDplus:] synonym: "Methyldi(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methyl-2,2'-dichlorodiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Mustin hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methyl-di-2-chloroethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Mustard" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorethamine" RELATED [ChemIDplus:] synonym: "Methyldi(beta-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methylbis(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "beta,beta'-Dichlorodiethyl-N-methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Chlormethine hydrochloride" RELATED [ChemIDplus:] synonym: "Dichloromethyldiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Methylbis(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "Nitrogranulogen hydrochloride" RELATED [ChemIDplus:] synonym: "Mechlorethamine HCl" RELATED [ChemIDplus:] synonym: "Stickstofflost-ebewe" RELATED [ChemIDplus:] synonym: "N,N-Bis(2-chloraethyl)methylamin-hydrochlorid" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" RELATED [ChemIDplus:] synonym: "N,N-Bis(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Nitrogen mustard hydrochloride" RELATED [ChemIDplus:] synonym: "2,2'-Dichloro-N-methyldiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Methyl-bis(beta-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "Chlormethinum" RELATED [ChemIDplus:] synonym: "HN2 hydrochloride" RELATED [ChemIDplus:] synonym: "C5H12Cl3N" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZIQJVCYUQZDIR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00888 "DrugBank" xref: KEGG DRUG:D04872 "KEGG DRUG" xref: ChemIDplus:55-86-7 "CAS Registry Number" xref: Beilstein:3670938 "Beilstein Registry Number" xref: CiteXplore:911169 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:28925 relationship: has_role CHEBI:35610 [Term] id: CHEBI:31370 name: cefmenoxime hydrochloride def: "The hemihydrochloride salt of cefmenoxime." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydropenam-4-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefmenoxime HCl" RELATED [ChemIDplus:] synonym: "CMX" RELATED [KEGG DRUG:] synonym: "Cefmenoxime hemihydrochloride" RELATED [ChemIDplus:] synonym: "C32H35ClN18O10S6" RELATED FORMULA [ChEBI:] synonym: "2C16H17N9O5S3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[Cl-].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O.[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPTNDTIREFCQLK-UNVJPQNDSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01739 "KEGG DRUG" xref: KEGG DRUG:75738-58-8 "CAS Registry Number" xref: ChemIDplus:75738-58-8 "CAS Registry Number" xref: Beilstein:5710303 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:55490 [Term] id: CHEBI:55524 name: monoethylglycinexylidide hydrochloride def: "The hydrochloride salt of monoethylglycinexylidide." [] synonym: "MEGX hydrochloride" RELATED [ChEBI:] synonym: "MEGX" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CCNCC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18N2O.ClH/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3;/h5-7,13H,4,8H2,1-3H3,(H,14,15);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPXFVVHMUVBVGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:9989796 "PubMed citation" xref: Beilstein:3727115 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:222828 [Term] id: CHEBI:55539 name: glycinexylidide hydrochloride def: "The hydrochloride salt of glycinexylidide." [] synonym: "GX-HCl" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "glycinexylidide HCl" RELATED [ChEBI:] synonym: "C10H15ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1cccc(C)c1NC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O.ClH/c1-7-4-3-5-8(2)10(7)12-9(13)6-11;/h3-5H,6,11H2,1-2H3,(H,12,13);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPVGPNNVMZBKIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5159019 "Beilstein Registry Number" xref: CiteXplore:9989796 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:357241 [Term] id: CHEBI:6760 name: mepivacaine hydrochloride def: "The hydrochloride salt of mepivacaine. It is used as a local anaesthetic." [] synonym: "1-methyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChemIDplus:] synonym: "1-methyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [ChemIDplus:] synonym: "(1-methyl-DL-piperidine-2-carboxylic acid)-2,6-dimethylanilide hydrochloride" RELATED [ChemIDplus:] synonym: "N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "mepivacaine HCl" RELATED [ChemIDplus:] synonym: "(+-)-1-methyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [ChemIDplus:] synonym: "C15H23ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=RETIMRUQNCDCQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00961 "DrugBank" xref: ChemIDplus:1722-62-9 "CAS Registry Number" xref: Beilstein:3734352 "Beilstein Registry Number" xref: KEGG DRUG:D00738 "KEGG DRUG" is_a: CHEBI:48592 relationship: has_role CHEBI:36333 is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:6759 [Term] id: CHEBI:59167 name: bambuterol hydrochloride def: "The hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline." [] synonym: "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterol HCl" RELATED [ChemIDplus:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9451479 "Beilstein Registry Number" xref: KEGG DRUG:D07489 "KEGG DRUG" xref: KEGG DRUG:81732-46-9 "CAS Registry Number" xref: ChemIDplus:81732-46-9 "CAS Registry Number" xref: DrugBank:DB01408 "DrugBank" xref: Patent:US6075048 "Patent" is_a: CHEBI:36807 relationship: has_part CHEBI:553827 relationship: has_role CHEBI:49167 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:25990 [Term] id: CHEBI:59182 name: (R)-bambuterol hydrochloride def: "The hydrochloride salt of (R)-bambuterol." [] synonym: "5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-terbutaline bis(dimethylcarbamate) hydrochloride" RELATED [ChEBI:] synonym: "(R)-bambuterol HCl" RELATED [ChEBI:] synonym: "(R)-terbutaline bisdimethylcarbamate hydrochloride" RELATED [ChEBI:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59167 relationship: is_enantiomer_of CHEBI:59183 [Term] id: CHEBI:59183 name: (S)-bambuterol hydrochloride def: "The hydrochloride salt of (S)-bambuterol." [] synonym: "5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-terbutaline bisdimethylcarbamate hydrochloride" RELATED [ChEBI:] synonym: "(S)-bambuterol HCl" RELATED [ChEBI:] synonym: "(S)-terbutaline bis(dimethylcarbamate) hydrochloride" RELATED [ChEBI:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-XFULWGLBSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:59167 relationship: is_enantiomer_of CHEBI:59182 [Term] id: CHEBI:59169 name: benzphetamine hydrochloride def: "The hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity." [] synonym: "(2S)-N-benzyl-1-phenylpropan-2-aminium chloride" RELATED [IUPAC:] synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "benzphetamine HCl" RELATED [ChemIDplus:] synonym: "(2S)-N-benzyl-1-phenylpropan-2-amine hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANFSNXAXVLRZCG-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3917155 "Beilstein Registry Number" xref: ChemIDplus:5411-22-3 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:3044 relationship: has_role CHEBI:35640 relationship: has_role CHEBI:50507 relationship: has_role CHEBI:51039 relationship: has_role CHEBI:35524 [Term] id: CHEBI:31280 name: betazole dihydrochloride def: "The dihydrochloride salt of betazole." [] synonym: "2-(1H-pyrazol-3-yl)ethanamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ametazole dihydrochloride" RELATED [ChemIDplus:] synonym: "betazole hydrochloride" RELATED [KEGG DRUG:] synonym: "2-(3-pyrazolyl)ethylamine dihydrochloride" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)pyrazole dihydrochloride" RELATED [ChemIDplus:] synonym: "2-(1H-pyrazol-5-yl)ethanamine dihydrochloride" RELATED [IUPAC:] synonym: "3-beta-aminoethylpyrazole dihydrochloride" RELATED [ChemIDplus:] synonym: "C5H11Cl2N3" RELATED FORMULA [ChEBI:] synonym: "C5H9N3.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.Cl.NCCc1cc[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BUXCUOWXTOKEMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:138-92-1 "CAS Registry Number" xref: ChemIDplus:138-92-1 "CAS Registry Number" xref: Beilstein:3689007 "Beilstein Registry Number" xref: KEGG DRUG:D01187 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:59170 relationship: has_role CHEBI:35678 relationship: has_role CHEBI:33295 is_a: CHEBI:26410 relationship: has_role CHEBI:55324 [Term] id: CHEBI:31282 name: bevantolol hydrochloride def: "The hydrochloride salt of bevantolol." [] synonym: "(+-)-1-((3,4-dimethoxyphenethyl)amino)-3-(m-tolyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "bevantolol hydrochloride" EXACT [ChemIDplus:] synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol hydrochloride" RELATED [ChEBI:] synonym: "1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "bevantolol HCl" RELATED [ChemIDplus:] synonym: "N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01369 "KEGG DRUG" xref: KEGG DRUG:42864-78-8 "CAS Registry Number" xref: ChemIDplus:42864-78-8 "CAS Registry Number" xref: CiteXplore:2878599 "PubMed citation" xref: Beilstein:5195067 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:238698 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 [Term] id: CHEBI:59186 name: (R)-bevantolol hydrochloride def: "The hydrochloride salt of (R)-bevantolol." [] synonym: "(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(R)-bevantolol HCl" RELATED [ChEBI:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31282 relationship: is_enantiomer_of CHEBI:59187 [Term] id: CHEBI:59187 name: (S)-bevantolol hydrochloride def: "The hydrochloride salt of (S)-bevantolol." [] synonym: "(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(S)-bevantolol HCl" RELATED [ChEBI:] synonym: "(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:31282 relationship: is_enantiomer_of CHEBI:59186 [Term] id: CHEBI:59171 name: biperiden hydrochloride def: "The hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease." [] synonym: "1-bicycloheptenyl-1-phenyl-3-piperidinopropanol-1 hydrochloride" RELATED [ChemIDplus:] synonym: "1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "biperiden HCl" RELATED [ChemIDplus:] synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidinium chloride" RELATED [IUPAC:] synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidine hydrochloride" RELATED [ChEBI:] synonym: "C21H30ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDNLAULGBSQZMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1235-82-1 "CAS Registry Number" xref: DrugBank:DB00810 "DrugBank" xref: Beilstein:8366991 "Beilstein Registry Number" is_a: CHEBI:36807 is_a: CHEBI:26151 is_a: CHEBI:26878 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:48407 relationship: has_part CHEBI:3112 [Term] id: CHEBI:59178 name: bromazine hydrochloride def: "The hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies." [] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "bromazine HCl" RELATED [ChEBI:] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "bromodiphenhydramine HCl" RELATED [ChemIDplus:] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride (1:1)" RELATED [IUPAC:] synonym: "bromodiphenhydramine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine hydrochloride" RELATED [ChEBI:] synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3754363 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1808-12-4 "CAS Registry Number" xref: KEGG DRUG:D03166 "KEGG DRUG" xref: ChemIDplus:1808-12-4 "CAS Registry Number" xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:36807 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:33281 is_a: CHEBI:37141 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:37955 [Term] id: CHEBI:59177 name: bromazine def: "The 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies." [] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "bromodiphenhydramine" RELATED [ChemIDplus:] synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:118-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:118-23-0 "CAS Registry Number" xref: Beilstein:2057153 "Beilstein Registry Number" xref: Patent:US2527963 "Patent" xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:50996 is_a: CHEBI:37141 relationship: has_role CHEBI:33281 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:37955 relationship: has_part CHEBI:59178 [Term] id: CHEBI:59301 name: (R)-bromazine def: "The (R)-enantiomer of bromazine." [] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [ChEBI:] synonym: "(R)-beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "(R)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "(R)-bromodiphenhydramine" RELATED [ChEBI:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-QGZVFWFLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59177 relationship: is_enantiomer_of CHEBI:59302 [Term] id: CHEBI:59302 name: (S)-bromazine def: "The (S)-enantiomer of bromazine." [] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [ChEBI:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "(S)-bromodiphenhydramine" RELATED [ChEBI:] synonym: "(S)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "(S)-beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-KRWDZBQOSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59177 relationship: is_enantiomer_of CHEBI:59301 [Term] id: CHEBI:59304 name: (R)-bromazine hydrochloride def: "The hydrochloride salt of (R)-bromazine." [] synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "(R)-bromazine HCl" RELATED [ChEBI:] synonym: "(R)-bromodiphenhydramine HCl" RELATED [ChEBI:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "(R)-bromodiphenhydramine hydrochloride" RELATED [ChEBI:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59178 relationship: is_enantiomer_of CHEBI:59305 [Term] id: CHEBI:59305 name: (S)-bromazine hydrochloride def: "The hydrochloride salt of (S)-bromazine." [] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "(S)-bromodiphenhydramine HCl" RELATED [ChEBI:] synonym: "(S)-bromodiphenhydramine hydrochloride" RELATED [ChEBI:] synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "(S)-bromazine HCl" RELATED [ChEBI:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59178 relationship: is_enantiomer_of CHEBI:59304 [Term] id: CHEBI:31374 name: cefotiam dihydrochloride def: "The dihydrochloride salt of cefotiam." [] synonym: "7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "7(R)-(2-(2-amino-4-thiazolyl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid dihydrochloride" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cefotiam hydrochloride" RELATED [KEGG DRUG:] synonym: "C18H25Cl2N9O4S3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWRRTAXZCKVRON-DGPOFWGLSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66309-69-1 "CAS Registry Number" xref: KEGG DRUG:D01819 "KEGG DRUG" xref: Patent:DE2738711 "Patent" xref: Patent:US4146710 "Patent" xref: DrugBank:DB00229 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:355510 relationship: has_role CHEBI:36047 [Term] id: CHEBI:31373 name: cefotiam hexetil dihydrochloride def: "The dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam." [] synonym: "cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester dihydrochloride" RELATED [ChEBI:] synonym: "cefotiam hexetil hydrochloride" RELATED [KEGG DRUG:] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cefotiam hexetil HCl" RELATED [ChemIDplus:] synonym: "C27H39Cl2N9O7S3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFSANQNELHESQJ-LWBICVDYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01415 "KEGG DRUG" xref: ChemIDplus:95789-30-3 "CAS Registry Number" xref: KEGG DRUG:95789-30-3 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_functional_parent CHEBI:355510 relationship: has_role CHEBI:36047 relationship: has_part CHEBI:59211 relationship: has_role CHEBI:50266 [Term] id: CHEBI:643228 name: betaxolol hydrochloride alt_id: CHEBI:3083 alt_id: CHEBI:101332 def: "The hydrochloride salt of betaxolol." [] synonym: "3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "1-(p-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "Betaxolol hydrochloride" EXACT [ChEMBL:] synonym: "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol hydrochloride" RELATED [ChEBI:] synonym: "1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "betaxolol HCl" RELATED [ChemIDplus:] synonym: "1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol; hydrochloride" RELATED [ChEMBL:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" xref: ChemIDplus:63659-19-8 "CAS Registry Number" xref: ChEMBL:643228 "ChEMBL COMPOUND" xref: Beilstein:5182512 "Beilstein Registry Number" xref: KEGG DRUG:D00598 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:3082 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:35674 [Term] id: CHEBI:59256 name: (S)-betaxolol hydrochloride def: "The hydrochloride salt of (S)-betaxolol." [] synonym: "(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(S)-betaxolol HCl" RELATED [ChEBI:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-LMOVPXPDSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" xref: Beilstein:1021568 "Beilstein Registry Number" is_a: CHEBI:643228 relationship: is_enantiomer_of CHEBI:59255 [Term] id: CHEBI:59255 name: (R)-betaxolol hydrochloride def: "The hydrochloride salt of (R)-betaxolol." [] synonym: "(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(R)-betaxolol HCl" RELATED [ChEBI:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-UNTBIKODSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" is_a: CHEBI:643228 relationship: is_enantiomer_of CHEBI:59256 [Term] id: CHEBI:652822 name: buprenorphine hydrochlorie alt_id: CHEBI:3217 alt_id: CHEBI:396026 def: "The hydrochloride salt of buprenorphine." [] synonym: "buprenorphine HCl" RELATED [ChEBI:] synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol hydrochloride" RELATED [ChEBI:] synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-3-hydroxy-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-17-ium chloride" RELATED [IUPAC:] synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol hydrochloride" RELATED [ChEBI:] synonym: "(-)-buprenorphine hydrochloride" RELATED [ChEBI:] synonym: "Buprenorphine hydrochloride" RELATED [ChEMBL:] synonym: "C29H42ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAIXRPCCYXNJMQ-RZIPZOSSSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:652822 "ChEMBL COMPOUND" xref: KEGG DRUG:D00836 "KEGG DRUG" xref: Beilstein:6362066 "Beilstein Registry Number" xref: DrugBank:DB00921 "DrugBank" xref: ChemIDplus:53152-21-9 "CAS Registry Number" xref: ChEMBL:11585443 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:3216 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:59282 relationship: has_role CHEBI:59283 [Term] id: CHEBI:31325 name: butenafine hydrochloride def: "The hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections." [] synonym: "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine hydrochloride" RELATED [ChEBI:] synonym: "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanaminium chloride" RELATED [IUPAC:] synonym: "butenafine HCl" RELATED [ChemIDplus:] synonym: "Butenafine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C23H28ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJBSAUIFGPSHCN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101827-46-7 "CAS Registry Number" xref: KEGG COMPOUND:101827-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C12490 "KEGG COMPOUND" xref: DrugBank:DB01091 "DrugBank" xref: KEGG DRUG:D01093 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:3238 is_a: CHEBI:47704 relationship: has_role CHEBI:59285 relationship: has_role CHEBI:35718 [Term] id: CHEBI:59337 name: methylamine hydrochloride def: "The hydrochloride formed from methylamine." [] synonym: "N-Methylammonium chloride" RELATED [ChemIDplus:] synonym: "Methanamine, hydrochloride (1:1)" RELATED [ChemIDplus:] synonym: "Methylammonium chloride" RELATED [ChemIDplus:] synonym: "methanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Monomethylammonium chloride" RELATED [ChemIDplus:] synonym: "Monomethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "CH6ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMRYBIKMRVZLB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:593-51-1 "CAS Registry Number" xref: NIST Chemistry WebBook:593-51-1 "CAS Registry Number" is_a: CHEBI:36807 is_a: CHEBI:46850 relationship: has_part CHEBI:59338 [Term] id: CHEBI:31368 name: cefepime hydrochloride def: "A hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime." [] synonym: "Cefepime hydrochloride" EXACT [KEGG COMPOUND:] synonym: "cefepime hydrochloride hydrate" RELATED [ChEBI:] synonym: "cefepime dihydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium chloride hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(((6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3- yl)methyl)-1-methylpyrrolidinium chloride, 7(2)-(Z)-(O-methyloxime) monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "cefepime HCl" RELATED [ChemIDplus:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid chloride hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefepime dihydrochloride" RELATED [KEGG COMPOUND:] synonym: "C19H28Cl2N6O6S2" RELATED FORMULA [ChEBI:] synonym: "O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRAJHPGSGBRUJN-OMIVUECESA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:123171-59-5 "CAS Registry Number" xref: ChemIDplus:123171-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C12557 "KEGG COMPOUND" xref: KEGG DRUG:D01157 "KEGG DRUG" is_a: CHEBI:36807 is_a: CHEBI:35505 is_a: CHEBI:23066 relationship: has_role CHEBI:36047 relationship: has_part CHEBI:59349 [Term] id: CHEBI:3637 name: chloroprocaine hydrochloride alt_id: CHEBI:189357 def: "The monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding." [] synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate monohydrochloride" RELATED [ChemIDplus:] synonym: "chloroprocaine HCl" RELATED [ChemIDplus:] synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester hydrochloride" RELATED [ChemIDplus:] synonym: "[2-(4-Amino-2-chloro-benzoyloxy)-ethyl]-diethyl-ammonium; chloride" RELATED [ChEMBL:] synonym: "C13H20Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZKQYDBPUCZLRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3918412 "Beilstein Registry Number" xref: KEGG DRUG:3858-89-7 "CAS Registry Number" xref: ChemIDplus:3858-89-7 "CAS Registry Number" xref: DrugBank:DB01161 "DrugBank" xref: KEGG DRUG:D00732 "KEGG DRUG" xref: ChEMBL:7359532 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:3636 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:35488 [Term] id: CHEBI:32120 name: sapropterin dihydrochloride def: "The dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency." [] synonym: "sapropterin dihydrochloride" EXACT [KEGG DRUG:] synonym: "(6R)-tetrahydrobiopterin hydrochloride" RELATED [ChemIDplus:] synonym: "sapropterin 2HCl" RELATED [ChEBI:] synonym: "(6R)-tetrahydrobiopterin dihydrochloride" RELATED [ChEBI:] synonym: "sapropterin hydrochloride" RELATED [KEGG DRUG:] synonym: "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17Cl2N5O3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H15N5O3.2ClH/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);2*1H/t3-,4+,6-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKSUYBCOVNCALL-NTVURLEBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:69056-38-8 "CAS Registry Number" xref: KEGG DRUG:D01798 "KEGG DRUG" xref: Beilstein:4613446 "Beilstein Registry Number" xref: KEGG DRUG:69056-38-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:59560 relationship: has_role CHEBI:33295 [Term] id: CHEBI:31410 name: clenbuterol hydrochloride def: "A hydrochloride that is the monohydrochloride salt of clenbuterol." [] synonym: "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "clenbuterol HCl" RELATED [ChemIDplus:] synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol hydrochloride" RELATED [ChEBI:] synonym: "clenbuterol clorhidrato" RELATED [ChemIDplus:] synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol hydrochloride" RELATED [ChemIDplus:] synonym: "(+-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol monohydrochloride" RELATED [ChEBI:] synonym: "clenbuterol monohydrochloride" RELATED [ChEBI:] synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol monohydrochloride" RELATED [ChEBI:] synonym: "(+-)-clenbuterol monohydrochloride" RELATED [ChEBI:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5780956 "Beilstein Registry Number" xref: KEGG DRUG:D01360 "KEGG DRUG" xref: KEGG DRUG:21898-19-1 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35524 relationship: has_part CHEBI:61153 [Term] id: CHEBI:59570 name: (S)-clenbuterol hydrochloride def: "The monohydrochloride salt of (S)-clenbuterol." [] synonym: "(S)-(+)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(+)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-HNCPQSOCSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9368055 "Beilstein Registry Number" is_a: CHEBI:31410 relationship: is_enantiomer_of CHEBI:59569 [Term] id: CHEBI:59569 name: (R)-clenbuterol hydrochloride def: "The monohydrochoride salt of (R)-clenbuterol." [] synonym: "(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-PPHPATTJSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9368591 "Beilstein Registry Number" is_a: CHEBI:31410 relationship: is_enantiomer_of CHEBI:59570 [Term] id: CHEBI:59599 name: colesevelam hydrochloride def: "The hydrochloride of colesevelam. It is used as an orally administered bile acid sequestrant to reduce the amount of cholesterol and certain fatty substances in the blood." [] synonym: "colesevelam HCl" RELATED [ChemIDplus:] xref: KEGG DRUG:182815-44-7 "CAS Registry Number" xref: Patent:US5693675 "Patent" xref: DrugBank:DB00930 "DrugBank" xref: ChemIDplus:182815-44-7 "CAS Registry Number" xref: Patent:WO9534585 "Patent" xref: KEGG DRUG:D03582 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_role CHEBI:35821 is_a: CHEBI:53242 relationship: has_part CHEBI:59594 [Term] id: CHEBI:59602 name: colestipol hydrochloride def: "The hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption." [] synonym: "colestipol HCl" RELATED [ChemIDplus:] synonym: "copolymer of diethylenetriamine and 1-chloro-2,3-epoxypropane, hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1S/C4H13N3.C3H5ClO.ClH/c5-1-3-7-4-2-6;4-1-3-2-5-3;/h7H,1-6H2;3H,1-2H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJBNDADUQQUPLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02113 "KEGG DRUG" xref: DrugBank:DB00375 "DrugBank" xref: KEGG DRUG:37296-80-3 "CAS Registry Number" xref: ChemIDplus:37296-80-3 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:3814 relationship: has_role CHEBI:35821 [Term] id: CHEBI:59649 name: amorolfine hydrochloride def: "The hydrochloride salt of amorolfine." [] synonym: "meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" RELATED [ChEBI:] synonym: "(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;" RELATED InChI [ChEBI:] synonym: "InChIKey=XZKWIPVTHGWDCF-KUZYQSSXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:78613-38-4 "CAS Registry Number" xref: ChemIDplus:78613-38-4 "CAS Registry Number" xref: Beilstein:9364702 "Beilstein Registry Number" xref: KEGG DRUG:D01720 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:599440 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:59285 [Term] id: CHEBI:31430 name: conivaptan hydrochloride def: "The hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH)." [] synonym: "4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide monohydrochloride" RELATED [ChemIDplus:] synonym: "N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "conivaptan HCl" RELATED [ChemIDplus:] synonym: "C32H27ClN4O2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTYHAFSDANBVMJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00872 "DrugBank" xref: ChemIDplus:168626-94-6 "CAS Registry Number" xref: Beilstein:8667691 "Beilstein Registry Number" xref: KEGG DRUG:D01236 "KEGG DRUG" xref: KEGG DRUG:168626-94-6 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:681850 relationship: has_role CHEBI:59680 [Term] id: CHEBI:3997 name: cyclobenzaprine hydrochloride def: "The hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm." [] synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobenzaprine HCl" RELATED [ChemIDplus:] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine hydrochloride" RELATED [ChemIDplus:] synonym: "C20H22ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H21N.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;/h3-6,8-14H,7,15H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXEAYBOGHINOKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6202-23-9 "CAS Registry Number" xref: DrugBank:DB00924 "DrugBank" xref: KEGG DRUG:6202-23-9 "CAS Registry Number" xref: Patent:FR2100873 "Patent" xref: KEGG DRUG:D00772 "KEGG DRUG" xref: Beilstein:6247987 "Beilstein Registry Number" is_a: CHEBI:36807 is_a: CHEBI:36809 relationship: has_role CHEBI:51371 relationship: has_parent_hydride CHEBI:35642 relationship: has_part CHEBI:3996 [Term] id: CHEBI:4025 name: cyclopentolate hydrochloride def: "The hydrochloride salt of cyclopentolate. It is used to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action." [] synonym: "cyclopentolate HCl" RELATED [ChemIDplus:] synonym: "(+-)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate hydrochloride" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)ethyl (+-)-1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride" RELATED [ChemIDplus:] xref: KEGG DRUG:D01002 "KEGG DRUG" xref: DrugBank:DB00979 "DrugBank" xref: KEGG DRUG:5870-29-1 "CAS Registry Number" xref: Beilstein:3760509 "Beilstein Registry Number" xref: ChemIDplus:5870-29-1 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4024 relationship: has_role CHEBI:50513 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:33295 relationship: has_role CHEBI:48876 [Term] id: CHEBI:59690 name: (R)-cyclopentolate hydrochloride def: "The hydrochloride salt of (R)-cyclopentolate." [] synonym: "2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKZVMUBMXGOLL-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:4025 relationship: is_enantiomer_of CHEBI:59691 is_a: CHEBI:36807 relationship: has_part CHEBI:59688 [Term] id: CHEBI:59691 name: (S)-cyclopentolate hydrochloride def: "The hydrochloride salt of (S)-cyclopentolate." [] synonym: "2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKZVMUBMXGOLL-XFULWGLBSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:4025 relationship: is_enantiomer_of CHEBI:59690 relationship: has_part CHEBI:59689 is_a: CHEBI:36807 [Term] id: CHEBI:59693 name: cycrimine hydrochloride def: "The hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease." [] synonym: "(+-)-cycrimine hydrochloride" RELATED [ChEBI:] synonym: "cycrimine HCl" RELATED [ChemIDplus:] synonym: "alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-cycrimine HCl" RELATED [ChemIDplus:] synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCWFMFZMRFRLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:126-02-3 "CAS Registry Number" xref: DrugBank:DB00942 "DrugBank" xref: Beilstein:3750497 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:59692 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 [Term] id: CHEBI:59709 name: (R)-cycrimine hydrochloride def: "The hydrochloride salt of (R)-cycrimine." [] synonym: "(R)-cycrimine HCl" RELATED [ChEBI:] synonym: "(1R)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChEBI:] synonym: "(1R)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCWFMFZMRFRLT-FYZYNONXSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00942 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:59706 relationship: is_enantiomer_of CHEBI:59710 is_a: CHEBI:59693 [Term] id: CHEBI:59710 name: (S)-cycrimine hydrochloride def: "The hydrochloride salt of (S)-cycrimine." [] synonym: "(1S)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride" RELATED [ChEBI:] synonym: "(S)-cycrimine HCl" RELATED [ChEBI:] synonym: "C19H30ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCWFMFZMRFRLT-FSRHSHDFSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00942 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:59707 relationship: is_enantiomer_of CHEBI:59709 is_a: CHEBI:59693 [Term] id: CHEBI:59695 name: cyproheptadine hydrochloride (anhydrous) def: "The hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate." [] synonym: "cyproheptadine hydrochloride" RELATED [ChEBI:] synonym: "cyproheptadine HCl" RELATED [ChEBI:] synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "anhydraous cyproheptadine hydrochloride" RELATED [ChEBI:] synonym: "cyproheptadine hydrochloride (anh.)" RELATED [ChEBI:] synonym: "C21H22ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPMVNZLARAEGHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:969-33-5 "CAS Registry Number" xref: Beilstein:3575322 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4046 [Term] id: CHEBI:650917 name: cyproheptadine hydrochloride sesquihydrate alt_id: CHEBI:188266 def: "The sesquihydrate of cyproheptadine hydrochloride. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. A sedating antihistamine with antimuscarinic and calcium-channel blocking actions, it is used for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia." [] synonym: "Cyproheptadine hydrochloride" RELATED [ChEMBL:] synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride--water (2/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride sesquihydrate" RELATED [ChemIDplus:] synonym: "CYPROHEPTADINE HYDROCHLORIDE" RELATED [ChEMBL:] synonym: "C42H50Cl2N2O3" RELATED FORMULA [ChEBI:] synonym: "O.O.O.Cl.Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C21H21N.2ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;;/h2*2-11H,12-15H2,1H3;2*1H;3*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEAUHIZSRUAMQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:3172125 "PubMed citation" xref: ChEMBL:650917 "ChEMBL COMPOUND" xref: ChemIDplus:41354-29-4 "CAS Registry Number" xref: DrugBank:DB00434 "DrugBank" xref: KEGG DRUG:D02234 "KEGG DRUG" xref: KEGG DRUG:41354-29-4 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_role CHEBI:48279 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:55324 relationship: has_part CHEBI:59695 relationship: has_role CHEBI:37955 [Term] id: CHEBI:59725 name: demeclocycline hydrochloride def: "The hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective." [] synonym: "[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide hydrochloride" RELATED [ChEBI:] synonym: "demeclocycline HCl" RELATED [ChemIDplus:] synonym: "7-chloro-6-demethyltetracycline hydrochloride" RELATED [ChemIDplus:] synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "6-demethyl-7-chlorotetracycline hydrochloride" RELATED [ChemIDplus:] synonym: "demeclocycline hydrochloride" RELATED INN [ChemIDplus:] synonym: "C21H22Cl2N2O8" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVSJQNRGSCOSNJ-KBHRXELFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64-73-3 "CAS Registry Number" xref: Beilstein:5705221 "Beilstein Registry Number" xref: KEGG DRUG:D00290 "KEGG DRUG" xref: DrugBank:DB00618 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:4392 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59729 name: fenfluramine hydrochloride def: "The hydrochloride salt of fenfluramine. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension." [] synonym: "N-ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride" RELATED [IUPAC:] synonym: "(+-)-fenfluramine HCl" RELATED [ChEBI:] synonym: "NN-ethyl-alpha-methyl-3-trifluoromethylphenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "fenfluramine HCl" RELATED [ChemIDplus:] synonym: "(+-)-fenfluramine hydrochloride" RELATED [ChEBI:] synonym: "1-(3-trifluoromethylphenyl)-2-ethylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "C12H17ClF3N" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXKXJHAOUFHNAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5652886 "Beilstein Registry Number" xref: DrugBank:DB00574 "DrugBank" xref: ChemIDplus:404-82-0 "CAS Registry Number" xref: KEGG DRUG:D04148 "KEGG DRUG" is_a: CHEBI:36807 is_a: CHEBI:46850 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50507 relationship: has_part CHEBI:5000 [Term] id: CHEBI:59730 name: (S)-fenfluramine hydrochloride def: "The hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects." [] synonym: "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dexfenfluramine HCl" RELATED [ChemIDplus:] synonym: "dexfenfluramine hydrochloride" RELATED INN [ChemIDplus:] synonym: "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride" RELATED [IUPAC:] synonym: "(+)-fenfluramine hydrochloride" RELATED [ChemIDplus:] synonym: "dexfenfluramine HCl" RELATED [ChEBI:] synonym: "(+)-(S)-N-ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "dextrofenfluramine hydrochloride" RELATED [ChEBI:] synonym: "C12H17ClF3N" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH2+][C@@H](C)Cc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXKXJHAOUFHNAS-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:8165762 "Beilstein Registry Number" xref: DrugBank:DB01191 "DrugBank" xref: Beilstein:7114728 "Beilstein Registry Number" xref: ChemIDplus:3239-45-0 "CAS Registry Number" xref: KEGG DRUG:D03713 "KEGG DRUG" is_a: CHEBI:59729 relationship: has_role CHEBI:50949 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50507 relationship: has_part CHEBI:439329 [Term] id: CHEBI:59735 name: cinchocaine hydrochloride def: "The monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions." [] synonym: "2-{[(2-butoxyquinolin-4-yl)carbonyl]amino}-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride" RELATED [ChemIDplus:] synonym: "dibucaine hydrochloride" RELATED [ChemIDplus:] synonym: "dibucaine HCl" RELATED [ChemIDplus:] synonym: "cinchocaine HCl" RELATED [ChEBI:] synonym: "2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide monohydrochloride" RELATED [ChemIDplus:] synonym: "2-butoxy-N-(2-diethylaminoethyl)cinchoninic acid amide hydrochloride" RELATED [ChemIDplus:] synonym: "2-butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride" RELATED [ChemIDplus:] synonym: "2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide hydrochloride" RELATED [IUPAC:] synonym: "C20H30ClN3O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=IVHBBMHQKZBJEU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:61-12-1 "CAS Registry Number" xref: Patent:US1825623 "Patent" xref: Beilstein:3770332 "Beilstein Registry Number" xref: DrugBank:DB00527 "DrugBank" xref: ChemIDplus:61-12-1 "CAS Registry Number" xref: KEGG DRUG:D02220 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:247956 [Term] id: CHEBI:4515 name: dicyclomine hydrochloride def: "The hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome." [] synonym: "dicyclomine HCl" RELATED [ChemIDplus:] synonym: "2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate hydrochloride" RELATED [IUPAC:] synonym: "2-diethylaminoethyl bicyclohexyl-1-carboxylate hydrochloride" RELATED [ChemIDplus:] synonym: "2-(diethylamino)ethyl (bicyclohexyl)-1-carboxylate hydrochloride" RELATED [ChemIDplus:] synonym: "beta-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride" RELATED [ChemIDplus:] synonym: "2-{[1,1'-bi(cyclohexyl)-1-ylcarbonyl]oxy}-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dicycloverin hydrochloride" RELATED [ChemIDplus:] synonym: "(bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride" RELATED [ChemIDplus:] synonym: "dicycloverin HCl" RELATED [ChemIDplus:] synonym: "C19H36ClNO2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBNMFJOJGDCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00804 "DrugBank" xref: Beilstein:3918799 "Beilstein Registry Number" xref: ChemIDplus:67-92-5 "CAS Registry Number" xref: KEGG DRUG:D00717 "KEGG DRUG" xref: KEGG DRUG:67-92-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:48876 relationship: has_part CHEBI:4514 [Term] id: CHEBI:643703 name: diethylpropion hydrochloride alt_id: CHEBI:130909 def: "The hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity." [] synonym: "2-(diethylamino)-1-phenylpropan-1-one hydrochloride" RELATED [IUPAC:] synonym: "diethylpropion HCl" RELATED [ChemIDplus:] synonym: "amfepramone hydrochloride" RELATED [ChemIDplus:] synonym: "alpha-benzoyltriethylammonium chloride" RELATED [ChemIDplus:] synonym: "Diethylpropion hydrochloride" EXACT [ChEMBL:] synonym: "amfepramone HCl" RELATED [ChEBI:] synonym: "alpha-benzoyltriethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "tenuate" RELATED [NIST Chemistry WebBook:] synonym: "amphepramonum hydrochloride" RELATED [ChemIDplus:] synonym: "N,N-diethyl-1-oxo-1-phenylpropan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(diethylamino)propiophenone hydrochloride" RELATED [ChemIDplus:] synonym: "DIETHYLPROPION HYDROCHLORIDE" EXACT [ChEMBL:] synonym: "C13H20ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH+](CC)C(C)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICFXZZFWRWNZMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D03801 "KEGG DRUG" xref: DrugBank:DB00937 "DrugBank" xref: ChemIDplus:134-80-5 "CAS Registry Number" xref: ChEMBL:643703 "ChEMBL COMPOUND" xref: Beilstein:3915870 "Beilstein Registry Number" xref: NIST Chemistry WebBook:134-80-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4530 relationship: has_role CHEBI:50507 [Term] id: CHEBI:645509 name: diltiazem hydrochloride alt_id: CHEBI:210872 alt_id: CHEBI:4603 def: "The hydrochloride salt of diltiazem. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension." [] synonym: "Diltiazem hydrochloride" EXACT [ChEMBL:] synonym: "(+)-5-(2-(dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester monohydrochloride" RELATED [ChemIDplus:] synonym: "diltiazem HCl" RELATED [ChemIDplus:] synonym: "(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride" RELATED [IUPAC:] synonym: "2-[(2S,3S)-3-(acetyloxy)-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-cis)-3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride" RELATED [ChemIDplus:] synonym: "Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; hydrochloride" RELATED [ChEMBL:] synonym: "C22H27ClN2O4S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDRXZJPWHTXQRI-BHDTVMLSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00616 "KEGG DRUG" xref: ChemIDplus:33286-22-5 "CAS Registry Number" xref: Beilstein:4228706 "Beilstein Registry Number" xref: KEGG DRUG:33286-22-5 "CAS Registry Number" xref: ChEMBL:645509 "ChEMBL COMPOUND" xref: DrugBank:DB00343 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:101278 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38215 [Term] id: CHEBI:4637 name: diphenhydramine hydrochloride def: "The hydrochloride salt of diphenhydramine." [] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxydiphenylmethane-beta-dimethylaminoethyl ether hydrochloride" RELATED [ChemIDplus:] synonym: "diphenhydramine HCl" RELATED [ChemIDplus:] synonym: "beta-dimethylaminoethyl benzhydryl ether hydrochloride" RELATED [ChemIDplus:] synonym: "2-(benzhydryloxy)-N,N-dimethylethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanamine hydrochloride" RELATED [IUPAC:] synonym: "C17H22ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHPORCSPXIHLZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01075 "DrugBank" xref: ChemIDplus:147-24-0 "CAS Registry Number" xref: KEGG DRUG:D00669 "KEGG DRUG" xref: KEGG DRUG:147-24-0 "CAS Registry Number" xref: Beilstein:3918132 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4636 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:59683 relationship: has_role CHEBI:36333 is_a: CHEBI:46850 [Term] id: CHEBI:59784 name: diphenoxylate hydrochloride def: "The hydrochloride salt of diphenoxylate. A synthetic derivative of meperidine with little or no analgesic activity, it reduces intestinal motility and is used in the symptomatic treatment of acute and chronic diarrhoea; its active metabolite is the corresponding carboxylic acid, difenoxin. In an attempt to discourage abuse (at high doses, diphenoxylate acts like morphine), preparations usually contain subclinical amounts of atropine sulfate." [] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid ethyl ester hydrochloride" RELATED [ChemIDplus:] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-(ethoxycarbonyl)-4-phenylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate hydrochloride" RELATED [IUPAC:] synonym: "diphenoxylate HCl" RELATED [ChemIDplus:] synonym: "4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate monohydrochloride" RELATED [ChemIDplus:] synonym: "C30H33ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHTAFWKOISOCBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6260600 "Beilstein Registry Number" xref: DrugBank:DB01081 "DrugBank" xref: KEGG DRUG:D03860 "KEGG DRUG" xref: ChemIDplus:3810-80-8 "CAS Registry Number" xref: NIST Chemistry WebBook:3810-80-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4639 relationship: has_role CHEBI:55323 [Term] id: CHEBI:31508 name: diphenylpyraline hydrochloride alt_id: CHEBI:547448 def: "The hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders." [] synonym: "4-(diphenylmethoxy)-1-methylpiperidine hydrochloride" RELATED [IUPAC:] synonym: "diphenylpyraline HCl" RELATED [ChemIDplus:] synonym: "1-methylpiperidyl-4-benzhydrylether hydrochloride" RELATED [ChemIDplus:] synonym: "4-(diphenylmethoxy)-1-methylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-piperidyl benzhydryl ether hydrochloride" RELATED [ChemIDplus:] synonym: "C19H24ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LPRLDRXGWKXRMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01172 "KEGG DRUG" xref: NIST Chemistry WebBook:132-18-3 "CAS Registry Number" xref: DrugBank:DB01146 "DrugBank" xref: Beilstein:3740556 "Beilstein Registry Number" xref: ChemIDplus:132-18-3 "CAS Registry Number" xref: KEGG DRUG:132-18-3 "CAS Registry Number" xref: ChEMBL:17714832 "PubMed citation" is_a: CHEBI:36807 relationship: has_part CHEBI:59788 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:37955 [Term] id: CHEBI:59790 name: difenoxin hydrochloride def: "The hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate." [] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid hydrochloride" RELATED [IUPAC:] synonym: "difenoxin HCl" RELATED [ChemIDplus:] synonym: "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid hydrochloride" RELATED [ChEBI:] synonym: "diphenoxylic acid hydrochloride" RELATED [ChemIDplus:] synonym: "4-carboxy-1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H29ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VMIZTXDGZPTKIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35607-36-4 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4534 relationship: has_role CHEBI:55323 [Term] id: CHEBI:4647 name: dipivefrin hydrochloride def: "The hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension." [] synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate) hydrochloride" RELATED [IUPAC:] synonym: "dipivefrin HCl" RELATED [ChemIDplus:] synonym: "dipivefrine HCl" RELATED [ChEBI:] synonym: "2-{3,4-bis[(2,2-dimethylpropanoyl)oxy]phenyl}-2-hydroxy-N-methylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol hydrochloride" RELATED [ChEBI:] synonym: "dipivefrine hydrochloride" RELATED [ChemIDplus:] synonym: "C19H30ClNO5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKFAUCPBMAGVRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6458483 "Beilstein Registry Number" xref: KEGG DRUG:64019-93-8 "CAS Registry Number" xref: ChemIDplus:64019-93-8 "CAS Registry Number" xref: KEGG DRUG:D01017 "KEGG DRUG" xref: DrugBank:DB00449 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:4646 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:37886 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:39456 [Term] id: CHEBI:4671 name: dobutamine hydrochloride def: "The hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure." [] synonym: "N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(4-hydroxyphenyl)butan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dobutamine HCl" RELATED [ChemIDplus:] synonym: "DL-dobutamine hydrochloride" RELATED [ChemIDplus:] synonym: "4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride" RELATED [IUPAC:] synonym: "(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride" RELATED [ChemIDplus:] synonym: "C18H24ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQKADKWNRWCIJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6023420 "Beilstein Registry Number" xref: ChemIDplus:49745-95-1 "CAS Registry Number" xref: KEGG DRUG:49745-95-1 "CAS Registry Number" xref: DrugBank:DB00841 "DrugBank" xref: KEGG DRUG:D00632 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:4670 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:35524 relationship: has_role CHEBI:35522 [Term] id: CHEBI:4703 name: dorzolamide hydrochloride def: "The hydrochloride salt of dorzolamide. It is used in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension." [] synonym: "(SS,6S)-N-ethyl-6-methyl-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-aminium 7,7-dioxide chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dorzolamide HCl" RELATED [ChemIDplus:] synonym: "(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride" RELATED [ChEBI:] synonym: "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride" RELATED [IUPAC:] synonym: "(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-4HH-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide monohydrochloride" RELATED [ChemIDplus:] synonym: "C10H17ClN2O4S3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSRUSFPMRGDLAG-QMGYSKNISA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00869 "DrugBank" xref: KEGG DRUG:D00653 "KEGG DRUG" xref: Beilstein:5896026 "Beilstein Registry Number" xref: KEGG DRUG:130693-82-2 "CAS Registry Number" xref: ChemIDplus:130693-82-2 "CAS Registry Number" is_a: CHEBI:36807 is_a: CHEBI:46850 relationship: has_part CHEBI:4702 relationship: has_role CHEBI:23018 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:39456 [Term] id: CHEBI:59837 name: doxapram hydrochloride (anhydrous) def: "The hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering." [] synonym: "(+-)-doxapram hydrochloride (anhydrous)" RELATED [ChEBI:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride" RELATED [ChEBI:] synonym: "doxapram HCl" RELATED [ChemIDplus:] synonym: "doxapram hydrochloride" RELATED [ChemIDplus:] synonym: "(+-)-doxapram HCl" RELATED [ChEBI:] synonym: "3,3-diphenyl-1-ethyl-4-(2-morpholinoethyl)-2-pyrrolidinone hydrochloride" RELATED [ChemIDplus:] synonym: "4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H31ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBGXILHMHYLZJT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4171633 "Beilstein Registry Number" xref: DrugBank:DB00561 "DrugBank" xref: ChemIDplus:113-07-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:681848 relationship: has_role CHEBI:35337 [Term] id: CHEBI:31520 name: doxapram hydrochloride monohydrate def: "The monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering." [] synonym: "Doxapram hydrochloride" RELATED [KEGG COMPOUND:] synonym: "(+-)-doxapram hydrochloride monohydrate" RELATED [ChEBI:] synonym: "(+-+-)-1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "doxapram hydrochloride hydrate" RELATED [ChemIDplus:] synonym: "4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-4-ium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate" RELATED [ChEBI:] synonym: "Doxapram hydrochloride monohydrate" EXACT [KEGG COMPOUND:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride--water (1/1)" RELATED [ChEBI:] synonym: "C24H33ClN2O3" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMBFZRWMLIDPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00561 "DrugBank" xref: ChemIDplus:7081-53-0 "CAS Registry Number" xref: KEGG DRUG:7081-53-0 "CAS Registry Number" xref: KEGG DRUG:D01872 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:59837 relationship: has_role CHEBI:35337 [Term] id: CHEBI:4725 name: dyclonine hydrochloride def: "The hydrochloride salt of dyclonine." [] synonym: "1-[3-(4-butoxyphenyl)-3-oxopropyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-n-butoxy-beta-(1-piperidyl)propiophenone hydrochloride" RELATED [ChemIDplus:] synonym: "4'-butoxy-3-piperidinopropiophenone hydrochloride" RELATED [ChemIDplus:] synonym: "dyclonine HCl" RELATED [ChemIDplus:] synonym: "1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride" RELATED [IUPAC:] synonym: "C18H28ClNO2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNZADIMHVBBPOA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00735 "KEGG DRUG" xref: ChemIDplus:536-43-6 "CAS Registry Number" xref: Beilstein:3744808 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4724 relationship: has_role CHEBI:48425 [Term] id: CHEBI:59862 name: myrophine hydrochloride def: "The hydrochloride salt of myrophine." [] synonym: "3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl tetradecanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52ClNO4" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H51NO4.ClH/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2;/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3;1H/t30-,31+,33-,37-,38-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIJOFEMANOKQAR-VRVMWUCTSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:59860 [Term] id: CHEBI:59880 name: encainide hydrochloride def: "The hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market." [] synonym: "4-methoxy-2'-(2-(1-methyl-2-piperidyl)ethyl)benzanilide hydrochloride" RELATED [ChemIDplus:] synonym: "4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide hydrochloride" RELATED [IUPAC:] synonym: "2-(2-{2-[(4-methoxybenzoyl)amino]phenyl}ethyl)-1-methylpiperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "encainide HCl" RELATED [ChemIDplus:] synonym: "(+-)-2'-(2-(1-methyl-2-piperidyl)ethyl)-p-anisanilide monohydrochloride" RELATED [ChemIDplus:] synonym: "C22H29ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJIIZIWOLTYOBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6360008 "Beilstein Registry Number" xref: DrugBank:DB01228 "DrugBank" xref: KEGG DRUG:D03991 "KEGG DRUG" xref: KEGG DRUG:66794-74-9 "CAS Registry Number" xref: ChemIDplus:66794-74-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:4788 relationship: has_role CHEBI:38070 [Term] id: CHEBI:310388 name: ciprofloxacin hydrochloride (anhydrous) alt_id: CHEBI:34641 alt_id: CHEBI:271495 def: "The anhydrous form of the monohydrochloride salt of ciprofloxacin." [] synonym: "ciprofloxacin HCl" RELATED [ChEBI:] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride" RELATED [ChEBI:] synonym: "4-(3-Carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinolin-7-yl)-piperazin-1-ium; chloride" RELATED [ChEMBL:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ciprofloxacin hydrochloride (anh.)" RELATED [ChEBI:] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid HCl" RELATED [ChemIDplus:] synonym: "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid; hydrochloride" RELATED [ChEMBL:] synonym: "CIPROFLOXACIN HYDROCHLORIDE" RELATED [ChEMBL:] synonym: "C17H19ClFN3O3" RELATED FORMULA [ChEBI:] synonym: "Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIOIOSKKIYDRIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:310388 "ChEMBL COMPOUND" xref: DrugBank:DB00537 "DrugBank" xref: ChemIDplus:86483-48-9 "CAS Registry Number" xref: Beilstein:4627629 "Beilstein Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:100241 relationship: has_role CHEBI:50750 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:53559 relationship: has_role CHEBI:35441 [Term] id: CHEBI:59936 name: ciprofloxacin hydrochloride hydrate def: "The monohydrate form of ciprofloxacin monohydrochloride." [] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride hydrate" RELATED [ChEBI:] synonym: "ciprofloxacin hydrochloride monohydrate" RELATED [ChEBI:] synonym: "ciprofloxacin hydrochloride" RELATED [ChemIDplus:] synonym: "ciprofloxacin monohydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride monohydrate" RELATED [ChEBI:] synonym: "C17H21ClFN3O4" RELATED FORMULA [ChEBI:] synonym: "O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARPUHYJMCVWYCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:86393-32-0 "CAS Registry Number" xref: ChemIDplus:86393-32-0 "CAS Registry Number" xref: KEGG DRUG:D02216 "KEGG DRUG" xref: DrugBank:DB00537 "DrugBank" xref: KEGG COMPOUND:C13993 "KEGG COMPOUND" is_a: CHEBI:35505 relationship: has_part CHEBI:310388 relationship: has_role CHEBI:50750 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:53559 relationship: has_role CHEBI:35441 [Term] id: CHEBI:59938 name: ciprofloxacin dihydrochloride def: "The dihydrochloride salt of ciprofloxacin." [] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid dihydrochloride" RELATED [ChEBI:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20Cl2FN3O3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18FN3O3.2ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWRKLYZVCZMDTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:310388 relationship: has_role CHEBI:50750 relationship: has_role CHEBI:36047 relationship: has_role CHEBI:53559 relationship: has_role CHEBI:35441 [Term] id: CHEBI:613010 name: cocaine hydrochloride def: "The hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse." [] synonym: "Cocain-chlorhydrat" RELATED [ChemIDplus:] synonym: "Cocaine HCl" RELATED [ChemIDplus:] synonym: "l-Cocaine hydrochloride" RELATED [ChemIDplus:] synonym: "Cocaine chloride" RELATED [ChemIDplus:] synonym: "Cocaine muriate" RELATED [ChemIDplus:] synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22ClNO4" RELATED FORMULA [ChEBI:] synonym: "C17H21NO4.HCl" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4.ClH/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;1H/t12-,13+,14-,15+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIQVDUKEQYOJNR-VZXSFKIWSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4302866 "Beilstein Registry Number" xref: Gmelin:188889 "Gmelin Registry Number" xref: DrugBank:DB00907 "DrugBank" xref: KEGG DRUG:D02182 "KEGG DRUG" xref: KEGG DRUG:53-21-4 "CAS Registry Number" xref: ChemIDplus:53-21-4 "CAS Registry Number" xref: ChEMBL:613010 "ChEMBL COMPOUND" is_a: CHEBI:36807 relationship: has_part CHEBI:60056 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:35337 [Term] id: CHEBI:4857 name: esmolol hydrochloride def: "The hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery." [] synonym: "methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride" RELATED [ChEBI:] synonym: "(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride" RELATED [ChemIDplus:] synonym: "methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate hydrochloride" RELATED [IUPAC:] synonym: "(+-)-esmolol hydrochloride" RELATED [ChEBI:] synonym: "4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester HCl" RELATED [ChemIDplus:] synonym: "4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester hydrochloride" RELATED [ChEBI:] synonym: "2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]-N-(propan-2-yl)propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "esmolol HCl" RELATED [ChemIDplus:] synonym: "C16H26ClNO4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GEKNCWBANDDJJL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5185568 "Beilstein Registry Number" xref: KEGG DRUG:81161-17-3 "CAS Registry Number" xref: DrugBank:DB00187 "DrugBank" xref: CiteXplore:1642945 "PubMed citation" xref: ChemIDplus:81161-17-3 "CAS Registry Number" xref: KEGG DRUG:D00644 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:4856 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 [Term] id: CHEBI:4878 name: ethambutol dihydrochloride def: "The dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone." [] synonym: "(+)-2,2'-(ethylenediimino)-di-1-butanol dihydrochloride" RELATED [ChemIDplus:] synonym: "ethambutol hydrochloride" RELATED [ChemIDplus:] synonym: "N,N'-bis[(2S)-1-hydroxybutan-2-yl]ethane-1,2-diaminium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ethambutol HCl" RELATED [ChemIDplus:] synonym: "(2S,2'E)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol dihydrochloride" RELATED [IUPAC:] synonym: "(+)-2,2'-(ethylenediimino)di-1-butanol dihydrochloride" RELATED [ChEBI:] synonym: "(+)-ethambutol dihydrochloride" RELATED [ChEBI:] synonym: "(+)-(S,S)-ethambutol dihydrochloride" RELATED [ChEBI:] synonym: "(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine dihydrochloride" RELATED [ChEBI:] synonym: "C10H26Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUAHHJJRFHRVPV-BZDVOYDHSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6317056 "Beilstein Registry Number" xref: ChemIDplus:1070-11-7 "CAS Registry Number" xref: KEGG DRUG:1070-11-7 "CAS Registry Number" xref: DrugBank:DB00330 "DrugBank" xref: KEGG DRUG:D00878 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:4877 relationship: has_role CHEBI:33231 [Term] id: CHEBI:31568 name: profenamine hydrochloride def: "The monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease." [] synonym: "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethylamine monohydrochloride" RELATED [ChemIDplus:] synonym: "ethopropazine hydrochloride" RELATED [ChemIDplus:] synonym: "profenamine HCl" RELATED [ChEBI:] synonym: "ethopropazine HCl" RELATED [ChemIDplus:] synonym: "profenamine monohydrochloride" RELATED [ChemIDplus:] synonym: "ethopropazine monohydrochloride" RELATED [ChEBI:] synonym: "10-(2-(diethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethylamine hydrochloride" RELATED [ChEBI:] synonym: "N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25ClN2S" RELATED FORMULA [ChEBI:] synonym: "Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXPCQISYVPFYRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00392 "DrugBank" xref: KEGG DRUG:1094-08-2 "CAS Registry Number" xref: ChemIDplus:1094-08-2 "CAS Registry Number" xref: KEGG DRUG:D01118 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:313639 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:48876 [Term] id: CHEBI:31672 name: hydralazine hydrochloride def: "The hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent." [] synonym: "1-Hydrazinophthalazine monohydrochloride" RELATED [ChemIDplus:] synonym: "1(2H)-Phthalazinone hydrazone hydrochloride" RELATED [ChemIDplus:] synonym: "Hydralazine chloride" RELATED [ChemIDplus:] synonym: "Hydralazine HCl" RELATED [ChemIDplus:] synonym: "1-Hydrazinophthalazine hydrochloride" RELATED [ChemIDplus:] synonym: "1-hydrazinophthalazine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydralazine monohydrochloride" RELATED [ChemIDplus:] synonym: "Phthalazinone hydrazone monohydrochloride" RELATED [ChemIDplus:] synonym: "C8H9ClN4" RELATED FORMULA [ChEBI:] synonym: "C8H8N4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.NNc1nncc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUXNZUWOTSUBMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01302 "KEGG DRUG" xref: ChemIDplus:304-20-1 "CAS Registry Number" xref: DrugBank:DB01275 "DrugBank" xref: Beilstein:3568329 "Beilstein Registry Number" xref: KEGG DRUG:304-20-1 "CAS Registry Number" xref: CiteXplore:808562 "PubMed citation" xref: Gmelin:87597 "Gmelin Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:5775 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:35674 [Term] id: CHEBI:5089 name: flavoxate hydrochloride def: "The hydrochloride salt of flavoxate." [] synonym: "flavoxate HCl" RELATED [ChemIDplus:] synonym: "Urispas" RELATED BRAND_NAME [KEGG DRUG:] synonym: "2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride" RELATED [IUPAC:] synonym: "2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26ClNO4" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XOEVKNFZUQEERE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01148 "DrugBank" xref: KEGG DRUG:D00718 "KEGG DRUG" xref: ChemIDplus:3717-88-2 "CAS Registry Number" xref: Reaxys:6258688 "Reaxys Registry Number" xref: KEGG DRUG:3717-88-2 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:53784 relationship: has_part CHEBI:61236 relationship: has_role CHEBI:50370 [Term] id: CHEBI:60641 name: methyl 5-aminolevulinate hydrochloride def: "The hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells." [] synonym: "methyl 5-aminolevulinate HCl" RELATED [ChEBI:] synonym: "methyl 5-amino-4-oxovalerate hydrochloride" RELATED [ChemIDplus:] synonym: "methyl 5-amino-4-oxopentanoate hydrochloride" RELATED [IUPAC:] synonym: "methyl aminolevulinate hydrochloride" RELATED [ChemIDplus:] synonym: "methyl 5-amino-4-oxovalerate HCl" RELATED [ChEBI:] synonym: "methyl delta-aminolevulinate hydrochloride" RELATED [ChEBI:] synonym: "methyl delta-aminolevulinate HCl" RELATED [ChEBI:] synonym: "5-methoxy-2,5-dioxopentan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl aminolevulinate HCl" RELATED [ChemIDplus:] synonym: "C6H12ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COC(=O)CCC(=O)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJYSYPVQHFNBML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D04988 "KEGG DRUG" xref: Reaxys:5991317 "Reaxys Registry Number" xref: ChemIDplus:79416-27-6 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:724125 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:50177 [Term] id: CHEBI:6518 name: lomefloxacin hydrochloride def: "The hydrochloride salt of lomefloxacin. It is administered by mouth to treat bacterial infections including bronchitis and urinary tract infections. It is also used topically as eye drops for the treatment of bacterial conjunctivitis, and as ear drops for the treatment of otitis externa and otitis media." [] synonym: "lomefloxacin HCl" RELATED [ChemIDplus:] synonym: "(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid monohydrochloride" RELATED [ChemIDplus:] synonym: "1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Cl.CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXEBLAPZMOQCKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00978 "DrugBank" xref: ChemIDplus:98079-52-8 "CAS Registry Number" xref: Reaxys:7506829 "Reaxys Registry Number" xref: KEGG COMPOUND:C08053 "KEGG COMPOUND" xref: KEGG COMPOUND:98079-52-8 "CAS Registry Number" xref: KEGG DRUG:D00873 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:116278 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:22582 relationship: has_role CHEBI:33231 [Term] id: CHEBI:652992 name: doxycycline HCl alt_id: CHEBI:435234 def: "The hydrochloride salt of doxycycline." [] synonym: "alpha-6-deoxy-5-hydroxytetracycline hydrochloride" RELATED [ChemIDplus:] synonym: "(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride" RELATED [IUPAC:] synonym: "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "6-desoxy-5-hydroxytetracycline hydrochloride" RELATED [ChemIDplus:] synonym: "Doxycycline HCl" EXACT [ChEMBL:] synonym: "C22H25ClN2O8" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUYHIJHUVHIMIR-CVHRZJFOSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07877 "KEGG DRUG" xref: ChEMBL:652992 "ChEMBL COMPOUND" xref: Reaxys:5702728 "Reaxys Registry Number" xref: KEGG DRUG:10592-13-9 "CAS Registry Number" xref: ChemIDplus:10592-13-9 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:50845 [Term] id: CHEBI:34730 name: doxycycline hyclate def: "The hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis." [] synonym: "(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride--ethanol--water (2/1/1)" RELATED [IUPAC:] synonym: "doxycycline hydrochloride hemiethanolate hemihydrate" RELATED [KEGG DRUG:] synonym: "6-deoxy-5-hydroxytetracycline hydrochloride hemihydrate" RELATED [ChemIDplus:] synonym: "C46H58Cl2N4O18" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HALQELOKLVRWRI-VDBOFHIQSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00254 "DrugBank" xref: KEGG DRUG:24390-14-5 "CAS Registry Number" xref: Reaxys:14669767 "Reaxys Registry Number" xref: KEGG DRUG:D02129 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:652992 relationship: has_part CHEBI:16236 relationship: has_role CHEBI:36047 [Term] id: CHEBI:31322 name: bupivacaine hydrochloride (anhydrous) def: "The hydrochloride salt of bupivacaine. The monohydrate form is commonly used as a local anaesthetic." [] synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride" RELATED [IUPAC:] synonym: "bupivacaine hydrochloride" RELATED [ChemIDplus:] synonym: "bupivacaine monohydrochloride" RELATED [ChEBI:] synonym: "bupivacaine HCl" RELATED [ChemIDplus:] synonym: "1-butyl-2-piperidylformo-2',6'-xylidide hydrochloride" RELATED [ChEBI:] synonym: "1-butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide monohydrochloride" RELATED [ChemIDplus:] synonym: "1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29ClN2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIEYLFHKZGLBNX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18010-40-7 "CAS Registry Number" xref: Reaxys:4048737 "Reaxys Registry Number" is_a: CHEBI:46850 is_a: CHEBI:36807 relationship: has_part CHEBI:3215 [Term] id: CHEBI:60789 name: bupivacaine hydrochloride monohydrate def: "The monohydrate form of bupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action." [] synonym: "bupivacaine monohydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sensorcaine" RELATED BRAND_NAME [ChEBI:] synonym: "bupivacaine hydrochloride" RELATED [ChemIDplus:] synonym: "1-butyl-2',6'-pipecoloxylidide monohydrochloride monohydrate" RELATED [ChEBI:] synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate" RELATED [ChEBI:] synonym: "bupivacaine hydrochloride hydrate" RELATED [ChEBI:] synonym: "Marcaine" RELATED BRAND_NAME [ChEBI:] synonym: "C18H31ClN2O2" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HUCIWBPMHXGLFM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14252-80-3 "CAS Registry Number" xref: DrugBank:DB00297 "DrugBank" xref: KEGG DRUG:D01450 "KEGG DRUG" xref: Reaxys:13856665 "Reaxys Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:31322 relationship: has_role CHEBI:36333 [Term] id: CHEBI:31772 name: levobupivacaine hydrochloride def: "The monohydrochloride salt of levobupivacaine." [] synonym: "Chirocaine" RELATED BRAND_NAME [ChEBI:] synonym: "(S)-1-butyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChEBI:] synonym: "levobupivacaine monohydrochloride" RELATED [ChEBI:] synonym: "(-)-bupivacaine hydrochloride" RELATED [ChEBI:] synonym: "(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride" RELATED [IUPAC:] synonym: "levobupivacaine HCl" RELATED [ChemIDplus:] synonym: "(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-butyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [COMe:] synonym: "C18H29ClN2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIEYLFHKZGLBNX-NTISSMGPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:27262-48-2 "CAS Registry Number" xref: KEGG DRUG:D01287 "KEGG DRUG" xref: DrugBank:DB01002 "DrugBank" xref: Reaxys:8879953 "Reaxys Registry Number" xref: ChemIDplus:27262-48-2 "CAS Registry Number" is_a: CHEBI:31322 relationship: has_part CHEBI:6149 relationship: has_role CHEBI:36333 [Term] id: CHEBI:32053 name: prilocaine hydrochloride synonym: "[Cl-].CCC[NH2+]C(C)C(=O)Nc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJPJNTKRKALCPP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_part CHEBI:8404 relationship: has_role CHEBI:36333 [Term] id: CHEBI:31260 name: oxybuprocaine hydrochloride def: "The monohydrochloride salt of oxybuprocaine." [] synonym: "benoxinate HCl" RELATED [ChemIDplus:] synonym: "2-[(4-amino-3-butoxybenzoyl)oxy]-N,N-diethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Conjuncain" RELATED BRAND_NAME [DrugBank:] synonym: "Novesine" RELATED BRAND_NAME [DrugBank:] synonym: "Novesina" RELATED BRAND_NAME [DrugBank:] synonym: "oxybuprocaine HCl" RELATED [ChEBI:] synonym: "2-(diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cebesine" RELATED BRAND_NAME [DrugBank:] synonym: "benoxinate monohydrochloride" RELATED [ChEBI:] synonym: "Lacrimin" RELATED BRAND_NAME [DrugBank:] synonym: "Novesin" RELATED BRAND_NAME [DrugBank:] synonym: "oxybuprocaine monohydrochloride" RELATED [ChEBI:] synonym: "Benoxil" RELATED BRAND_NAME [DrugBank:] synonym: "C17H29ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRGUDWLMFLCODA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00892 "DrugBank" xref: ChemIDplus:5987-82-6 "CAS Registry Number" xref: Reaxys:3748200 "Reaxys Registry Number" xref: KEGG DRUG:5987-82-6 "CAS Registry Number" xref: KEGG DRUG:D01768 "KEGG DRUG" is_a: CHEBI:36807 relationship: has_part CHEBI:309594 relationship: has_role CHEBI:36333 [Term] id: CHEBI:650657 name: ketamine hydrochloride alt_id: CHEBI:6122 alt_id: CHEBI:138629 def: "The hydrochloride salt of ketamine." [] synonym: "(+-)-ketamine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChEBI:] synonym: "(+-)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChemIDplus:] synonym: "2-(2-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-chlorophenyl)-N-methyl-2-oxocyclohexanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ketaject" RELATED BRAND_NAME [DrugBank:] synonym: "ketamine HCl" RELATED [ChemIDplus:] synonym: "Ketanest" RELATED BRAND_NAME [DrugBank:] synonym: "Ketalar" RELATED BRAND_NAME [DrugBank:] synonym: "CL-369" RELATED [ChEMBL:] synonym: "CN-52372-2" RELATED [ChEMBL:] synonym: "KETAMINE HYDROCHLORIDE" EXACT [ChEMBL:] synonym: "CI-581" RELATED [ChEMBL:] synonym: "C13H17Cl2NO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCMGMSHEPQENPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:1867-66-9 "CAS Registry Number" xref: KEGG DRUG:D00711 "KEGG DRUG" xref: DrugBank:DB01221 "DrugBank" xref: ChemIDplus:1867-66-9 "CAS Registry Number" xref: ChEMBL:650657 "ChEMBL COMPOUND" xref: Reaxys:5318526 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:6121 relationship: has_role CHEBI:35480 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:38877 [Term] id: CHEBI:60800 name: esketamine hydrochloride def: "The hydrochloride salt of esketamine." [] synonym: "esketamine HCl" RELATED [ChEBI:] synonym: "(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-ketamine hydrochloride" RELATED [ChEBI:] synonym: "(1S)-1-(2-chlorophenyl)-N-methyl-2-oxocyclohexanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride" RELATED [ChEBI:] synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone HCl" RELATED [ChEBI:] synonym: "Ketanest S" RELATED BRAND_NAME [ChEBI:] synonym: "(S)-ketamine hydrochloride" RELATED [ChEBI:] synonym: "(S)-ketamine HCl" RELATED [ChEBI:] synonym: "C13H17Cl2NO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH2+][C@@]1(CCCCC1=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCMGMSHEPQENPE-ZOWNYOTGSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:4279015 "Reaxys Registry Number" xref: DrugBank:DB01221 "DrugBank" is_a: CHEBI:650657 relationship: has_part CHEBI:60799 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:35480 [Term] id: CHEBI:60803 name: (S)-ropivacaine hydrochloride (anhydrous) synonym: "[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDNSIBYYUOEUSV-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 relationship: has_role CHEBI:36333 relationship: has_part CHEBI:8890 [Term] id: CHEBI:34954 name: (S)-ropivacaine hydrochloride hydrate synonym: "O.[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSHFRHVKMYGBJL-CKUXDGONSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35505 relationship: has_role CHEBI:36333 relationship: has_part CHEBI:60803 [Term] id: CHEBI:32091 name: remifentanil hydrochloride def: "The monohydrochloride salt of remifentanil." [] synonym: "methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(methoxycarbonyl)-1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ultiva" RELATED BRAND_NAME [KEGG DRUG:] synonym: "remifentanil HCl" RELATED [ChemIDplus:] synonym: "C20H29ClN2O5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFBMIPUMYUHANP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01177 "KEGG DRUG" xref: KEGG DRUG:132539-07-2 "CAS Registry Number" xref: ChemIDplus:132539-07-2 "CAS Registry Number" xref: DrugBank:DB00899 "DrugBank" xref: Reaxys:8660300 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:8802 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 relationship: has_role CHEBI:38877 relationship: has_role CHEBI:35717 [Term] id: CHEBI:60902 name: orphenadrine hydrochloride def: "A hydrochloride comprising equimolar amounts of ophenadrine and hydrogen chloride." [] synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-2-(o-methyl-alpha-phenylbenzyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "2-dimethylaminoethyl 2-methylbenzhydryl ether hydrochloride" RELATED [ChemIDplus:] synonym: "mefenamin hydrochloride" RELATED [ChemIDplus:] synonym: "Disipal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQZKYYIKWZOKKD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:341-69-5 "CAS Registry Number" xref: KEGG DRUG:D02599 "KEGG DRUG" xref: DrugBank:DB01173 "DrugBank" xref: Reaxys:3745818 "Reaxys Registry Number" xref: NIST Chemistry WebBook:341-69-5 "CAS Registry Number" xref: KEGG DRUG:341-69-5 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:7789 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:48407 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:48876 [Term] id: CHEBI:60937 name: moricizine hydrochloride def: "A hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride." [] synonym: "ethyl {10-[3-(morpholin-4-yl)propanoyl]-10HH-phenothiazin-2-yl}carbamate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-{2-[(ethoxycarbonyl)amino]-10H-phenothiazin-10-yl}-3-oxopropyl)morpholin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "moracizine hydrochloride" RELATED [ChEBI:] synonym: "ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate hydrochloride" RELATED [ChemIDplus:] synonym: "moricizine HCl" RELATED [ChemIDplus:] synonym: "Ethmozine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "moracizine HCl" RELATED [ChEBI:] synonym: "C22H26ClN3O4S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GAQAKFHSULJNAK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02087 "KEGG DRUG" xref: ChemIDplus:29560-58-5 "CAS Registry Number" xref: KEGG DRUG:29560-58-5 "CAS Registry Number" xref: Reaxys:5212239 "Reaxys Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:6997 relationship: has_role CHEBI:38070 [Term] id: CHEBI:6917 name: mexiletine hydrochloride def: "A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride." [] synonym: "Mexitil" RELATED BRAND_NAME [KEGG DRUG:] synonym: "mexiletine HCl" RELATED [ChemIDplus:] synonym: "1-methyl-2-(2,6-xylyloxy)ethylammonium chloride" RELATED [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)-2-propanamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)propan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-(2,6-dimethylphenoxy)-2-aminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "C11H18ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC([NH3+])COc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFEIBWMZVIVJLQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:5370-01-4 "CAS Registry Number" xref: ChemIDplus:5370-01-4 "CAS Registry Number" xref: Reaxys:4209895 "Reaxys Registry Number" xref: KEGG DRUG:D00639 "KEGG DRUG" xref: DrugBank:DB00379 "DrugBank" is_a: CHEBI:36807 relationship: has_part CHEBI:6916 relationship: has_role CHEBI:38070 [Term] id: CHEBI:6899 name: metoclopramide hydrochloride def: "A hydrate that is the monohydrate form of metoclopramide monohydrochloride." [] synonym: "Peraprin" RELATED BRAND_NAME [DrugBank:] synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "Gastromax" RELATED BRAND_NAME [DrugBank:] synonym: "Metramid" RELATED BRAND_NAME [DrugBank:] synonym: "Maxolon" RELATED BRAND_NAME [DrugBank:] synonym: "Apo-Metoclop" RELATED BRAND_NAME [DrugBank:] synonym: "Plasil" RELATED BRAND_NAME [DrugBank:] synonym: "Duraclamid" RELATED BRAND_NAME [DrugBank:] synonym: "Clopromate" RELATED BRAND_NAME [DrugBank:] synonym: "Reglan" RELATED BRAND_NAME [DrugBank:] synonym: "Paspertin" RELATED BRAND_NAME [DrugBank:] synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Metocobil" RELATED BRAND_NAME [DrugBank:] synonym: "Moriperan" RELATED BRAND_NAME [DrugBank:] synonym: "metoclopramide hydrochloride monohydrate" RELATED [KEGG DRUG:] synonym: "Parmid" RELATED BRAND_NAME [DrugBank:] synonym: "Metamide" RELATED BRAND_NAME [DrugBank:] synonym: "Emperal" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrotablinen" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrosil" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrese" RELATED BRAND_NAME [DrugBank:] synonym: "Pramiel" RELATED BRAND_NAME [DrugBank:] synonym: "Cerucal" RELATED BRAND_NAME [DrugBank:] synonym: "Mygdalon" RELATED BRAND_NAME [DrugBank:] synonym: "Meclopran" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrobid" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrotem" RELATED BRAND_NAME [DrugBank:] synonym: "Metoclopramide HCl H2O" RELATED [ChEBI:] synonym: "Metoclol" RELATED BRAND_NAME [DrugBank:] synonym: "Maxeran" RELATED BRAND_NAME [DrugBank:] synonym: "2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25Cl2N3O3" RELATED FORMULA [ChEBI:] synonym: "O.Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22ClN3O2.ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KJBLQGHJOCAOJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05008 "KEGG DRUG" xref: DrugBank:DB01233 "DrugBank" xref: Reaxys:14033489 "Reaxys Registry Number" xref: KEGG DRUG:54143-57-6 "CAS Registry Number" is_a: CHEBI:35505 is_a: CHEBI:36807 relationship: has_role CHEBI:55324 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:50919 relationship: has_part CHEBI:61170 [Term] id: CHEBI:60906 name: metoclopramide dihydrochloride monohydrate def: "A hydrate that is the monohydrate form of metoclopramide dihydrochloride." [] synonym: "2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium dichloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Primperan" RELATED BRAND_NAME [DrugBank:] synonym: "Emetid" RELATED BRAND_NAME [DrugBank:] synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide dihydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide dihydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Gastronerton" RELATED BRAND_NAME [DrugBank:] synonym: "2-methoxy-4-amino-5-chloro-N-(beta-(diethylamino)ethyl)benzamide dihydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "C14H26Cl3N3O3" RELATED FORMULA [ChEBI:] synonym: "O.[Cl-].[Cl-].CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRQVJPHZDYMXNW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5581-45-3 "CAS Registry Number" xref: KEGG DRUG:D02213 "KEGG DRUG" xref: DrugBank:DB01233 "DrugBank" xref: KEGG DRUG:5581-45-3 "CAS Registry Number" xref: Reaxys:6672858 "Reaxys Registry Number" is_a: CHEBI:36807 is_a: CHEBI:35505 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:55324 relationship: has_part CHEBI:6899 relationship: has_part CHEBI:61172 [Term] id: CHEBI:61193 name: buclizine dihydrochloride def: "A hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride." [] synonym: "BUCLADIN-S" RELATED BRAND_NAME [ChEBI:] synonym: "1-(p-chlorobenzhydryl)-4-(p-t-butylbenzyl)diethylenediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "buclizine hydrochloride" RELATED [ChemIDplus:] synonym: "1-(p-tert-butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)piperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "buclizine 2HCl" RELATED [ChEBI:] synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium dichloride" RELATED [IUPAC:] synonym: "C28H35Cl3N2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDBHDSZKNVDKNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00354 "DrugBank" xref: KEGG DRUG:D02089 "KEGG DRUG" xref: KEGG DRUG:129-74-8 "CAS Registry Number" xref: Reaxys:3810500 "Reaxys Registry Number" xref: ChemIDplus:129-74-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:61192 relationship: has_role CHEBI:35488 relationship: has_role CHEBI:36333 relationship: has_role CHEBI:37956 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:50919 [Term] id: CHEBI:61208 name: anileridine dihydrochloride def: "A hydrochloride salt prepared from anileridine and 2 equivalents of hydrogen chloride." [] synonym: "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine dihydrochloride" RELATED [ChemIDplus:] synonym: "ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate dihydrochloride" RELATED [ChemIDplus:] synonym: "anileridine hydrochloride" RELATED [ChemIDplus:] synonym: "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate dihydrochloride" RELATED [ChemIDplus:] synonym: "anileridine HCl" RELATED [ChemIDplus:] synonym: "N-beta-(p-aminophenyl)ethylnormeperidine dihydrochloride" RELATED [ChemIDplus:] synonym: "Leritine" RELATED BRAND_NAME [ChemIDplus:] synonym: "ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-(4-ammoniophenyl)ethyl]-4-(ethoxycarbonyl)-4-phenylpiperidinium dichloride" RELATED [IUPAC:] synonym: "anileridine 2HCl" RELATED [ChEBI:] synonym: "C22H30Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O2.2ClH/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;;/h3-11H,2,12-17,23H2,1H3;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYTHLJLPPSSDIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02089 "KEGG DRUG" xref: KEGG DRUG:129-74-8 "CAS Registry Number" xref: DrugBank:DB00913 "DrugBank" xref: Reaxys:3797267 "Reaxys Registry Number" xref: ChemIDplus:129-74-8 "CAS Registry Number" is_a: CHEBI:36807 relationship: has_part CHEBI:61207 relationship: has_role CHEBI:35482 [Term] id: CHEBI:35340 name: methamphetamine hydrochloride def: "A hydrochloride having methamphetamine as the base component." [] synonym: "methamphetamine hydrochloride" EXACT [ChemIDplus:] synonym: "d-methaphetamine hydrochloride" RELATED [ChemIDplus:] synonym: "(+)-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "methamphetamine hydrogen chloride" RELATED [ChEBI:] synonym: "(2S)-N-methyl-1-phenylpropan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-methamphetamine hydrochloride" RELATED [ChEBI:] synonym: "(S)-(+)-methamphetamine hydrochloride" RELATED [ChEBI:] synonym: "methamphetaminium chloride" RELATED [ChemIDplus:] synonym: "C10H16ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN[C@@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWXDDNPPQUTEOV-FVGYRXGTSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-57-0 "CAS Registry Number" xref: Reaxys:5125268 "Reaxys Registry Number" xref: Beilstein:5125268 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:6809 is_a: CHEBI:36807 [Term] id: CHEBI:28786 name: paraquat dichloride alt_id: CHEBI:25856 alt_id: CHEBI:6861 def: "An organic chloride salt that has formula C12H14N2.2Cl." [] synonym: "1,1'-Dimethyl-4,4'-dipyridylium dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [ChemIDplus:] synonym: "4,4'-Dimethyldipyridyl dichloride" RELATED [ChemIDplus:] synonym: "Methyl viologen dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Dimethyl-4,4'-bipyridylium dichloride" RELATED [ChEBI:] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride" EXACT IUPAC_NAME [IUPAC:] 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)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FIKAKWIAUPDISJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1910-42-5 "CAS Registry Number" xref: KEGG COMPOUND:1910-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C00225 "KEGG COMPOUND" relationship: has_role CHEBI:24527 relationship: has_part CHEBI:34905 is_a: CHEBI:36094 relationship: has_role CHEBI:26088 [Term] id: CHEBI:38696 name: anthocyanidin chloride synonym: "anthocyanidin chlorides" RELATED [ChEBI:] is_a: CHEBI:38695 is_a: CHEBI:36094 [Term] id: CHEBI:37648 name: luteolinidin chloride def: "An anthocyanidin chloride that has formula C15H11ClO5." [] synonym: "2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5.ClH/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);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMAGHFOHXGFQRZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3922944 "Beilstein Registry Number" xref: ChemIDplus:1154-78-5 "CAS Registry Number" relationship: has_part CHEBI:6584 is_a: CHEBI:38696 [Term] id: CHEBI:28510 name: pelargonidin chloride alt_id: CHEBI:7950 def: "An anthocyanidin chloride that has formula C15H11ClO5." [] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Pelargonidin chloride" EXACT [KEGG COMPOUND:] synonym: "Pelargonidol chloride" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin" RELATED [KEGG COMPOUND:] synonym: "3,4',5,7-Tetrahydroxyflavylium chloride" RELATED [KEGG COMPOUND:] synonym: "3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride" RELATED [KEGG COMPOUND:] synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O5.ClH/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);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPVZJXMTXCOTJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:134-04-3 "CAS Registry Number" xref: Beilstein:3922945 "Beilstein Registry Number" xref: KEGG COMPOUND:C05904 "KEGG COMPOUND" xref: KEGG COMPOUND:134-04-3 "CAS Registry Number" relationship: has_part CHEBI:25863 is_a: CHEBI:38696 [Term] id: CHEBI:38698 name: anthocyanin chlorides is_a: CHEBI:38697 relationship: has_functional_parent CHEBI:38696 [Term] id: CHEBI:37664 name: cyanidin 3-O-beta-D-galactoside chloride def: "An anthocyanin chloride that has formula C21H21ClO11." [] synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21ClO11" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11.ClH/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);1H/t16-,17+,18+,19-,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTMNONATNXDQJF-QSLGVYCOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27661-36-5 "CAS Registry Number" relationship: has_part CHEBI:27475 is_a: CHEBI:38698 [Term] id: CHEBI:36122 name: pelargonidin 3-O-beta-D-glucoside chloride def: "An anthocyanin chloride that has formula C21H21ClO10." [] synonym: "3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21ClO10" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O10.ClH/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);1H/t16-,17-,18+,19-,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAHGSEFWVUVGGL-UBNZBFALSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18466-51-8 "CAS Registry Number" xref: Beilstein:3901091 "Beilstein Registry Number" relationship: has_part CHEBI:31967 is_a: CHEBI:38698 [Term] id: CHEBI:38021 name: cyanin chloride def: "An anthocyanin chloride that has formula C27H31ClO16." [] synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside chloride" RELATED [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H31ClO16" RELATED FORMULA [ChEBI:] synonym: "[Cl-].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-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H30O16.ClH/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);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDVZZZBBPRFPDG-DHJOXOLYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2611-67-8 "CAS Registry Number" xref: Beilstein:3893276 "Beilstein Registry Number" relationship: has_part CHEBI:3978 is_a: CHEBI:38698 [Term] id: CHEBI:16726 name: cyanidin 3-O-rutinoside chloride alt_id: CHEBI:23431 alt_id: CHEBI:14039 alt_id: CHEBI:3976 def: "An anthocyanin chloride that has formula C27H33ClO15." [] 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: "Keracyanin" RELATED [KEGG COMPOUND:] synonym: "Prunicyanin" RELATED [ChemIDplus:] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [KEGG COMPOUND:] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [ChemIDplus:] synonym: "Sambucin" RELATED [ChemIDplus:] synonym: "Antirrhinin" 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-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZHXBNWNZIHIX-XYGAWYNKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18719-76-1 "CAS Registry Number" xref: ChemIDplus:18719-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C04491 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:38698 relationship: has_part CHEBI:28064 is_a: CHEBI:26587 [Term] id: CHEBI:38701 name: delphinidin chloride is_a: CHEBI:38696 relationship: has_part CHEBI:28436 [Term] id: CHEBI:6872 name: methylene blue def: "An organic chloride salt that has formula C16H18N3S.Cl." [] synonym: "Methylene blue" EXACT [KEGG COMPOUND:] synonym: "Basic Blue 9" RELATED [ChemIDplus:] synonym: "cloruro de metiltioninio" RELATED INN [ChemIDplus:] synonym: "methylthioninium chloride" RELATED [ChemIDplus:] synonym: "Methylenblau" RELATED [ChemIDplus:] synonym: "methylthioninii chloridum" RELATED INN [ChemIDplus:] synonym: "chlorure de methylthioninium" RELATED INN [ChemIDplus:] synonym: "azul de metileno" RELATED [ChEBI:] synonym: "Methylene Blue anhydrous" RELATED [ChemIDplus:] synonym: "bleu de methylene" RELATED [ChemIDplus:] synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N3S.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CXKWCBBOMKCUKX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:61-73-4 "CAS Registry Number" xref: ChemIDplus:61-73-4 "CAS Registry Number" xref: Beilstein:3599847 "Beilstein Registry Number" xref: KEGG COMPOUND:C00220 "KEGG COMPOUND" is_a: CHEBI:36094 relationship: has_role CHEBI:38623 relationship: has_part CHEBI:43830 relationship: has_role CHEBI:50407 relationship: has_role CHEBI:51217 [Term] id: CHEBI:9505 name: nitro blue tetrazolium dichloride def: "An organic chloride salt having nitro blue tetrazolium(2+) as the counterion." [] synonym: "3,3'-[3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium] dichloride" RELATED [ChemIDplus:] synonym: "NBT" RELATED [ChemIDplus:] synonym: "p-nitro blue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "Nitroblue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "Nitro blue tetrazolium" RELATED [KEGG COMPOUND:] synonym: "5,5'-diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichloride" RELATED [ChemIDplus:] 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: "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: "Nitro Blue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "C40H30Cl2N10O6" RELATED FORMULA [ChEBI:] synonym: "C40H30N10O6.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCQIDHPKZJSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:298-83-9 "CAS Registry Number" xref: Beilstein:4115923 "Beilstein Registry Number" xref: ChemIDplus:298-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C13503 "KEGG COMPOUND" is_a: CHEBI:36094 relationship: has_part CHEBI:7586 [Term] id: CHEBI:8355 name: pralidoxime chloride def: "A pyridinium salt that has formula C7H9N2OCl." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Protopam" RELATED BRAND_NAME [DrugBank:] synonym: "Pralidoxine chloride" RELATED [ChemIDplus:] synonym: "C7H9N2OCl" RELATED FORMULA [ChEBI:] synonym: "C7H9N2O.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HIGSLXSBYYMVKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51-15-0 "CAS Registry Number" xref: Beilstein:4359128 "Beilstein Registry Number" xref: KEGG DRUG:D00469 "KEGG DRUG" xref: Patent:US3140289 "Patent" xref: Patent:US3155674 "Patent" xref: Patent:US2816113 "Patent" xref: DrugBank:DB00733 "DrugBank" relationship: has_part CHEBI:8354 relationship: has_role CHEBI:50241 relationship: has_role CHEBI:38323 is_a: CHEBI:38188 is_a: CHEBI:36094 [Term] id: CHEBI:50506 name: phentermine hydrochloride def: "An organic chloride salt that has formula C10H15N.HCl." [] synonym: "2-methyl-1-phenylpropan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenyl-t-butylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Adipex-P" RELATED BRAND_NAME [DrugBank:] synonym: "Benzeneethanamine, alpha,alpha-dimethyl, hydrochloride" RELATED [ChemIDplus:] synonym: "1-Phenyl-2-methyl-2-aminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "C10H15N.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C10H16ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C)([NH3+])Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NCAIGTHBQTXTLR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00191 "DrugBank" xref: Beilstein:3912379 "Beilstein Registry Number" xref: KEGG DRUG:D05459 "KEGG DRUG" xref: ChemIDplus:1197-21-3 "CAS Registry Number" relationship: has_part CHEBI:8080 is_a: CHEBI:36094 [Term] id: CHEBI:32735 name: guanidinium chloride def: "An organic chloride salt that has formula CH6ClN3." [] synonym: "guanidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "GuCl" RELATED [ChEBI:] synonym: "CH6ClN3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJJJBBJSCAKJQF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:40356 "Gmelin Registry Number" relationship: has_role CHEBI:50533 relationship: has_part CHEBI:30087 is_a: CHEBI:36094 [Term] id: CHEBI:33601 name: phenosafranine def: "A phenazine that has formula C18H15ClN4." [] synonym: "3,7-diamino-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenosafranine, chloride" RELATED [ChemIDplus:] synonym: "Phenosafranin" RELATED [ChemIDplus:] synonym: "3,7-Diamino-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "C18H15ClN4" RELATED FORMULA [ChemIDplus:] synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SOUHUMACVWVDME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3642082 "Beilstein Registry Number" xref: ChemIDplus:81-93-6 "CAS Registry Number" is_a: CHEBI:36094 is_a: CHEBI:39201 [Term] id: CHEBI:38004 name: 1,1'-diethyl-2,2'-cyanine chloride def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23ClN2." [] 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: "1,1'-diethyl-2,2'-cyanine chloride" EXACT [ChemIDplus:] synonym: "C23H23ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MHQOURYMHSSLDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2402-42-8 "CAS Registry Number" xref: Beilstein:3581586 "Beilstein Registry Number" is_a: CHEBI:38003 is_a: CHEBI:36094 [Term] id: CHEBI:21184 name: Janus Green B chloride def: "An organic chloride salt that has formula C30H31ClN6." [] synonym: "3-(diethylamino)-7-((4-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "Janus Green V" RELATED [ChemIDplus:] synonym: "3-(diethylamino)-7-((p-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Janus Green B" RELATED [ChemIDplus:] synonym: "C30H31ClN6" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\\N=N\\c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXACTDWGHQXLGW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2869-83-2 "CAS Registry Number" xref: Patent:US2882209 "Patent" xref: Beilstein:9748061 "Beilstein Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:51070 [Term] id: CHEBI:48601 name: carnitinamide chloride def: "An organic chloride salt that has formula C7H17N2O2.Cl." [] synonym: "(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] 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" RELATED [IUPAC:] synonym: "Bicarnesine" RELATED [ChemIDplus:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4163618 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" xref: ChemIDplus:461-05-2 "CAS Registry Number" relationship: has_part CHEBI:48604 is_a: CHEBI:36094 [Term] id: CHEBI:48602 name: (R)-carnitinamide chloride def: "A carnitinamide chloride that has formula C7H17N2O2.Cl." [] synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "L-carnitinamide chloride" RELATED [ChEBI:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-FYZOBXCZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5779458 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:48601 relationship: is_enantiomer_of CHEBI:48603 relationship: has_part CHEBI:17159 [Term] id: CHEBI:48603 name: (S)-carnitinamide chloride def: "A carnitinamide chloride that has formula C7H17N2O2.Cl." [] synonym: "(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "D-carnitinamide chloride" RELATED [ChEBI:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)C[C@@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-RGMNGODLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5779459 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:48601 relationship: is_enantiomer_of CHEBI:48602 relationship: has_part CHEBI:50447 [Term] id: CHEBI:9703 name: tridihexethyl chloride def: "An organic chloride salt that has formula C21H36NO.Cl." [] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium chloride" RELATED [ChemIDplus:] synonym: "C21H36NO.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJGONMZLEDGBRM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4310-35-4 "CAS Registry Number" xref: Beilstein:4067320 "Beilstein Registry Number" xref: DrugBank:DB00505 "DrugBank" xref: KEGG DRUG:D00723 "KEGG DRUG" is_a: CHEBI:36094 relationship: has_part CHEBI:9701 [Term] id: CHEBI:52672 name: rhodamine 6G alt_id: CHEBI:49841 alt_id: CHEBI:8829 def: "A rhodamine 6G(1+) that has formula C28H31ClN2O3." [] synonym: "Rhodamine 6G" EXACT [KEGG COMPOUND:] synonym: "9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Basic Red 1" RELATED [ChEBI:] synonym: "9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride" RELATED [ChemIDplus:] synonym: "2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoic acid, ethyl ester, monohydrochloride" RELATED [ChemIDplus:] synonym: "R6G" RELATED [ChEBI:] synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:] synonym: "C28H31N2O3.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFKVYXCRNATCOO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:989-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C11177 "KEGG COMPOUND" xref: Beilstein:3900071 "Beilstein Registry Number" is_a: CHEBI:52895 is_a: CHEBI:36094 is_a: CHEBI:37929 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52652 name: 6-carboxyrhodamine 6G def: "A rhodamine 6G compound having a carboxy substituent in the 6-position." [] synonym: "9-[5-carboxy-2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "6-CR 6G" RELATED [ChEBI:] synonym: "C29H31ClN2O5" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3cc(ccc3C(=O)OCC)C(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H30N2O5.ClH/c1-6-30-23-14-25-21(11-16(23)4)27(22-12-17(5)24(31-7-2)15-26(22)36-25)20-13-18(28(32)33)9-10-19(20)29(34)35-8-3;/h9-15,30-31H,6-8H2,1-5H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWOLRKMFAJUZGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_functional_parent CHEBI:52672 [Term] id: CHEBI:52131 name: mitoTracker Deep Red 633 def: "A Cy5 dye that has formula C34H36Cl2N2." [] synonym: "1-{4-[(chloromethyl)phenyl]methyl}-3,3-dimethyl-2-[5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3H-indolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-(1-{[4-(chloromethyl)phenyl]methyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1,3,3-trimethyl-3H-indolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H36Cl2N2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(C=C([H])C1=[N+](C)c2ccccc2C1(C)C)=CC([H])=C1N(Cc2ccc(CCl)cc2)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36ClN2.ClH/c1-33(2)27-13-9-11-15-29(27)36(5)31(33)17-7-6-8-18-32-34(3,4)28-14-10-12-16-30(28)37(32)24-26-21-19-25(23-35)20-22-26;/h6-22H,23-24H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRSFLEQGOMAAPU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37989 relationship: has_role CHEBI:51217 is_a: CHEBI:36094 [Term] id: CHEBI:52133 name: mitoTracker Green FM def: "An organic chloride salt that has formula C32H24Cl5N3O." [] synonym: "5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-2-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1H-benzimidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-{5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}prop-1-en-1-yl]-3-methyl-1,3-benzoxazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H24Cl5N3O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H24Cl4N3O.ClH/c1-37-27-5-2-3-6-30(27)40-32(37)8-4-7-31-38(23-13-9-21(19-33)10-14-23)28-17-25(35)26(36)18-29(28)39(31)24-15-11-22(20-34)12-16-24;/h2-18H,19-20H2,1H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFTVAQUNDKGWDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:36094 [Term] id: CHEBI:51988 name: tetrabutylammonium chloride def: "A tetrabutylammonium salt that has formula C16H36ClN." [] synonym: "tetra-N-butylammonium chloride" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-tributyl-1-butanaminium chloride" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-tributylbutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H36ClN" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Cl-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHGXDBSUJJNIRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1112-67-0 "CAS Registry Number" xref: ChemIDplus:1112-67-0 "CAS Registry Number" xref: Beilstein:3571227 "Beilstein Registry Number" xref: Gmelin:10839 "Gmelin Registry Number" is_a: CHEBI:51992 is_a: CHEBI:36094 [Term] id: CHEBI:52155 name: mitoTracker Orange def: "An organic chloride salt that has formula C24H24Cl2N2O." [] synonym: "9-[4-(chloromethyl)phenyl]-3,6-bis(dimethylamino)-Xanthylium chloride" RELATED [ChEBI:] synonym: "Chloromethyltetramethylrosamine" RELATED [ChEBI:] synonym: "N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CMTMRos" RELATED [ChEBI:] synonym: "C24H24Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24ClN2O.ClH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZTMEYOUQQFBJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:9494 [Term] id: CHEBI:52156 name: mitoTracker Red def: "An organic heteroheptacyclic compound that has formula C32H32Cl2N2O." [] synonym: "CMXRos" RELATED [ChEBI:] synonym: "chloromethyl-X-rosamine" RELATED [ChEBI:] synonym: "MTRed" RELATED [ChEBI:] synonym: "9-[4-(chloromethyl)phenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H32Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H32ClN2O.ClH/c33-19-20-9-11-21(12-10-20)28-26-17-22-5-1-13-34-15-3-7-24(29(22)34)31(26)36-32-25-8-4-16-35-14-2-6-23(30(25)35)18-27(28)32;/h9-12,17-18H,1-8,13-16,19H2;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKEOZQLIVHGQLJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:52157 [Term] id: CHEBI:52163 name: nile blue dye def: "An organic chloride salt that has formula C20H20ClN3O." [] synonym: "Cresyl Fast Violet" RELATED [ChemIDplus:] synonym: "Nile Blue chloride" RELATED [ChemIDplus:] synonym: "Benzo(a)phenazoxonium, 5-amino-9-(diethylamino)-,chloride" RELATED [ChemIDplus:] synonym: "Cresol Fast Violet" RELATED [ChemIDplus:] synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20ClN3O" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJCPMUIIBDVFDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2381-85-3 "CAS Registry Number" xref: Beilstein:3923952 "Beilstein Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52168 [Term] id: CHEBI:52252 name: QSY21 succinimidyl ester def: "An organic chloride salt that has formula C45H39ClN4O7S." [] synonym: "QSY 21" RELATED [ChEBI:] synonym: "2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H39ClN4O7S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H39N4O7S.ClH/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47;/h1-16,23-24,29H,17-22,25-28H2;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTVVRWVOXZSVBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52889 [Term] id: CHEBI:52256 name: QSY7 succinimidyl ester def: "An organic chloride salt that has formula C43H39ClN4O7S." [] synonym: "QSY 7" RELATED [ChEBI:] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H39ClN4O7S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H39N4O7S.ClH/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49;/h3-20,27-29H,21-26H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDJDTKYGKHEMFF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11392862 "Beilstein Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52890 is_a: CHEBI:37929 [Term] id: CHEBI:52259 name: QSY9 succinimidyl ester def: "An organic chloride salt that has formula C43H39ClN4O13S3." [] synonym: "QSY 9" RELATED [ChEBI:] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H39ClN4O13S3" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].CN(c1ccc(cc1)S([O-])(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H38N4O13S3.ClH/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49;/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAOKYIAFAJVBKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52891 is_a: CHEBI:37929 [Term] id: CHEBI:52281 name: tetramethylrhodamine chloride def: "An organic chloride salt that has formula C24H23ClN2O3." [] synonym: "9-(2-carboxyphenyl)-3,6-bis(dimethylamino)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(dimethylamino)-,chloride" RELATED [ChemIDplus:] synonym: "C24H23ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22N2O3.ClH/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;/h5-14H,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WGTODYJZXSJIAG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70281-37-7 "CAS Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52282 [Term] id: CHEBI:52295 name: thionine def: "An organic chloride salt that has formula C12H10ClN3S." [] synonym: "Cyanine" RELATED [ChemIDplus:] synonym: "Thionin" RELATED [ChemIDplus:] synonym: "Katalysin" RELATED [ChemIDplus:] synonym: "Lauth's Violet" RELATED [ChemIDplus:] synonym: "Lauthsches violett" RELATED [ChemIDplus:] synonym: "C12H10ClN3S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANRHNWWPFJCPAZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3921370 "Beilstein Registry Number" xref: ChemIDplus:581-64-6 "CAS Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:52926 [Term] id: CHEBI:52315 name: rhodamine 110 def: "An organic chloride salt that has formula C20H15ClN2O3." [] synonym: "3,6-diamino-9-(2-carboxyphenyl)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Rh110" RELATED [ChEBI:] synonym: "C20H15ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14N2O3.ClH/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;/h1-10H,21-22H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYIOYATURDILJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13558-31-1 "CAS Registry Number" xref: Beilstein:4631860 "Beilstein Registry Number" is_a: CHEBI:36094 is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52893 [Term] id: CHEBI:52336 name: tetramethylrhodamine thiocyanate def: "An organic chloride salt that has formula C25H22ClN3O3S." [] synonym: "Rhodamine tetramethylisothiocyanate" RELATED [ChemIDplus:] synonym: "TRITC" RELATED [ChemIDplus:] synonym: "9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22ClN3O3S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H21N3O3S.ClH/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30;/h5-13H,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGVWCANSWKRBCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4158-89-8 "CAS Registry Number" is_a: CHEBI:36094 relationship: has_functional_parent CHEBI:52315 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52933 [Term] id: CHEBI:8828 name: rhodamine 123 def: "An organic chloride salt that has formula C21H17ClN2O3." [] synonym: "Rhodamine 123" EXACT [KEGG COMPOUND:] synonym: "6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "rhodamine 110 methyl ester" RELATED [ChEBI:] synonym: "RH 123" RELATED [ChemIDplus:] synonym: "C21H17ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11,22H,23H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYFATKRONKHHQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6030951 "Beilstein Registry Number" xref: ChemIDplus:62669-70-9 "CAS Registry Number" xref: KEGG COMPOUND:C11190 "KEGG COMPOUND" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52894 [Term] id: CHEBI:52334 name: rhodamine B def: "An organic chloride salt that has formula C28H31ClN2O3." [] synonym: "Brilliant Pink B" RELATED [ChemIDplus:] synonym: "Acid Brilliant Pink B" RELATED [ChemIDplus:] synonym: "Basonyl Red 545" RELATED [ChemIDplus:] synonym: "Calcozine Red BX" RELATED [ChemIDplus:] synonym: "Basic Rose Extract" RELATED [ChemIDplus:] synonym: "Basic Rose Red" RELATED [ChemIDplus:] synonym: "Basic Violet 10" RELATED [ChemIDplus:] synonym: "Tetraethylrhodamine" RELATED [ChemIDplus:] synonym: "Symulex Magenta F" RELATED [ChemIDplus:] synonym: "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Violet zasadita 10" RELATED [ChemIDplus:] synonym: "Rheonine B" RELATED [ChemIDplus:] synonym: "Edicol Suppa Rose BS" RELATED [ChemIDplus:] synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYWVYCXTNDRMGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81-88-9 "CAS Registry Number" is_a: CHEBI:36094 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52896 [Term] id: CHEBI:52358 name: tris(2,2'-bipyridine)ruthenium(II) dichloride def: "A ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units." [] synonym: "Tris(2,2'-bipyridine)ruthenium(II) dichloride" EXACT [ChEBI:] synonym: "tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H24Cl2N6Ru" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C10H8N2.2ClH.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h3*1-8H;2*1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SJFYGUKHUNLZTK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14323-06-9 "CAS Registry Number" is_a: CHEBI:36094 is_a: CHEBI:35733 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:30351 relationship: has_part CHEBI:52931 [Term] id: CHEBI:52359 name: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) chloride def: "A ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 4,4'-diphenyl-2,2'-bipyridine units." [] synonym: "tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H48Cl2N6Ru" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C22H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUWJKDRIQIISF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35733 is_a: CHEBI:36094 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52932 [Term] id: CHEBI:52723 name: tris(1,10-phenanthroline)ruthenium(II) dichloride dihydrate def: "The dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt." [] synonym: "tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+) dichloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H28Cl2N6O2Ru" RELATED FORMULA [ChEBI:] synonym: "O.O.[Cl-].[Cl-].C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3C12H8N2.2ClH.2H2O.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;/h3*1-8H;2*1H;2*1H2;/q;;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRAOQAUYBAGBEE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_part CHEBI:36409 relationship: has_role CHEBI:51217 is_a: CHEBI:36094 is_a: CHEBI:35505 [Term] id: CHEBI:53355 name: poly(diallyldimethylammonium chloride) macromolecule def: "A macromolecule composed of repeating N,N-dimethyl-N-propylpropan-1-aminium chloride units." [] synonym: "PDADMA" RELATED [SUBMITTER:] synonym: "2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer" RELATED [ChemIDplus:] synonym: "poly(N-allyl-N,N-dimethylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(diallyldimethylammonium chloride)" RELATED [ChEBI:] synonym: "PDADMAC" RELATED [SUBMITTER:] synonym: "polydiallyldimethylammonium chloride" RELATED [SUBMITTER:] synonym: "PDDA" RELATED [SUBMITTER:] synonym: "PDAC" RELATED [SUBMITTER:] synonym: "Polydiallydimethylammonium chloride" RELATED [ChemIDplus:] synonym: "(C8H18ClN)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8828429 "Beilstein Registry Number" xref: ChemIDplus:28301-34-0 "CAS Registry Number" xref: Beilstein:10788913 "Beilstein Registry Number" is_a: CHEBI:37997 is_a: CHEBI:35273 is_a: CHEBI:36094 [Term] id: CHEBI:60595 name: poly(diallyldimethylammonium chloride) polymer def: "A homopolymer, composed of poly(diallyldimethylammonium chloride) macromolecules." [] synonym: "polydiallyldimethylammonium chloride" RELATED [ChEBI:] synonym: "poly(diallyldimethylammonium chloride)" RELATED [ChEBI:] synonym: "PDAC" RELATED [ChEBI:] synonym: "PDADMA" RELATED [ChEBI:] synonym: "PDADMAC" RELATED [ChEBI:] synonym: "2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer" RELATED [ChEBI:] synonym: "PDDA" RELATED [ChEBI:] synonym: "Polydiallydimethylammonium chloride" RELATED [ChEBI:] is_a: CHEBI:60029 relationship: has_part CHEBI:53355 [Term] id: CHEBI:53581 name: cetyltrimethylammonium chloride def: "The chloride salt of cetyltrimethylammonium" [] synonym: "Arquad 16-50" RELATED [ChemIDplus:] synonym: "Trimethylcetylammonium chloride" RELATED [ChemIDplus:] synonym: "Cetyl trimethyl ammonium chloride" RELATED [ChemIDplus:] synonym: "cetyl(trimethyl)ammonium chloride" RELATED [ChEBI:] synonym: "Trimethylhexadecylammonium chloride" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-hexadecanaminium chloride" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylhexadecan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cetrimonium chloride" RELATED [ChemIDplus:] synonym: "hexadecyl(trimethyl)ammonium chloride" RELATED [ChEBI:] synonym: "Palmityltrimethylammonium chloride" RELATED [ChemIDplus:] synonym: "C19H42ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H42N.ClH/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:] synonym: "InChIKey=WOWHHFRSBJGXCM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112-02-7 "CAS Registry Number" xref: Beilstein:3657974 "Beilstein Registry Number" xref: CiteXplore:7526642 "PubMed citation" is_a: CHEBI:35273 is_a: CHEBI:36094 relationship: has_part CHEBI:39561 [Term] id: CHEBI:3020 name: benzalkonium chloride def: "A class of quaternary ammonium chloride salts in which the nitrogen is substituted by a benzyl group, two methyl groups and an even-numbered alkyl chain." [] synonym: "cloruro de benzalconio" RELATED INN [ChemIDplus:] synonym: "benzalkonium chlorides" RELATED [ChEBI:] synonym: "Alkyl dimethylbenzyl ammonium chloride" RELATED [ChemIDplus:] synonym: "benzalkonii chloridum" RELATED INN [ChemIDplus:] synonym: "chlorure de benzalkonium" RELATED INN [ChemIDplus:] synonym: "Alkyldimethylbenzylammonium chloride" RELATED [ChemIDplus:] synonym: "Alkylbenzyldimethylammonium chloride" RELATED [ChemIDplus:] synonym: "ADBAC" RELATED [ChEBI:] synonym: "Benzalkonium chloride" EXACT [KEGG COMPOUND:] synonym: "Alkyldimethyl(phenylmethyl)quaternary ammonium chlorides" RELATED [ChemIDplus:] synonym: "benzalkonium chloride" RELATED INN [KEGG DRUG:] synonym: "C9H13NR.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].C[N+](C)([*])Cc1ccccc1" RELATED SMILES [ChEBI:] xref: CiteXplore:7526642 "PubMed citation" xref: KEGG DRUG:D00857 "KEGG DRUG" xref: KEGG COMPOUND:C08037 "KEGG COMPOUND" xref: ChemIDplus:8001-54-5 "CAS Registry Number" is_a: CHEBI:35273 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:48219 relationship: has_role CHEBI:35195 is_a: CHEBI:36094 [Term] id: CHEBI:2628 name: ambenonium chloride def: "A symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens." [] synonym: "ambenonium chloride" RELATED INN [KEGG DRUG:] synonym: "ambenonii chloridum" RELATED INN [ChemIDplus:] synonym: "Ambenonium dichloride" RELATED [ChemIDplus:] synonym: "(Oxalylbis(iminoethylene))bis((o-chlorobenzyl)diethylammonium) dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Bis(2-diethylaminoethyl)oxamide bis(2-chlorobenzyl chloride)" RELATED [ChemIDplus:] synonym: "Chlorure d'ambenonium" RELATED INN [ChemIDplus:] synonym: "Cloruro de ambenonio" RELATED INN [ChemIDplus:] synonym: "Ambestigmin chloride" RELATED [ChemIDplus:] synonym: "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42Cl4N4O2" RELATED FORMULA [ChEBI:] synonym: "C28H42Cl2N4O2.2Cl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXUUXWKFVDVHIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01001 "KEGG DRUG" xref: Patent:DE1024517 "Patent" xref: ChemIDplus:115-79-7 "CAS Registry Number" xref: DrugBank:DB01122 "DrugBank" xref: Beilstein:7563564 "Beilstein Registry Number" is_a: CHEBI:35273 is_a: CHEBI:36094 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:35942 [Term] id: CHEBI:383703 name: 3,6-diamino-10-methylacridinium chloride def: "The 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine." [] synonym: "3,6-diamino-10-methylacridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14ClN3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKAJSJJFBSOMGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86-40-8 "CAS Registry Number" xref: ChEMBL:383703 "ChEMBL COMPOUND" xref: Reaxys:3579028 "Reaxys Registry Number" xref: ChEMBL:6737429 "PubMed citation" is_a: CHEBI:36094 relationship: has_part CHEBI:60585 [Term] id: CHEBI:60604 name: rhodamine B isothiocyanate def: "A xanthene dye with excitation wavelength of 544 nm and emission wavelength of 576 nm. Exists as an inseparable mixture of 5- and 6-isocyanate isomers." [] synonym: "Rhodamine isothiocyanate" RELATED [ChemIDplus:] synonym: "RITC" RELATED [ChEBI:] xref: ChemIDplus:36877-69-7 "CAS Registry Number" xref: CiteXplore:20371259 "PubMed citation" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:36094 is_a: CHEBI:52221 [Term] id: CHEBI:60608 name: rhodamine B 5-isothiocyanate def: "The 5-isomer of rhodamine B isothiocyanate." [] synonym: "N-[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "RITC" RELATED [ChEBI:] synonym: "rhodamine B isothiocyanate 5-isomer" RELATED [ChEBI:] synonym: "C29H30ClN3O3S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)22-12-9-19(30-18-36)15-25(22)29(33)34;/h9-17H,5-8H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YVSWPCCVTYEEHG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:36877-69-7 "CAS Registry Number" xref: Beilstein:10753432 "Beilstein Registry Number" xref: CiteXplore:20371259 "PubMed citation" is_a: CHEBI:60604 relationship: has_role CHEBI:51217 [Term] id: CHEBI:60609 name: rhodamine B 6-isothiocyanate def: "The 6-isomer of rhodamine B isothiocyanate." [] synonym: "rhodamine B isothiocyanate 6-isomer" RELATED [ChEBI:] synonym: "RITC" RELATED [ChEBI:] synonym: "N-[9-(2-carboxy-5-isothiocyanatophenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H30N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H29N3O3S/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)25-15-19(30-18-36)9-12-22(25)29(33)34/h9-17H,5-8H2,1-4H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVJBELCJSGWQNV-UHFFFAOYSA-O" RELATED InChIKey [ChEBI:] xref: CiteXplore:20371259 "PubMed citation" is_a: CHEBI:60604 relationship: has_role CHEBI:51217 [Term] id: CHEBI:34845 name: metipranolol hydrochloride synonym: "[Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLWNYSZZZWQCKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:39456 [Term] id: CHEBI:61040 name: phosphorylcholine chloride def: "An organic chloride salt comprising a choline phosphate cation and chloride anion." [] synonym: "choline phosphate chloride" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyl-2-(phosphonooxy)ethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethyl(2-(phosphonooxy)ethyl)ammonium chloride" RELATED [ChemIDplus:] synonym: "phosphocholine chloride" RELATED [ChEBI:] synonym: "[2-(phosphonooxy)ethyl]trimethylammonium chloride" RELATED [ChEBI:] synonym: "PC-Cl" RELATED [ChEBI:] synonym: "C5H15ClNO4P" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYJNAPOPMIJKJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:3743805 "Reaxys Registry Number" xref: ChemIDplus:107-73-3 "CAS Registry Number" xref: CiteXplore:846320 "PubMed citation" xref: CiteXplore:10862788 "PubMed citation" is_a: CHEBI:36094 relationship: has_part CHEBI:18132 relationship: has_part CHEBI:17996 [Term] id: CHEBI:61340 name: 1-hexyl-3-methylimidazolium chloride def: "An organic chloride salt in which the cationic component is 1-hexyl-3-methylimidazolium." [] synonym: "1-hexyl-3-methyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19N2.ClH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKRASMXHSQKLHA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8356525 "Reaxys Registry Number" is_a: CHEBI:36094 relationship: has_part CHEBI:61337 [Term] id: CHEBI:61342 name: 3-methyl-1-octylimidazolium chloride def: "An organic chloride salt in which the cationic component is 3-methyl-1-octylimidazolium." [] synonym: "3-methyl-1-octyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-octyl-3-methylimidazolium chloride" RELATED [ChEBI:] synonym: "C12H23ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXFBEEDAZHXDHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8361713 "Reaxys Registry Number" is_a: CHEBI:36094 relationship: has_part CHEBI:61341 [Term] id: CHEBI:61348 name: 1-decyl-3-methylimidazolium chloride def: "An organic chloride salt in which the cationic component is 1-decyl-3-methylimidazolium." [] synonym: "[C10mim][Cl]" RELATED [ChEBI:] synonym: "1-decyl-3-methyl-1H-imidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H27N2.ClH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTZVLLVRJHAJJF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:8365969 "Reaxys Registry Number" is_a: CHEBI:36094 relationship: has_part CHEBI:61347 [Term] id: CHEBI:31185 name: alcuronium chloride alt_id: CHEBI:296356 def: "Chloride salt of alcuronium." [] synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Didemethyl-4,4'-di-2-propenyltoxiferine I dichloride" RELATED [ChemIDplus:] synonym: "Diallylnortoxiferine dichloride" RELATED [ChemIDplus:] synonym: "Alcuronium dichloride" RELATED [ChemIDplus:] synonym: "alcuronii chloridum" RELATED INN [ChemIDplus:] synonym: "alcuronium chloride" RELATED INN [KEGG DRUG:] synonym: "chlorure d'alcuronium" RELATED INN [ChemIDplus:] synonym: "cloruro de alcuronic" RELATED INN [ChemIDplus:] synonym: "Alloferin" RELATED [ChemIDplus:] synonym: "N,N'-Diallylnortoxiferinium dichloride" RELATED [ChemIDplus:] synonym: "C44H50N4O2.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C44H50Cl2N4O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPYGBGOXCJJJGC-GKLGUMFISA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01215 "KEGG DRUG" is_a: CHEBI:23114 relationship: has_part CHEBI:55313 [Term] id: CHEBI:133341 name: choline chloride def: "A quaternary ammonium salt with choline cation and chloride anion." [] synonym: "Choline hydrochloride" RELATED [ChemIDplus:] synonym: "(2-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "(beta-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "Cloruro de colina" RELATED INN [ChemIDplus:] synonym: "Cholini chloridum" RELATED INN [ChemIDplus:] synonym: "Trimethyl(2-hydroxyethyl)ammonium chloride" RELATED [ChemIDplus:] synonym: "choline chloride" RELATED INN [ChEBI:] synonym: "Cholinium chloride" RELATED [ChemIDplus:] synonym: "Hepacholine" RELATED [ChemIDplus:] synonym: "Chlorure de choline" RELATED INN [ChemIDplus:] synonym: "2-Hydroxy-N,N,N,-trimethylethanaminium chloride" RELATED [ChemIDplus:] synonym: "Choline chlorhydrate" RELATED [ChemIDplus:] synonym: "2-hydroxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilineurin chloride" RELATED [ChemIDplus:] synonym: "Paresan" RELATED [ChemIDplus:] synonym: "Biocolina" RELATED [ChemIDplus:] synonym: "Biocoline" RELATED [ChemIDplus:] synonym: "Lipotril" RELATED [ChemIDplus:] synonym: "Chloride de choline" RELATED [ChemIDplus:] synonym: "Luridin chloride" RELATED [ChemIDplus:] synonym: "C5H14ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGMZJAMFUVOLNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:133341 "ChEMBL COMPOUND" xref: NIST Chemistry WebBook:67-48-1 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChemIDplus:67-48-1 "CAS Registry Number" xref: Beilstein:3563126 "Beilstein Registry Number" is_a: CHEBI:23114 relationship: has_part CHEBI:15354 is_a: CHEBI:35273 [Term] id: CHEBI:3085 name: bethanechol chloride def: "The chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention." [] synonym: "(2-hydroxypropyl)trimethylammonium chloride carbamate" RELATED [ChemIDplus:] synonym: "trimethyl(2-carbamoyloxypropyl)ammonium chloride" RELATED [ChemIDplus:] synonym: "2-carbamoyloxypropyltrimethylammonium chloride" RELATED [ChemIDplus:] synonym: "2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChemIDplus:] synonym: "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC(C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXRMYXBSBOVVBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01019 "DrugBank" xref: Beilstein:3731819 "Beilstein Registry Number" xref: Patent:US1894162 "Patent" xref: Patent:US2322375 "Patent" xref: ChemIDplus:590-63-6 "CAS Registry Number" xref: KEGG DRUG:D01000 "KEGG DRUG" is_a: CHEBI:23003 is_a: CHEBI:35273 relationship: has_part CHEBI:3084 relationship: has_role CHEBI:38325 is_a: CHEBI:23114 [Term] id: CHEBI:59262 name: (R)-bethanechol chloride def: "The (R)-enantiomer of bethanechol chloride." [] synonym: "(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(R)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChEBI:] synonym: "(R)-(-)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(-)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXRMYXBSBOVVBH-FYZOBXCZSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3085 relationship: is_enantiomer_of CHEBI:59263 [Term] id: CHEBI:59263 name: (S)-bethanechol chloride def: "The (S)-enantiomer of bethanechol chloride." [] synonym: "(S)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(S)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChEBI:] synonym: "(S)-(+)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(+)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXRMYXBSBOVVBH-RGMNGODLSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3085 relationship: is_enantiomer_of CHEBI:59262 [Term] id: CHEBI:4707 name: doxacurium chloride def: "The dichloride salt of doxacurium. It is a mixture of the (1R,2S,1'S,2'R), (1R,2S,1'R,2'S) and (1S,2R,1'S,2'R) stereoisomers (a meso isomer and two enantiomers, respectively) of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride, all of which are in a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. A competitive neuromuscular blocker, it is used to provide muscle relaxation in general anaesthesia and to facilitate mechanical ventilation in patients in intensive care." [] synonym: "chlorure de doxacurium" RELATED INN [ChemIDplus:] synonym: "cloruro de doxacurio" RELATED INN [ChemIDplus:] synonym: "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1), mixture with (+-)-(1R*,2S*;1R*,2S*)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChemIDplus:] synonym: "doxacurii chloridum" RELATED INN [ChemIDplus:] synonym: "doxacurium chloride" RELATED INN [ChemIDplus:] synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:] xref: DrugBank:DB01334 "DrugBank" xref: Patent:US4701460 "Patent" xref: ChemIDplus:106819-53-8 "CAS Registry Number" xref: Beilstein:9689361 "Beilstein Registry Number" xref: KEGG DRUG:D00760 "KEGG DRUG" xref: Beilstein:9184298 "Beilstein Registry Number" xref: DrugBank:DB01135 "DrugBank" xref: KEGG DRUG:106819-53-8 "CAS Registry Number" is_a: CHEBI:35273 relationship: has_part CHEBI:4706 is_a: CHEBI:23114 relationship: has_part CHEBI:59819 relationship: has_part CHEBI:59821 relationship: has_part CHEBI:59823 relationship: has_role CHEBI:51371 is_a: CHEBI:51307 [Term] id: CHEBI:59819 name: meso-doxacurium chloride def: "The dichloride salt of meso-doxacurium." [] synonym: "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:] synonym: "(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40+,57-,58+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=APADFLLAXHIMFU-LGIHQUBZSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:35273 is_a: CHEBI:51307 [Term] id: CHEBI:59821 name: (1R,2S,1'R,2'S)-doxacurium chloride def: "The dichloride salt of (1R,2S,1'R,2'S)-doxacurium." [] synonym: "(1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:] synonym: "(1R,2S,1'R,2'S)-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APADFLLAXHIMFU-QLLVEZNJSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:35273 relationship: is_enantiomer_of CHEBI:59823 is_a: CHEBI:51307 [Term] id: CHEBI:59823 name: (1S,2R,1'S,2'R)-doxacurium chloride def: "The dichloride salt of (1S,2R,1'S,2'R)-doxacurium." [] synonym: "(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)" RELATED [ChEBI:] synonym: "C56H78Cl2N2O16" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APADFLLAXHIMFU-MSZODMFZSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:35273 relationship: is_enantiomer_of CHEBI:59821 is_a: CHEBI:51307 [Term] id: CHEBI:4759 name: edrophonium chloride alt_id: CHEBI:267875 def: "The chloride salt of edrophonium. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals." [] synonym: "N-ethyl-3-hydroxy-N,N-dimethylanilinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorure d'edrophonium" RELATED INN [ChemIDplus:] synonym: "ethyl(m-hydroxyphenyl)dimethylammonium chloride" RELATED [ChemIDplus:] synonym: "edrophonium chloride" RELATED INN [ChemIDplus:] synonym: "cloruro de edrofonio" RELATED INN [ChemIDplus:] synonym: "edrophonii chloridum" RELATED INN [ChemIDplus:] synonym: "N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium chloride" RELATED [ChEBI:] synonym: "(3-hydroxyphenyl)dimethylethylammonium chloride" RELATED [ChEBI:] synonym: "3-hydroxy-N,N-dimethyl-N-ethylanilinium chloride" RELATED [ChEBI:] synonym: "EDROPHONIUM CHLORIDE" EXACT [ChEMBL:] synonym: "C10H16ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CC[N+](C)(C)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BXKDSDJJOVIHMX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2647924 "Patent" xref: KEGG DRUG:D00994 "KEGG DRUG" xref: Beilstein:3748734 "Beilstein Registry Number" xref: KEGG DRUG:116-38-1 "CAS Registry Number" xref: ChemIDplus:116-38-1 "CAS Registry Number" xref: NIST Chemistry WebBook:116-38-1 "CAS Registry Number" xref: DrugBank:DB01010 "DrugBank" xref: CiteXplore:7488499 "PubMed citation" is_a: CHEBI:35273 is_a: CHEBI:23114 relationship: has_part CHEBI:251408 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:33295 relationship: has_role CHEBI:50247 [Term] id: CHEBI:553542 name: ipratropium chloride alt_id: CHEBI:569423 def: "The chloride salt of ipratropium." [] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azoniabicyclo[3.2.1]octane chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30NO3.ClH/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+;" RELATED InChI [ChEBI:] synonym: "InChIKey=MQIPRYDNKGFOGV-VVQPYUEFSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:553542 "ChEMBL COMPOUND" is_a: CHEBI:35273 relationship: has_part CHEBI:5956 is_a: CHEBI:23114 [Term] id: CHEBI:61219 name: succinylcholine chloride (anhydrous) alt_id: CHEBI:9312 def: "A chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications." [] synonym: "bis(succinyldichlorocholine)" RELATED [ChemIDplus:] synonym: "chlorure de succinilcoline" RELATED [ChemIDplus:] synonym: "bis(2-dimethylaminoethyl)succinate bis(methochloride)" RELATED [ChemIDplus:] synonym: "cloruro de suxametonio" RELATED INN [ChemIDplus:] synonym: "2-dimethylaminoethyl succinate dimethochloride" RELATED [ChemIDplus:] synonym: "succinylcholine dichloride (anhydrous)" RELATED [ChEBI:] synonym: "Chlorsuccinylcholin" RELATED [ChemIDplus:] synonym: "suxamethonium dichloride" RELATED [ChemIDplus:] synonym: "succinylcholine dichloride" RELATED [ChEBI:] synonym: "succinyldicholine dichloride" RELATED [ChEBI:] synonym: "anhydrous succinylcholine chloride" RELATED [ChEBI:] synonym: "anhydrous succinylcholine dichloride" RELATED [ChEBI:] synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "anhydrous suxamethonium chloride" RELATED [ChEBI:] synonym: "suxamethonium chloride" RELATED INN [KEGG DRUG:] synonym: "anhydrous succinyldicholine dichloride" RELATED [ChEBI:] synonym: "succinyldicholine dichloride (anhydrous)" RELATED [ChEBI:] synonym: "suxamethonii chloridum" RELATED INN [ChemIDplus:] synonym: "(2-hydroxyethyl)trimethylammonium chloride succinate" RELATED [ChemIDplus:] synonym: "suxamethonium chloride (anhydrous)" RELATED [ChEBI:] synonym: "C14H30Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YOEWQQVKRJEPAE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:71-27-2 "CAS Registry Number" xref: KEGG DRUG:D00766 "KEGG DRUG" xref: Reaxys:3922827 "Reaxys Registry Number" xref: DrugBank:DB00202 "DrugBank" is_a: CHEBI:23114 relationship: has_part CHEBI:45652 relationship: has_role CHEBI:51371 [Term] id: CHEBI:61225 name: succinylcholine chloride dihydrate def: "A hydrate that is the dihydrate form of succinylcholine chloride." [] synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) chloride--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "suxamethonium chloride dihydrate" RELATED [ChEBI:] synonym: "suxamethonium chloride 2H2O" RELATED [ChEBI:] synonym: "succinyldicholine dichloride dihydrate" RELATED [ChEBI:] synonym: "succinylcholine dichloride dihydrate" RELATED [ChEBI:] synonym: "succinylcholine chloride 2H2O" RELATED [ChEBI:] synonym: "C14H34Cl2N2O6" RELATED FORMULA [ChEBI:] synonym: "O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFSBEIRFVXGRPR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35505 relationship: has_part CHEBI:61219 relationship: has_role CHEBI:51371 [Term] id: CHEBI:15858 name: bromide alt_id: CHEBI:3178 alt_id: CHEBI:49515 alt_id: CHEBI:13918 def: "A monoatomic bromine that has formula Br." [] synonym: "bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Br(-)" RELATED [IUPAC:] synonym: "bromine anion" RELATED [NIST Chemistry WebBook:] synonym: "bromide" EXACT [UniProt:] synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromide" EXACT [KEGG COMPOUND:] synonym: "Br-" RELATED [KEGG COMPOUND:] synonym: "BROMIDE ION" RELATED [PDBeChem:] synonym: "Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrH/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPELXLSAUQHCOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:24959-67-9 "CAS Registry Number" xref: Beilstein:3587179 "Beilstein Registry Number" xref: Gmelin:14908 "Gmelin Registry Number" xref: ChemIDplus:24959-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C01324 "KEGG COMPOUND" xref: PDBeChem:BR "PDBeChem" is_a: CHEBI:16042 is_a: CHEBI:36896 relationship: is_conjugate_base_of CHEBI:47266 [Term] id: CHEBI:22925 name: bromide salt synonym: "bromides" RELATED [ChEBI:] synonym: "bromide salts" RELATED [ChEBI:] is_a: CHEBI:22928 is_a: CHEBI:33958 relationship: has_part CHEBI:15858 [Term] id: CHEBI:48369 name: organic bromide salt synonym: "organic bromide salts" RELATED [ChEBI:] is_a: CHEBI:22925 is_a: CHEBI:51069 [Term] id: CHEBI:48367 name: hydrobromide def: "Salts formally resulting from the reaction of hydrobromic acid with an organic base." [] synonym: "hydrobromide salt" RELATED [ChEBI:] synonym: "hydrobromide salts" RELATED [ChEBI:] synonym: "hydrobromide" EXACT [ChEBI:] is_a: CHEBI:48369 [Term] id: CHEBI:3724 name: citalopram hydrobromide def: "A hydrobromide that has formula C20H21FN2O.HBr." [] synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile 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-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide" RELATED [IUPAC:] synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile monohydrobromide" RELATED [ChemIDplus:] 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)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WIHMBLDNRMIGDW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00822 "KEGG DRUG" xref: Beilstein:5368282 "Beilstein Registry Number" xref: ChemIDplus:59729-32-7 "CAS Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:35469 relationship: has_part CHEBI:3723 [Term] id: CHEBI:53711 name: hexa-L-lysine monohydrobromide def: "A compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide." [] synonym: "hexalysine hydrobromide" RELATED [ChEBI:] synonym: "poly-L-lysine hydrobromide (PLL6)" RELATED [ChEBI:] synonym: "L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysine hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H74N12O7.HBr" RELATED FORMULA [ChEBI:] synonym: "C36H75BrN12O7" RELATED FORMULA [ChEBI:] synonym: "[H+].[Br-].NCCCC[C@H](N)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)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H74N12O7.BrH/c37-19-7-1-13-25(43)31(49)44-26(14-2-8-20-38)32(50)45-27(15-3-9-21-39)33(51)46-28(16-4-10-22-40)34(52)47-29(17-5-11-23-41)35(53)48-30(36(54)55)18-6-12-24-42;/h25-30H,1-24,37-43H2,(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55);1H/t25-,26-,27-,28-,29-,30-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARHYOLADMXCVQI-FLQHCAAPSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:48367 is_a: CHEBI:53224 [Term] id: CHEBI:59158 name: poly(L-lysine) hydrobromide def: "The hydrobromide salt of poly(L-lysine)." [] synonym: "Poly-L-lysine hydrobromide" RELATED [NIST Chemistry WebBook:] synonym: "L-Lysine, homopolymer, hydrobromide" RELATED [ChemIDplus:] synonym: "PLL49" RELATED [ChEBI:] synonym: "(C6H14N2O2)n.(BrH)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25988-63-0 "CAS Registry Number" xref: NIST Chemistry WebBook:25988-63-0 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:48367 relationship: has_functional_parent CHEBI:53412 [Term] id: CHEBI:31455 name: darifenacin hydrobromide def: "The hydrobromide salt of darifenacin. A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence." [] synonym: "(S)-2-{1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)-3-pyrrolidnyl}-2,2-diphenylacetamide hydrobromide" RELATED [ChemIDplus:] synonym: "darifenacin HBr" RELATED [ChEBI:] synonym: "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Darifenacin hydrobromide" EXACT [KEGG DRUG:] synonym: "C28H31BrN2O2" RELATED FORMULA [ChEBI:] synonym: "Br.[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQAVIASOPREUIT-VQIWEWKSSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01699 "KEGG DRUG" xref: DrugBank:DB00496 "DrugBank" xref: Beilstein:10225902 "Beilstein Registry Number" xref: KEGG DRUG:133099-07-7 "CAS Registry Number" xref: ChemIDplus:133099-07-7 "CAS Registry Number" is_a: CHEBI:48367 relationship: has_part CHEBI:391960 relationship: has_role CHEBI:48876 [Term] id: CHEBI:31601 name: fenoterol hydrobromide def: "The hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction." [] synonym: "fenoterol HBr" RELATED [ChEBI:] synonym: "5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "fenoterol bromide" RELATED [ChemIDplus:] synonym: "phenoterol hydrobromide" RELATED [ChemIDplus:] synonym: "C17H22BrNO4" RELATED FORMULA [ChEBI:] synonym: "Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGZRQMALQBXAIQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01428 "KEGG DRUG" xref: Reaxys:4168199 "Reaxys Registry Number" xref: KEGG DRUG:1944-12-3 "CAS Registry Number" xref: ChemIDplus:1944-12-3 "CAS Registry Number" xref: DrugBank:DB01288 "DrugBank" is_a: CHEBI:48367 relationship: has_part CHEBI:149226 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35524 [Term] id: CHEBI:61176 name: eletriptan hydrobromide def: "A hydrobromide that has formula C22H27BrN2O2S." [] synonym: "5-[2-(phenylsulfonyl)ethyl]-3-[(2R)-pyrrolidin-2-ylmethyl]-1H-indole hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "RELPAX" RELATED BRAND_NAME [ChEBI:] synonym: "(R)-3-((1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole monohydrobromide" RELATED [ChemIDplus:] synonym: "eletriptan monohydrobromide" RELATED [ChEBI:] synonym: "C22H27BrN2O2S" RELATED FORMULA [ChEBI:] synonym: "Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTINOWOSWSPFLJ-FSRHSHDFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01973 "KEGG DRUG" xref: DrugBank:DB00216 "DrugBank" xref: KEGG DRUG:177834-92-3 "CAS Registry Number" xref: ChemIDplus:177834-92-3 "CAS Registry Number" xref: Reaxys:8459649 "Reaxys Registry Number" is_a: CHEBI:48367 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:35475 relationship: has_part CHEBI:61177 [Term] id: CHEBI:61271 name: scopolamine hydrobromide (anhydrous) synonym: "Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4.BrH/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;1H/t11-,12-,13-,14+,15-,16+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTGQALLALWYDJH-MOUKNHLCSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:48367 relationship: has_part CHEBI:61269 relationship: has_role CHEBI:48876 [Term] id: CHEBI:61272 name: scopolamine hydrobromide trihydrate synonym: "O.O.O.Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO4.BrH.3H2O/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;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LACQPOBCQQPVIT-SEYKEWMNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35505 relationship: has_part CHEBI:61271 relationship: has_role CHEBI:50513 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:60807 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:50919 [Term] id: CHEBI:4883 name: ethidium bromide def: "An organic bromide salt that has formula C21H20BrN3." [] synonym: "Homidium bromide" RELATED [KEGG COMPOUND:] synonym: "Dromilac" RELATED [ChemIDplus:] synonym: "Ethidium bromide" EXACT [KEGG COMPOUND:] synonym: "EtBr" RELATED [ChEBI:] synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-diamino-10-ethyl-9-phenylphenanthridinium bromide" RELATED [ChemIDplus:] synonym: "2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide" RELATED [ChemIDplus:] synonym: "C21H20BrN3" RELATED FORMULA [ChEBI:] synonym: "C21H20N3.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMMJGEGLRURXTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3642536 "Beilstein Registry Number" xref: KEGG COMPOUND:1239-45-8 "CAS Registry Number" xref: ChemIDplus:1239-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C11161 "KEGG COMPOUND" relationship: has_part CHEBI:42478 relationship: has_role CHEBI:36335 is_a: CHEBI:48369 [Term] id: CHEBI:38005 name: 1,1'-diethyl-2,2'-cyanine bromide def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23BrN2." [] 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)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SIYJHYMECSCDCR-UHFFFAOYSA-M" RELATED InChIKey [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: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 def: "A pyridinium salt that has formula C14H19N4O.Br." [] 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-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:] synonym: "C14H19N4O.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=GUWSQVZFXHIGLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04905 "KEGG COMPOUND" is_a: CHEBI:38188 is_a: CHEBI:38338 is_a: CHEBI:48369 [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 def: "A pyridinium salt that has formula C14H18N3O2.Br." [] 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: "C14H18N3O2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=BLLOMHPIZIGHBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04908 "KEGG COMPOUND" is_a: CHEBI:38188 is_a: CHEBI:38340 is_a: CHEBI:48369 relationship: has_part CHEBI:57975 [Term] id: CHEBI:46659 name: ipratropium bromide def: "The anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma." [] synonym: "Ipratropiumbromid" RELATED [ChemIDplus:] synonym: "N-isopropylnoratropinium bromomethylate" RELATED [ChemIDplus:] synonym: "ipratropium bromide (anhydrous)" RELATED [ChEBI:] synonym: "3alpha-hydroxy-8-isopropyl-1alphaH,5alphaH-tropanium bromide (+-)-tropate" RELATED [ChEBI:] synonym: "ipratropium bromide anhydrous" RELATED [ChemIDplus:] synonym: "bromuro de ipratropio" RELATED INN [ChemIDplus:] synonym: "ipratropium bromide" RELATED INN [ChemIDplus:] synonym: "8-isopropylnoratropine methobromide" RELATED [ChemIDplus:] synonym: "(endo,syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane bromide" RELATED [ChEBI:] synonym: "bromure d'ipratropium" RELATED INN [ChemIDplus:] 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: "ipratropii bromidum" RELATED INN [ChemIDplus:] synonym: "C20H30BrNO3" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+;" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10404264 "Beilstein Registry Number" xref: Patent:US3505337 "Patent" xref: DrugBank:DB00332 "DrugBank" xref: ChemIDplus:22254-24-6 "CAS Registry Number" relationship: has_part CHEBI:5956 is_a: CHEBI:48369 relationship: has_role CHEBI:35523 relationship: has_role CHEBI:48876 [Term] id: CHEBI:5957 name: ipratropium bromide hydrate def: "The monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma." [] 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: "ipratropium bromide monohydrate" RELATED [ChEBI:] synonym: "ipratropium bromide hydrate" EXACT [ChemIDplus:] synonym: "ipratropium bromide" RELATED [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)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=KEWHKYJURDBRMN-ZEODDXGYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02212 "KEGG DRUG" xref: ChemIDplus:66985-17-9 "CAS Registry Number" xref: DrugBank:DB00332 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:46659 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:35523 [Term] id: CHEBI:50373 name: homatropine methylbromide def: "An azabicycloalkane that has formula C17H24NO3.Br." [] synonym: "8-Methylhomatropinium bromide" RELATED [ChemIDplus:] synonym: "homatropine methylbromide" RELATED INN [WHO MedNet:] synonym: "Methylhomatropine bromide" RELATED [ChemIDplus:] synonym: "Tropinium methobromide mandelate" RELATED [ChemIDplus:] synonym: "metilbromuro de homatropina" RELATED INN [WHO MedNet:] synonym: "3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelate" RELATED [ChemIDplus:] synonym: "3-[2-hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylhomatropinum bromatum" RELATED [ChemIDplus:] synonym: "Omatropina metilbromuro" RELATED [ChemIDplus:] synonym: "methylbromure d'homatropine" RELATED INN [WHO MedNet:] synonym: "homatropini methylbromidum" RELATED INN [WHO MedNet:] synonym: "C17H24NO3.Br" RELATED FORMULA [KEGG DRUG:] synonym: "[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUFVKLQESJNNAN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00725 "DrugBank" xref: ChemIDplus:80-49-9 "CAS Registry Number" xref: Beilstein:3923192 "Beilstein Registry Number" xref: KEGG DRUG:D02070 "KEGG DRUG" is_a: CHEBI:48369 is_a: CHEBI:38295 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:49201 [Term] id: CHEBI:9702 name: tridihexethyl bromide def: "An organic bromide salt that has formula C21H36NO.Br." [] synonym: "Tridihexethyl bromide" EXACT [KEGG COMPOUND:] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36NO.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXKAZKHSCKBZCB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00505 "DrugBank" xref: Beilstein:3804036 "Beilstein Registry Number" xref: KEGG COMPOUND:C11761 "KEGG COMPOUND" is_a: CHEBI:48369 relationship: has_part CHEBI:9701 [Term] id: CHEBI:2739 name: anisotropine methylbromide def: "An azabicycloalkane that has formula C17H32NO2.Br." [] synonym: "metilbromuro de octatropina" RELATED INN [WHO MedNet:] synonym: "Anisotropine methylbromide" EXACT [KEGG COMPOUND:] synonym: "Methyloctatropine bromide" RELATED [KEGG COMPOUND:] synonym: "octatropine methylbromide" RELATED INN [WHO MedNet:] synonym: "8-Methyl-3-(2-propylpentanoyloxy)tropinium bromide" RELATED [ChemIDplus:] synonym: "methylbromure d'octatropine" RELATED INN [WHO MedNet:] synonym: "8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "octatropini methylbromidum" RELATED INN [WHO MedNet:] synonym: "Anisotropine methobromide" RELATED [ChemIDplus:] synonym: "endo-8,8-Dimethyl-3-((1-oxo-2-propylpentyl)oxy)-8-azoniabicyclo(3.2.1)octane bromide" RELATED [ChEBI:] synonym: "8-Methyltropinium bromide 2-propylpentanoate" RELATED [ChemIDplus:] synonym: "8-Methyltropinium bromide 2-propylvalerate" RELATED [ChemIDplus:] synonym: "C17H32NO2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4059741 "Beilstein Registry Number" xref: DrugBank:DB00517 "DrugBank" xref: ChemIDplus:80-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C06830 "KEGG COMPOUND" xref: KEGG DRUG:D00232 "KEGG DRUG" xref: Patent:US2962499 "Patent" is_a: CHEBI:38295 is_a: CHEBI:48369 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:48876 [Term] id: CHEBI:51993 name: tetrabutylammonium bromide def: "A tetrabutylammonium salt that has formula C16H36BrN." [] synonym: "tetra-N-butylammonium bromide" RELATED [NIST Chemistry WebBook:] synonym: "TBAB" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-tributylbutan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-tributyl-1-butanaminium bromide" RELATED [NIST Chemistry WebBook:] synonym: "C16H36BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRMUNVKIHCOMHV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1643-19-2 "CAS Registry Number" xref: Beilstein:15077 "Gmelin Registry Number" xref: Beilstein:3570983 "Beilstein Registry Number" is_a: CHEBI:48369 is_a: CHEBI:51992 [Term] id: CHEBI:52077 name: FM 1-43 dye def: "A pyridinium salt that has formula C30H49Br2N3." [] synonym: "4-[2-[4-(dibutylamino)phenyl]ethenyl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" RELATED [ChEBI:] synonym: "FM1-43" RELATED [ChemIDplus:] synonym: "4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-(triethylammonium)propyl)-4-(4-(dibutylamino)styryl)pyridinium" RELATED [ChemIDplus:] synonym: "C30H49Br2N3" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZUVCAGXYLMFEC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149838-22-2 "CAS Registry Number" is_a: CHEBI:48369 is_a: CHEBI:35273 relationship: has_role CHEBI:51217 is_a: CHEBI:32876 is_a: CHEBI:38188 relationship: has_part CHEBI:52850 [Term] id: CHEBI:52078 name: FM 4-64 dye def: "An organic bromide salt that has formula C34H53Br2N3." [] synonym: "4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[6-[4-(diethylamino)phenyl]-1,3,5-hexatrien-1-yl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" RELATED [ChEBI:] synonym: "FM4-64" RELATED [ChEBI:] synonym: "C34H53Br2N3" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H53N3.2BrH/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5;;/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YLCOJTKDARPCKE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:48369 is_a: CHEBI:35273 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52856 [Term] id: CHEBI:52260 name: rhod-2 dye def: "An organic bromide salt that has formula C52H59BrN4O19." [] synonym: "Rhod-2 AM" RELATED [ChEBI:] synonym: "N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H59BrN4O19" RELATED FORMULA [ChEBI:] synonym: "[Br-].CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H59N4O19.BrH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23H,18-19,24-31H2,1-9H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWXWZOWDWYQKBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:48369 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 relationship: has_part CHEBI:52892 [Term] id: CHEBI:52273 name: carbocyanin DBTC def: "An organic bromide salt that has formula C30H27BrN2S2." [] synonym: "3,3'-Diethyl-9-methyl-4,5,4',5'-dibenzothiacarbocyanine bromide" RELATED [ChemIDplus:] synonym: "4,5,4',5'-Dibenzo-3,3'-diethyl-9-methylthiacarbocyanine bromide" RELATED [ChemIDplus:] synonym: "Stains-all" RELATED [ChemIDplus:] synonym: "1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H27BrN2S2" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPBRYMWMMKKRGC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7423-31-6 "CAS Registry Number" is_a: CHEBI:48369 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52919 [Term] id: CHEBI:52780 name: X-rhod-1 def: "A fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle." [] synonym: "9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H67BrN4O19" RELATED FORMULA [ChEBI:] synonym: "[Br-].CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C60H67N4O19.BrH/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60;/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFIISQEADXBEO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:48369 relationship: has_role CHEBI:51217 is_a: CHEBI:52157 relationship: has_parent_hydride CHEBI:52655 relationship: has_part CHEBI:52935 [Term] id: CHEBI:53233 name: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide def: "The bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium." [] synonym: "3-(4,5-dimethylthiazole-2-yl)-2,5-diphenyltetrazolium bromide" RELATED [ChEBI:] synonym: "3-(4,5-Dimethylthiazolyl-2)-2,5-diphenyltetrazolium bromide" RELATED [ChemIDplus:] synonym: "3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide" RELATED [ChemIDplus:] synonym: "Methylthiazoletetrazolium" RELATED [ChemIDplus:] synonym: "TMCHB" RELATED [ChemIDplus:] synonym: "3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "MMT Tetrazolium" RELATED [ChemIDplus:] synonym: "MTT" RELATED [ChemIDplus:] synonym: "2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide" RELATED [IUPAC:] synonym: "Thiazolyl blue" RELATED [ChemIDplus:] synonym: "Thiazolyl Blue Monotetrazolium" RELATED [ChemIDplus:] synonym: "Thiazolyl blue tetrazolium bromide" RELATED [ChemIDplus:] synonym: "C18H16BrN5S" RELATED FORMULA [ChEBI:] synonym: "[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZKSAVLVSZKNRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:298-93-1 "CAS Registry Number" xref: Beilstein:3825277 "Beilstein Registry Number" xref: CiteXplore:7994925 "PubMed citation" is_a: CHEBI:48369 relationship: has_part CHEBI:53238 [Term] id: CHEBI:9940 name: vecuronium bromide def: "The bromide salt of a 5alpha androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents." [] synonym: "vecuronii bromidum" RELATED INN [ChemIDplus:] synonym: "1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate" RELATED [ChemIDplus:] synonym: "bromuro de vecuronio" RELATED INN [ChemIDplus:] synonym: "bromure de vecuronium" RELATED INN [ChemIDplus:] synonym: "vecuronium bromide" RELATED INN [KEGG DRUG:] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H57N2O4.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "C34H57BrN2O4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEPSYABRBFXYIB-PWXDFCLTSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:17667569 "PubMed citation" xref: DrugBank:50700-72-6 "CAS Registry Number" xref: DrugBank:DB01339 "DrugBank" xref: KEGG DRUG:D00767 "KEGG DRUG" xref: KEGG DRUG:50700-72-6 "CAS Registry Number" xref: Beilstein:7164568 "Beilstein Registry Number" xref: ChemIDplus:50700-72-6 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:48369 relationship: has_part CHEBI:9939 relationship: has_role CHEBI:48878 relationship: has_role CHEBI:51372 relationship: has_functional_parent CHEBI:28859 [Term] id: CHEBI:8885 name: rocuronium bromide def: "The bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents." [] synonym: "rocuronium bromide" RELATED INN [KEGG DRUG:] synonym: "1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate" RELATED [ChemIDplus:] synonym: "C32H53N2O4.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "C32H53BrN2O4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYTJKRAYGYRUJK-FMCCZJBLSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00728 "DrugBank" xref: ChemIDplus:119302-91-9 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: KEGG DRUG:D00765 "KEGG DRUG" xref: KEGG DRUG:119302-91-9 "CAS Registry Number" xref: Beilstein:7161858 "Beilstein Registry Number" xref: DrugBank:119302-91-9 "CAS Registry Number" is_a: CHEBI:48369 is_a: CHEBI:35273 relationship: has_part CHEBI:8884 relationship: has_parent_hydride CHEBI:28859 relationship: has_role CHEBI:51372 [Term] id: CHEBI:3567 name: cetyltrimethylammonium bromide alt_id: CHEBI:207931 def: "The bromide salt of cetyltrimethylammonium" [] synonym: "N-Hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethylhexadecylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylhexadecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ctmab" RELATED [ChemIDplus:] synonym: "Palmityltrimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "Cetrimide" RELATED [ChemIDplus:] synonym: "hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-hexadecanaminium bromide" RELATED [ChemIDplus:] synonym: "N-Cetyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "N-Hexadecyl-N,N,N-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Cetyltrimethylammonium bromide" EXACT [KEGG COMPOUND:] synonym: "CTAB" RELATED [ChemIDplus:] synonym: "Cee dee" RELATED [ChemIDplus:] synonym: "Cetab" RELATED [ChemIDplus:] synonym: "Bromure de cetrimonium" RELATED [ChemIDplus:] synonym: "Trimethylcetylammonium bromide" RELATED [KEGG COMPOUND:] synonym: "n-Hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "cetrimide" RELATED [ChEBI:] synonym: "Bromat" RELATED [ChemIDplus:] synonym: "Bromuro de cetrimonio" RELATED [ChemIDplus:] synonym: "Cetyl trimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "Cetrimonium bromide" RELATED [KEGG COMPOUND:] synonym: "Centimide" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethylcetylammonium bromide" RELATED [ChemIDplus:] synonym: "Cetrimonii bromidum" RELATED [ChemIDplus:] synonym: "hexadecyltrimethylammonium bromide" RELATED [ChEMBL:] synonym: "Hexadecyl-trimethyl-ammonium; bromide" RELATED [ChEMBL:] synonym: "C19H42N.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H42BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LZZYPRNAOMGNLH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:57-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C11275 "KEGG COMPOUND" xref: Gmelin:156228 "Gmelin Registry Number" xref: Beilstein:3598189 "Beilstein Registry Number" xref: CiteXplore:7526642 "PubMed citation" xref: ChemIDplus:57-09-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:15149689 "PubMed citation" xref: ChEMBL:10669577 "PubMed citation" xref: ChEMBL:17284452 "PubMed citation" xref: ChEMBL:7381846 "PubMed citation" xref: ChEMBL:17145794 "PubMed citation" xref: ChEMBL:12127527 "PubMed citation" xref: ChEMBL:9357523 "PubMed citation" xref: ChEMBL:15916434 "PubMed citation" is_a: CHEBI:35273 relationship: has_part CHEBI:39561 is_a: CHEBI:48369 [Term] id: CHEBI:3744 name: clidinium bromide def: "The bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome." [] synonym: "(+-)-3-hydroxy-1-methylquinuclidinium bromide benzilate" RELATED [ChemIDplus:] synonym: "1-methyl-3-(benziloyloxy)quinuclidinium bromide" RELATED [ChemIDplus:] synonym: "bromure de clidinium" RELATED INN [ChemIDplus:] synonym: "quinuclidinol methylbromide, benzilate" RELATED [ChemIDplus:] synonym: "3-hydroxy-1-methylquinuclidinium bromide benzilate" RELATED [ChemIDplus:] synonym: "clidinii bromidum" RELATED INN [ChemIDplus:] synonym: "3-(2,2-diphenyl-2-hydroxyethanoyloxy)-quinuclidinium bromide" RELATED [ChemIDplus:] synonym: "clidinium bromide" RELATED INN [ChemIDplus:] synonym: "3-(benziloyloxy)-1-methylquinuclidinium bromide" RELATED [ChemIDplus:] synonym: "bromuro de clidinio" RELATED INN [ChemIDplus:] synonym: "3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26BrNO3" RELATED FORMULA [ChEBI:] synonym: "[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1/t17-,20?,23+;" RELATED InChI [ChEBI:] synonym: "InChIKey=GKEGFOKQMZHVOW-KUTGSRRKSA-M" RELATED InChIKey [ChEBI:] xref: Patent:US2648667 "Patent" xref: KEGG DRUG:3485-62-9 "CAS Registry Number" xref: KEGG DRUG:D00716 "KEGG DRUG" xref: DrugBank:DB00771 "DrugBank" is_a: CHEBI:35273 relationship: has_part CHEBI:3743 is_a: CHEBI:48369 relationship: has_functional_parent CHEBI:39414 relationship: has_functional_parent CHEBI:115239 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:38070 [Term] id: CHEBI:488385 name: alcuronium bromide def: "The bromide salt of alcuronium." [] synonym: "diallylnortoxiferine dibromide" RELATED [ChEBI:] synonym: "N,N'-diallylnortoxiferinium dibromide" RELATED [ChEBI:] synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "bromuro de alcuronic" RELATED [ChEBI:] synonym: "alcuronium dibromide" RELATED [ChEBI:] synonym: "bromure d'alcuronium" RELATED [ChEBI:] synonym: "C44H50Br2N4O2" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXTUHNWXQLWICJ-GKLGUMFISA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:488385 "ChEMBL COMPOUND" is_a: CHEBI:22925 relationship: has_part CHEBI:55313 [Term] id: CHEBI:55316 name: acetylcholine bromide def: "The bromide salt of acetylcholine." [] synonym: "Pragmoline" RELATED [ChemIDplus:] synonym: "bromoacetylcholine" RELATED [ChEBI:] synonym: "Tonocholin B" RELATED [ChemIDplus:] synonym: "(2-Acetoxyethyl)trimethylammonium bromide" RELATED [ChEBI:] synonym: "N,N,N-Trimethyl-2-acetoxyethylammonium bromide" RELATED [ChemIDplus:] synonym: "2-acetoxyethyltrimethylammonium bromide" RELATED [ChEBI:] synonym: "Trimethyl(2-acetoxyethyl)ammonium bromide" RELATED [ChemIDplus:] synonym: "Acetylcholine bromhydrate" RELATED [ChemIDplus:] synonym: "2-acetoxy-N,N,N-trimethylethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetoxyethyl-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Acetylcholine hydrobromide" RELATED [ChemIDplus:] synonym: "(2-hydroxyethyltrimethyl)ammonium bromide acetate" RELATED [ChEBI:] synonym: "C7H16BrNO2" RELATED FORMULA [ChEBI:] synonym: "[Br-].CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHGKSPCAMLJDC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66-23-9 "CAS Registry Number" xref: Beilstein:3572117 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:35273 relationship: has_part CHEBI:15355 is_a: CHEBI:22925 [Term] id: CHEBI:55317 name: tetramethylammonium bromide def: "The bromide salt of tetramethylammonium." [] synonym: "N,N,N-trimethylmethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetramethylammonium bromide" EXACT [ChemIDplus:] synonym: "TMAB" RELATED [NIST Chemistry WebBook:] synonym: "C4H12BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H12N.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDFYFBUWEBINLX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64-20-0 "CAS Registry Number" xref: NIST Chemistry WebBook:64-20-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: Beilstein:3620955 "Beilstein Registry Number" is_a: CHEBI:22925 is_a: CHEBI:35273 relationship: has_part CHEBI:46020 [Term] id: CHEBI:55318 name: tetrapropylammonium bromide def: "A quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen." [] synonym: "N,N,N-tripropyl-1-propanaminium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-tripropylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-tripropyl-1-propanaminium bromide (1:1)" RELATED [ChemIDplus:] synonym: "C12H28BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGQMOFGZRJUORO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3567846 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChemIDplus:1941-30-6 "CAS Registry Number" is_a: CHEBI:22925 is_a: CHEBI:35273 relationship: has_part CHEBI:55319 [Term] id: CHEBI:346954 name: octyltrimethylammonium bromide def: "A quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion." [] synonym: "Octalone" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-octanaminium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyloctan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Octyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "C11H26BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCOHAFVJQZPUKF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:10669577 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: Beilstein:3628448 "Beilstein Registry Number" xref: ChemIDplus:2083-68-3 "CAS Registry Number" xref: ChEMBL:346954 "ChEMBL COMPOUND" is_a: CHEBI:35273 is_a: CHEBI:22925 relationship: has_part CHEBI:55321 [Term] id: CHEBI:295756 name: decyltrimethylammonium bromide def: "A quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion." [] synonym: "DTAB" RELATED [ChemIDplus:] synonym: "n-Decyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyldecylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-decanaminium bromide" RELATED [ChemIDplus:] synonym: "Trimethyldecylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyldecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H30BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLMFYJJFUUUCRZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3915222 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChemIDplus:2082-84-0 "CAS Registry Number" xref: ChEMBL:9357523 "PubMed citation" xref: ChEMBL:295756 "ChEMBL COMPOUND" is_a: CHEBI:35273 is_a: CHEBI:22925 relationship: has_part CHEBI:55325 [Term] id: CHEBI:282662 name: dodecyltrimethylammonium bromide def: "A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen." [] synonym: "DTAB" RELATED [ChemIDplus:] synonym: "Trimethyldodecylammonium bromide" RELATED [ChemIDplus:] synonym: "Dctab" RELATED [ChemIDplus:] synonym: "Lauryltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethyllaurylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyldodecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-Trimethyl-1-dodecanaminiuim bromide" RELATED [ChemIDplus:] synonym: "Morpan D" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyldodecan-1-ammonium bromide" RELATED [ChemIDplus:] synonym: "Laurtrimonium bromide" RELATED [ChemIDplus:] synonym: "N-Lauryl-N,N,N-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "LTAB" RELATED [ChemIDplus:] synonym: "C15H34BrN" RELATED FORMULA [ChEBI:] synonym: "[Br-].CCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJWSAJYUBXQQDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1119-94-4 "CAS Registry Number" xref: Beilstein:3597463 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChEMBL:282662 "ChEMBL COMPOUND" is_a: CHEBI:35273 is_a: CHEBI:22925 relationship: has_part CHEBI:41378 [Term] id: CHEBI:179557 name: neostigmine bromide alt_id: CHEBI:7515 def: "The bromide salt of neostigmine." [] synonym: "neostigmine bromide" RELATED INN [ChemIDplus:] synonym: "neostigmini bromidum" RELATED INN [ChemIDplus:] synonym: "Proserine bromide" RELATED [ChemIDplus:] synonym: "3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "Stigmanol bromide" RELATED [ChemIDplus:] synonym: "Kirkstigmine bromide" RELATED [ChemIDplus:] synonym: "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Leostigmine bromide" RELATED [ChemIDplus:] synonym: "Neostigmine methyl bromide" RELATED [ChemIDplus:] synonym: "3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester" RELATED [ChemIDplus:] synonym: "Eustigmin bromide" RELATED [ChemIDplus:] synonym: "Neoserine bromide" RELATED [ChemIDplus:] synonym: "Philostigmin bromide" RELATED [ChemIDplus:] synonym: "Synstigmin bromide" RELATED [ChemIDplus:] synonym: "(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate" RELATED [ChemIDplus:] synonym: "bromure de neostigmine" RELATED INN [ChemIDplus:] synonym: "bromuro de neostigmina" RELATED INN [ChemIDplus:] synonym: "neo-Proserin" RELATED [ChEBI:] synonym: "C12H19N2O2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H19BrN2O2" RELATED FORMULA [ChEBI:] synonym: "[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LULNWZDBKTWDGK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00995 "KEGG DRUG" xref: ChEMBL:179557 "ChEMBL COMPOUND" xref: Beilstein:3640678 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:C08197 "KEGG COMPOUND" xref: ChemIDplus:114-80-7 "CAS Registry Number" is_a: CHEBI:22925 relationship: has_part CHEBI:7514 [Term] id: CHEBI:4391 name: demecarium bromide def: "The methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure." [] synonym: "demecarii bromidum" RELATED INN [ChemIDplus:] synonym: "3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium) dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "bromuro de demecario" RELATED INN [ChemIDplus:] synonym: "decamethylenebis(N-methylcarbamic acid m-dimethylaminophenyl ester) bromomethylate" RELATED [ChemIDplus:] synonym: "decamethylenebis(m-dimethylaminophenyl-N-methylcarbamate)dimethobromide" RELATED [ChemIDplus:] synonym: "(m-hydroxyphenyl)trimethylammonium bromide decamethylenebis(methylcarbamate)" RELATED [ChemIDplus:] synonym: "bromure de demecarium" RELATED INN [ChemIDplus:] synonym: "N,N'-bis(3-trimethylammoniumphenoxycarbonyl)-N,N'-dimethyldecamethylenediamine dibromide" RELATED [ChemIDplus:] synonym: "demecarium bromide" RELATED INN [ChemIDplus:] synonym: "C32H52Br2N4O4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YHKBUDZECQDYBR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00667 "KEGG DRUG" xref: ChemIDplus:56-94-0 "CAS Registry Number" xref: DrugBank:DB00944 "DrugBank" xref: Beilstein:3880925 "Beilstein Registry Number" xref: KEGG DRUG:56-94-0 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:22925 is_a: CHEBI:23003 relationship: has_part CHEBI:59719 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:38462 [Term] id: CHEBI:61276 name: scopolamine methobromide is_a: CHEBI:35273 is_a: CHEBI:22925 relationship: has_functional_parent CHEBI:16794 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:53784 relationship: has_role CHEBI:50370 [Term] id: CHEBI:7908 name: pancuronium bromide def: "A bromide salt consisting of two bromide ions and one pancuronium dication." [] synonym: "pancuronii bromidum" RELATED INN [ChemIDplus:] synonym: "bromuro de pancuronio" RELATED INN [ChemIDplus:] synonym: "bromure de pancuronium" RELATED INN [ChemIDplus:] synonym: "2beta,16beta-dipiperidino-5alpha-androstane-3alpha,17beta-diol diacetate dimethobromide" RELATED [ChemIDplus:] synonym: "Mioblock" RELATED BRAND_NAME [DrugBank:] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide" RELATED [IUPAC:] synonym: "Pavulon" RELATED BRAND_NAME [KEGG DRUG:] synonym: "3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,17beta-diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane dimethobromide" RELATED [ChemIDplus:] synonym: "pancuronium bromide" RELATED INN [ChemIDplus:] synonym: "C35H60Br2N2O4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPIJXCQZLFKBMV-YTGGZNJNSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00492 "KEGG DRUG" xref: ChemIDplus:15500-66-0 "CAS Registry Number" xref: Reaxys:4226892 "Reaxys Registry Number" xref: KEGG DRUG:15500-66-0 "CAS Registry Number" xref: DrugBank:DB01337 "DrugBank" is_a: CHEBI:22925 relationship: has_part CHEBI:7907 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:48878 [Term] id: CHEBI:16382 name: iodide alt_id: CHEBI:49698 alt_id: CHEBI:14460 alt_id: CHEBI:5946 def: "A monoatomic iodine that has formula I." [] synonym: "iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "I(-)" RELATED [IUPAC:] synonym: "iodide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine anion" RELATED [NIST Chemistry WebBook:] synonym: "IODIDE ION" RELATED [PDBeChem:] synonym: "Iodide" EXACT [KEGG COMPOUND:] synonym: "I-" RELATED [KEGG COMPOUND:] synonym: "I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HI/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMBWDFGMSWQBCA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:14912 "Gmelin Registry Number" xref: Beilstein:3587184 "Beilstein Registry Number" xref: ChemIDplus:20461-54-5 "CAS Registry Number" xref: NIST Chemistry WebBook:20461-54-5 "CAS Registry Number" xref: PDBeChem:IOD "PDBeChem" xref: KEGG COMPOUND:C00708 "KEGG COMPOUND" is_a: CHEBI:16042 is_a: CHEBI:36897 relationship: is_conjugate_base_of CHEBI:43451 [Term] id: CHEBI:24858 name: iodide salt synonym: "iodide salts" RELATED [ChEBI:] synonym: "iodides" RELATED [ChEBI:] is_a: CHEBI:33958 relationship: has_part CHEBI:16382 is_a: CHEBI:24860 [Term] id: CHEBI:33167 name: sodium iodide def: "A metal iodide salt with a Na(+) counterion." [] synonym: "Sodium monoiodide" RELATED [ChemIDplus:] synonym: "sodium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "NaI" RELATED [IUPAC:] synonym: "INa" RELATED FORMULA [ChEBI:] synonym: "[Na+].[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HI.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVAUCKIRQBBSSJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7681-82-5 "CAS Registry Number" xref: Beilstein:13715 "Gmelin Registry Number" is_a: CHEBI:38702 is_a: CHEBI:24858 [Term] id: CHEBI:50356 name: organic iodide salt synonym: "organic iodide salts" RELATED [ChEBI:] is_a: CHEBI:24858 is_a: CHEBI:51069 [Term] id: CHEBI:32038 name: pralidoxime iodide def: "A pyridinium salt that has formula C7H9N2O.I." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N2O.I" RELATED FORMULA [KEGG DRUG:] synonym: "C7H9IN2O" RELATED FORMULA [ChEBI:] synonym: "[I-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNBVYCDYFJUNLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:94-63-3 "CAS Registry Number" xref: KEGG DRUG:D01572 "KEGG DRUG" xref: Beilstein:3730697 "Beilstein Registry Number" relationship: has_role CHEBI:50241 relationship: has_role CHEBI:38323 relationship: has_part CHEBI:8354 is_a: CHEBI:38188 is_a: CHEBI:50356 [Term] id: CHEBI:4290 name: 1,1-dimethyl-4-phenylpiperazinium iodide def: "A piperazinium salt that has formula C12H19N2.I." [] synonym: "1,1-Dimethyl-4-phenylpiperazine iodide" RELATED [ChemIDplus:] synonym: "1,1-Dimethyl-4-phenylpiperazinium Iodide" EXACT [KEGG COMPOUND:] synonym: "DMPP" RELATED [KEGG COMPOUND:] synonym: "Dimethylphenylpiperazinium iodide" RELATED [KEGG COMPOUND:] synonym: "DMPP iodide" RELATED [ChemIDplus:] synonym: "1,1-dimethyl-4-phenylpiperazinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethyl-N'-phenylpiperazinium iodide" RELATED [ChemIDplus:] synonym: "C12H19N2.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[I-].C[N+]1(C)CCN(CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XFZJGFIKQCCLGK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3746109 "Beilstein Registry Number" xref: KEGG COMPOUND:54-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C07488 "KEGG COMPOUND" xref: ChemIDplus:54-77-3 "CAS Registry Number" is_a: CHEBI:46848 is_a: CHEBI:35273 is_a: CHEBI:46849 relationship: has_role CHEBI:47958 is_a: CHEBI:50356 [Term] id: CHEBI:37993 name: 1,1'-diethyl-2,2'-cyanine iodide def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23IN2." [] synonym: "1,1'-diethyl-2,2'-diquinocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-diethyl-2,2'-cyanine iodide" EXACT [ChemIDplus:] synonym: "diethylcyanine iodide" RELATED [ChemIDplus:] synonym: "pseudoisocyanine 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: "C23H23IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GMYRVMSXMHEDTL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:977-96-8 "CAS Registry Number" xref: Beilstein:3819880 "Beilstein Registry Number" is_a: CHEBI:38003 is_a: CHEBI:50356 [Term] id: CHEBI:38007 name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide def: "An organic iodide salt that has formula C17H21IN2." [] synonym: "2-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:] synonym: "pinaflavol" RELATED [ChemIDplus:] 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: "C17H21IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=AMAXNNVXIBDEMV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4169767 "Beilstein Registry Number" xref: ChemIDplus:3785-01-1 "CAS Registry Number" is_a: CHEBI:37960 relationship: has_part CHEBI:38008 is_a: CHEBI:50356 [Term] id: CHEBI:37995 name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide def: "An organic iodide salt that has formula C17H21IN2." [] synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChEBI:] 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)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QALDEYCJTBAWJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7106569 "Beilstein Registry Number" is_a: CHEBI:37960 relationship: has_part CHEBI:38006 is_a: CHEBI:50356 [Term] id: CHEBI:9704 name: tridihexethyl iodide def: "An organic iodide salt that has formula C21H36NO.I." [] synonym: "iodure de tridihexethyl" RELATED INN [WHO MedNet:] synonym: "ioduro de tridihexetilo" RELATED INN [WHO MedNet:] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Diethylamino-1-cyclohexyl-1-phenyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "tridihexethyli iodidum" RELATED INN [WHO MedNet:] synonym: "3-Diethylamino-1-phenyl-1-cyclohexyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "tridihexethyl iodide" RELATED INN [WHO MedNet:] synonym: "Trihexethyl iodide" RELATED [ChemIDplus:] synonym: "Tridihexethyl iodide" EXACT [KEGG COMPOUND:] synonym: "1-Cyclohexyl-3-diethylamino-1-phenyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "alpha-(2-Diethylaminoethyl)-alpha-phenylcyclohexanemethanol ethiodide" RELATED [ChemIDplus:] synonym: "Propethonum iodide" RELATED [ChemIDplus:] synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium iodide" RELATED [ChemIDplus:] synonym: "C21H36NO.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFEDLMLHAGASHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3802106 "Beilstein Registry Number" xref: KEGG COMPOUND:C07862 "KEGG COMPOUND" xref: ChemIDplus:125-99-5 "CAS Registry Number" xref: Patent:US2913494 "Patent" xref: DrugBank:DB00505 "DrugBank" is_a: CHEBI:50356 relationship: has_part CHEBI:9701 [Term] id: CHEBI:51222 name: YoYo-3 def: "An organic iodide salt that has formula C53H58I4N6O2." [] synonym: "2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JSBNEYNPYQFYNM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:156312-20-8 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52948 [Term] id: CHEBI:51224 name: YoYo-1 def: "An organic iodide salt that has formula C49H58I4N6O2." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-((4,4,7,7-tetramethyl)-4,7-diazaundecamethylene)bis-4-(3-methyl-2,3-dihydro(benzo-1,3-oxazole)-2-methylidene)quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-(4,4,7,7-tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-oxazole)-2-methylidene)-quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'-tetramethyl-N,N'-bis(3-(4-((3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium-1-yl)propyl)1,3-propanediaminium tetraiodide" RELATED [ChemIDplus:] synonym: "C49H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRMZXFOOGQMFA-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143413-85-8 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52947 [Term] id: CHEBI:51225 name: Yo-Pro-1 def: "An unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "YO-Pro-1" EXACT [ChemIDplus:] synonym: "4-((3-methyl-2(3H)-benzoxazolylidene)methyl)-1-(3-(trimethylammonio)propyl)quinolinium diiodide" RELATED [ChemIDplus:] synonym: "3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H29IN3O" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N3O.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ULHRKLSNHXXJLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:152068-09-2 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 is_a: CHEBI:35273 relationship: has_part CHEBI:52936 [Term] id: CHEBI:51240 name: propidium iodide synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium diiodide" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "propidium diiodide" RELATED [ChemIDplus:] synonym: "[I-].[I-].CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJMOSONTPMZWPB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3843838 "Beilstein Registry Number" xref: ChemIDplus:25535-16-4 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_part CHEBI:51246 [Term] id: CHEBI:51502 name: cryptocyanin def: "An organic iodide salt that has formula C25H25N2.I." [] synonym: "1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Diethyl-4,4'-carbocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-Diethyl-4,4'-quinocarbocyanine iodide" RELATED [ChemIDplus:] synonym: "Kryptocyanine" RELATED [ChemIDplus:] synonym: "Cryptocyanine iodide" RELATED [ChemIDplus:] synonym: "Kryptocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-Diethylquino-(4)-carbocyanine iodide" RELATED [ChemIDplus:] synonym: "Cryptocyanine" RELATED [ChEBI:] synonym: "Kryptocyanin" RELATED [ChemIDplus:] synonym: "C25H25N2.I" RELATED FORMULA [ChemIDplus:] synonym: "[I-].[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEJANLKHJMMNQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4727-50-8 "CAS Registry Number" xref: NIST Chemistry WebBook:4727-50-8 "CAS Registry Number" xref: Beilstein:4116840 "Beilstein Registry Number" is_a: CHEBI:26513 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52786 [Term] id: CHEBI:228275 name: dithiazanine iodide alt_id: CHEBI:51900 alt_id: CHEBI:51606 def: "An organic iodide salt that has formula C23H23N2S2.I." [] synonym: "C5-thiacyanine" RELATED [ChEBI:] synonym: "Thiadicarbocyanine (C5) dye" RELATED [ChEBI:] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-Bis(3-ethylbenzothiazolyl))pentamethine cyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethyl-2,2'-thiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "dithiazanine iodide" RELATED INN [WHO MedNet:] synonym: "3,3'-Diethylthiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "dithiazanini iodidum" RELATED INN [WHO MedNet:] synonym: "Diethylthiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "iodure de dithiazanine" RELATED INN [WHO MedNet:] synonym: "ioduro de ditiazanina" RELATED INN [WHO MedNet:] synonym: "3,3'-Diethyldithiacarbodicyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethylpentamethinethiacyanine iodide" RELATED [ChemIDplus:] synonym: "3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)benzothiazolium iodide" RELATED [ChemIDplus:] synonym: "C23H23N2S2.I" RELATED FORMULA [ChEBI:] synonym: "C23H23N2S2.I" RELATED FORMULA [ChemIDplus:] synonym: "[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQDKWZEUULFPX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:228275 "ChEMBL COMPOUND" xref: Beilstein:3838938 "Beilstein Registry Number" xref: ChemIDplus:514-73-8 "CAS Registry Number" is_a: CHEBI:50356 is_a: CHEBI:37947 relationship: has_role CHEBI:51217 relationship: has_role CHEBI:35443 relationship: has_part CHEBI:52787 [Term] id: CHEBI:51607 name: Yo-Pro-3 def: "An unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "YO-PRO-3 iodide" RELATED [ChEBI:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H31I2N3O" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H31N3O.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVUUXEGAYWQURQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:51548 is_a: CHEBI:50356 is_a: CHEBI:47704 is_a: CHEBI:37960 is_a: CHEBI:26513 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52946 [Term] id: CHEBI:51600 name: 2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide def: "A pyridinium salt that has formula C16H19IN2." [] synonym: "2-(4-(dimethylamino)styryl)-1-methylpyridinium" RELATED [ChemIDplus:] synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "DASPI" RELATED [ChemIDplus:] synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide" RELATED [IUPAC:] synonym: "2M2PM" RELATED [ChemIDplus:] synonym: "2-Di-1-ASP" RELATED [ChEBI:] synonym: "2-[p-(dimethylamino)styryl]-1-methylpyridinium iodide" RELATED [NIST Chemistry WebBook:] synonym: "C16H19IN2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[I-].CN(C)c1ccc(cc1)\\C=C\\c1cccc[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPOIQAIBZGSIDD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3776369 "Beilstein Registry Number" xref: ChemIDplus:2156-29-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2156-29-8 "CAS Registry Number" is_a: CHEBI:38188 is_a: CHEBI:32876 relationship: has_role CHEBI:51217 is_a: CHEBI:50356 relationship: has_part CHEBI:52783 [Term] id: CHEBI:51474 name: FUN-1 def: "Halogenated cyanine compound that binds nucleic acids." [] synonym: "2-chloro-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2-chloro-1-phenylquinolin-4(1H)-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H18ClIN2S" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSIFMINXCSHZPQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:9029254 "Beilstein Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:50356 is_a: CHEBI:37960 [Term] id: CHEBI:51878 name: BoBo-1 def: "An organic iodide salt that has formula C41H54I4N6S2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H54I4N6S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H54N6S2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=TYBKADJAOBUHAD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52802 [Term] id: CHEBI:51882 name: BoBo-3 def: "An organic iodide salt that has formula C45H58I4N6S2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H58I4N6S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H58N6S2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UIZZRDIAIPYKJZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52803 [Term] id: CHEBI:51898 name: C5-indocyanine def: "A C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Indodicarbocyanine (C5)dye" RELATED [ChEBI:] synonym: "C5_DI (C5-di-indolenine)" RELATED [ChEBI:] synonym: "C29H35N2.I" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H35N2.HI/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2;/h9-21H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWHSKYHCPUDDMY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:50356 is_a: CHEBI:37989 relationship: has_part CHEBI:52807 [Term] id: CHEBI:51899 name: C5-oxacyanine def: "A 1,3-benzoxazole that has formula C23H23IN2O2." [] synonym: "Oxadicarbocyanine (C5) dye" RELATED [ChEBI:] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23IN2O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N2O2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLDZYSUDOQXJOU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:51548 relationship: has_part CHEBI:52805 [Term] id: CHEBI:51901 name: C7-indocyanine def: "A C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "Indotricarbocyanine (C7) dye" RELATED [ChEBI:] synonym: "1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H37IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H37N2.HI/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2;/h9-23H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOCQTYXDGSDJGM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52813 [Term] id: CHEBI:52033 name: diIC18(7) dye def: "An organic iodide salt that has formula C63H101IN2." [] synonym: "1,1'-dioctadecyl-3,3,3',3'-tetramethylindotricarbocyanine iodide" RELATED [ChEBI:] synonym: "DiR" RELATED [ChEBI:] synonym: "2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C63H101IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIOTPLALDYAEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_functional_parent CHEBI:51901 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52820 [Term] id: CHEBI:52718 name: Cy7 dye def: "A C7-cyanine dye having differentially-substituted 2-indolyl units at each end." [] synonym: "1-(5-carboxypentyl)-2-[7-(1-ethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{7-[1-(5-carboxypentyl)-5-sulfo-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-ethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H34N2O8S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H34N2O8S2/c1-2-32-25(19-23-21-27(42(36,37)38)14-16-29(23)32)11-7-4-3-5-8-12-26-20-24-22-28(43(39,40)41)15-17-30(24)33(26)18-10-6-9-13-31(34)35/h3-5,7-8,11-12,14-17,21-22H,2,6,9-10,13,18-20H2,1H3,(H2-,34,35,36,37,38,39,40,41)" RELATED InChI [ChEBI:] synonym: "InChIKey=LOPCOKFMJOYXHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:51901 [Term] id: CHEBI:59529 name: omocianine def: "A C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end." [] synonym: "2-{4-methyl-7-[5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-(2-sulfoethyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "omocianine" RELATED INN [ChemIDplus:] synonym: "C28H30N2O12S4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H30N2O12S4/c1-20(4-2-6-23-16-21-18-25(45(37,38)39)8-10-27(21)29(23)12-14-43(31,32)33)5-3-7-24-17-22-19-26(46(40,41)42)9-11-28(22)30(24)13-15-44(34,35)36/h2-11,18-19H,12-17H2,1H3,(H3-,31,32,33,34,35,36,37,38,39,40,41,42)" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLPLZZIPHZCHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:18241888 "PubMed citation" xref: ChemIDplus:154082-13-0 "CAS Registry Number" xref: PDB:2JB5 "PDB" is_a: CHEBI:37960 relationship: has_functional_parent CHEBI:51901 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51902 name: C7-oxacyanine def: "A C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25IN2O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2O2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZLDSPSTABQEQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 is_a: CHEBI:51548 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52814 [Term] id: CHEBI:52024 name: 4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide def: "A pyridinium salt that has formula C46H79N2.I." [] synonym: "4-Di-16-ASP" RELATED [ChEBI:] synonym: "DiA" RELATED [ChemIDplus:] synonym: "4-(4-Dihexadecylaminostyryl)N-methylpyridium, iodide" RELATED [ChemIDplus:] synonym: "4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dihexadecylamino)phenyl]vinyl}-1-methylpyridinium iodide" RELATED [IUPAC:] synonym: "DIASP" RELATED [ChemIDplus:] synonym: "C46H79N2.I" RELATED FORMULA [ChemIDplus:] synonym: "C46H79IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGZWUVVEWKKDQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:114041-00-8 "CAS Registry Number" is_a: CHEBI:50356 is_a: CHEBI:38188 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52816 [Term] id: CHEBI:52781 name: C3-oxacyanine alt_id: CHEBI:51894 alt_id: CHEBI:52034 def: "A C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "CYA1 [3,3-diethyloxacarbo]" RELATED [ChEBI:] synonym: "Oxacarbocyanine (C3)" RELATED [ChEBI:] synonym: "DOCI dye" RELATED [ChEBI:] synonym: "3,3'-Diethyloxacarbocyanine iodide" RELATED [ChemIDplus:] synonym: "C3-Oxacyanine" EXACT [ChEBI:] synonym: "3,3'-Diethyl-2,2'-oxadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "C21H21IN2O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIZZUEJIOKEFFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:905-96-4 "CAS Registry Number" xref: Beilstein:3898542 "Beilstein Registry Number" relationship: has_part CHEBI:52812 is_a: CHEBI:50356 is_a: CHEBI:37960 is_a: CHEBI:51548 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52097 name: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide def: "An organic iodide salt that has formula C25H27Cl4IN4." [] synonym: "Bis(5,6-dichloro-1,3-diethyl-2-benzimidazole)trimethinecyanine iodide" RELATED [ChemIDplus:] synonym: "JC-1" RELATED [ChemIDplus:] synonym: "5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-2-benzimidazolinylidene)propenyl)-1,3-diethylbenzimidazolium iodide" RELATED [ChemIDplus:] synonym: "JC1 dye" RELATED [ChEBI:] synonym: "5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1',3,3'-Tetraethyl-5,5',6,6'-tetrachlorobenzimidazolocarbocyanine iodide" RELATED [ChemIDplus:] synonym: "C25H27Cl4IN4" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H27Cl4N4.HI/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYNNIUVBDKICAX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3520-43-2 "CAS Registry Number" xref: Beilstein:6110369 "Beilstein Registry Number" is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52862 [Term] id: CHEBI:52098 name: JOJO-1 dye def: "An organic iodide salt that has formula C47H56I4N8O2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H56I4N8O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H56N8O2.4HI/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2;;;;/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RUYSLLNKJLKJDL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52863 [Term] id: CHEBI:52103 name: LoLo-1 dye def: "An organic iodide salt that has formula C47H54Br2I4N8S2." [] synonym: "LOLO-1 iodide" RELATED [ChEBI:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H54Br2I4N8S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C47H54Br2N8S2.4HI/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2;;;;/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FTHOOPKJNUQDMN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52867 [Term] id: CHEBI:52218 name: pinacyanol iodide def: "An organic iodide salt that has formula C25H25IN2." [] synonym: "Pinacyanole" RELATED [ChemIDplus:] synonym: "Sensitol Red" RELATED [ChemIDplus:] synonym: "1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbocyanine" RELATED [ChemIDplus:] synonym: "C25H25IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWYZFXLSWMXLDM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4117070 "Beilstein Registry Number" xref: ChemIDplus:605-91-4 "CAS Registry Number" xref: NIST Chemistry WebBook:605-91-4 "CAS Registry Number" is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52877 [Term] id: CHEBI:52219 name: PoPo-1 def: "An organic iodide salt that has formula C41H54I4N6O2." [] synonym: "Benzoxazolium, 2,2 -[1,3-propanediylbis[(dimethyliminio)-3,1-propanediyl- 1(4H)-pyridinyl-4-ylidenemethylidyne]]bis[3-methyl]- , tetraiodide" RELATED [ChEBI:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H54I4N6O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H54N6O2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLJGYHEBJNGBV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 relationship: has_part CHEBI:52887 [Term] id: CHEBI:52220 name: PoPo-3 def: "A PoPo-3(4+) that has formula C45H58I4N6O2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H58N6O2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GYPIAQJSRPTNTI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:52888 [Term] id: CHEBI:52237 name: Po-Pro-1 def: "An organic iodide salt that has formula C20H27I2N3O." [] synonym: "Benzoxazolium, 3-methyl-2-[[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]methyl]-, diiodide" RELATED [ChEBI:] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27I2N3O" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QBKMWMZYHZILHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52885 [Term] id: CHEBI:52238 name: Po-Pro-3 def: "An organic iodide salt that has formula C22H29I2N3O." [] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoxazolium, 3-methyl-2-[3-[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]-1-propenyl]-, diiodide" RELATED [ChEBI:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29I2N3O" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CZQJZBNARVNSLQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52886 [Term] id: CHEBI:52296 name: To-Pro-1 def: "A C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H29I2N3S" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N3S.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DPXHITFUCHFTKR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52927 [Term] id: CHEBI:52297 name: To-Pro-3 def: "An unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H31I2N3S" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H31N3S.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHNORJFCVHUPNH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52928 [Term] id: CHEBI:52298 name: ToTo-1 def: "An organic iodide salt that has formula C49H58I4N6S2." [] synonym: "1,1'-(4,4,7,7-Tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-thiazole)-2-methylidene)-quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H58I4N6S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C49H58N6S2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MZZINWWGSYUHGU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143413-84-7 "CAS Registry Number" is_a: CHEBI:50356 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52929 [Term] id: CHEBI:52299 name: ToTo-3 def: "An organic iodide salt that has formula C55H62I4N6S2." [] synonym: "2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-(3-methyl-2(3H)-benzothiazolylidene)-1-propenyl)quinolinium) tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H62I4N6S2" RELATED FORMULA [ChEBI:] synonym: "[I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHCARZIOVPWZCF-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:166196-17-4 "CAS Registry Number" is_a: CHEBI:37960 is_a: CHEBI:50356 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52930 [Term] id: CHEBI:52694 name: C3-indocyanine def: "A C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine iodide" RELATED [ChEBI:] synonym: "Indocarbocyanine(C3)" RELATED [ChEBI:] synonym: "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3-DI (C3-di-indolenine)" RELATED [ChEBI:] synonym: "C27H33IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRNGKUSEZTBMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4088977 "Beilstein Registry Number" is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:50356 relationship: has_part CHEBI:52804 [Term] id: CHEBI:52771 name: 4-(4-diethylaminostyryl)-1-methylpyridinium iodide def: "A pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position." [] synonym: "4-(4-Diethylaminostyryl)-N-methylpyridinium iodide" RELATED [ChemIDplus:] synonym: "4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23N2.HI/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WIPKWLIHFGTFQV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6101936 "Beilstein Registry Number" xref: ChemIDplus:105802-46-8 "CAS Registry Number" is_a: CHEBI:50356 relationship: has_role CHEBI:51217 is_a: CHEBI:32876 is_a: CHEBI:38188 relationship: has_part CHEBI:52920 [Term] id: CHEBI:53235 name: poly(N-methyl-2-vinylpyridinium iodide) def: "A polymer composed of repeating N-methyl-2-ethylpyridinium iodide units." [] synonym: "P2MVP" RELATED [SUBMITTER:] synonym: "(C8H10IN)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53245 is_a: CHEBI:50356 is_a: CHEBI:38188 [Term] id: CHEBI:61324 name: 1,3-dimethylimidazolium iodide def: "An organic iodide salt in which the cationic component is 1,3-dimethylimidazolium." [] synonym: "1,3-dimethyl-1H-imidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylimidazole methiodide" RELATED [ChemIDplus:] synonym: "C5H9IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].Cn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARSMIBSHEYKMJT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4333-62-4 "CAS Registry Number" xref: Reaxys:4160431 "Reaxys Registry Number" is_a: CHEBI:50356 relationship: has_part CHEBI:61322 [Term] id: CHEBI:61335 name: 1-butyl-3-methylimidazolium iodide def: "An organic iodide salt in which the cationic component is 1-butyl-3-methylimidazolium." [] synonym: "N-butyl-N'-methylimidazolium iodide" RELATED [ChEBI:] synonym: "1-butyl-3-methyl-1H-imidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[bmim][I]" RELATED [ChEBI:] synonym: "C8H15IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].CCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15N2.HI/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XREPTGNZZKNFQZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 relationship: has_part CHEBI:61333 [Term] id: CHEBI:55320 name: ethyltrimethylammonium iodide def: "A quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion." [] synonym: "Iodure d'ethyl-trimethyl-ammonium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylethanaminium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-Trimethylethanaminium iodide" RELATED [ChemIDplus:] synonym: "Trimethylethylammonium iodide" RELATED [ChemIDplus:] synonym: "C5H14IN" RELATED FORMULA [ChEBI:] synonym: "[I-].CC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEBBUBSCOELHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6196640 "PubMed citation" xref: Beilstein:3911187 "Beilstein Registry Number" xref: ChemIDplus:51-93-4 "CAS Registry Number" is_a: CHEBI:35273 is_a: CHEBI:24858 [Term] id: CHEBI:59849 name: ecothiopate iodide def: "The iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate." [] synonym: "2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "iodure d'ecothiopate" RELATED INN [ChemIDplus:] synonym: "(2-mercaptoethyl)trimethylammonium iodidie O,O-diethyl phosphorothioate" RELATED [ChEBI:] synonym: "diethoxyphosphoryl-thiocholine iodide" RELATED [ChemIDplus:] synonym: "2-[(diethoxyphosphinyl)thio]-N,N,N-trimethylethanaminium iodide" RELATED [ChEBI:] synonym: "ioduro de ecotiopato" RELATED INN [ChemIDplus:] synonym: "S-(2-(N,N,N-trimethylammonio)ethyl) O,O-diethylphosphorothiolate iodide" RELATED [ChemIDplus:] synonym: "diethoxyphosphinylthiocholine iodide" RELATED [ChEBI:] synonym: "S-(2-dimethylaminoethyl)-O,O-diethylphosphorothioate methiodide" RELATED [ChemIDplus:] synonym: "ecothiopati iodidum" RELATED INN [ChemIDplus:] synonym: "ecothiopate iodide" RELATED INN [KEGG DRUG:] synonym: "S-beta-dimethylaminoethyl-O,O-diethylthionophosphate methiodide" RELATED [ChEBI:] synonym: "O,O-diethyl S-2-trimethylammonium ethylphosphonothiolate iodide" RELATED [ChemIDplus:] synonym: "N-(2-(diethoxyphosphinylthio)ethyl)trimethylammonium iodide" RELATED [ChemIDplus:] synonym: "ecothiophate iodide" RELATED [ChemIDplus:] synonym: "2-diethoxy-phosphinylthioethyl-trimethylammonium iodide" RELATED [ChemIDplus:] synonym: "C9H23INO3PS" RELATED FORMULA [ChEBI:] synonym: "[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVXQHPWHMXOFRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:513-10-0 "CAS Registry Number" xref: KEGG DRUG:513-10-0 "CAS Registry Number" xref: KEGG DRUG:D02193 "KEGG DRUG" xref: DrugBank:DB01057 "DrugBank" xref: Patent:US2911430 "Patent" xref: Beilstein:3762945 "Beilstein Registry Number" is_a: CHEBI:24858 relationship: has_part CHEBI:4753 relationship: has_role CHEBI:39456 is_a: CHEBI:35273 relationship: has_role CHEBI:37733 relationship: has_role CHEBI:51068 [Term] id: CHEBI:30417 name: astatide def: "An elemental astatine that has formula At." [] 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=1S/At/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDAZFUUMKCQRLN-UHFFFAOYSA-N" RELATED InChIKey [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:33958 name: halide salt synonym: "halides" RELATED [ChEBI:] synonym: "halide salts" RELATED [ChEBI:] relationship: has_part CHEBI:16042 is_a: CHEBI:24866 is_a: CHEBI:37578 [Term] id: CHEBI:46714 name: halide mineral synonym: "halides" RELATED [ChEBI:] synonym: "halide minerals" RELATED [ChEBI:] is_a: CHEBI:46662 is_a: CHEBI:33958 [Term] id: CHEBI:46713 name: fluorite synonym: "Fluorit" RELATED [ChEBI:] synonym: "fluorspar" RELATED [ChemIDplus:] synonym: "Flussspat" RELATED [ChEBI:] 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: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 relationship: has_part CHEBI:37994 is_a: CHEBI:33958 [Term] id: CHEBI:30030 name: auride(1-) def: "An elemental gold that has formula Au." [] 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=1S/Au/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLBIBGCHGHXZDD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33429 is_a: CHEBI:33970 [Term] id: CHEBI:30166 name: boride(1-) def: "A monoatomic boron that has formula B." [] synonym: "boride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron anion" RELATED [NIST Chemistry WebBook:] synonym: "B(-)" RELATED [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGLYHUVZMIRFNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:18869-19-7 "CAS Registry Number" xref: Gmelin:14907 "Gmelin Registry Number" is_a: CHEBI:33429 is_a: CHEBI:33610 [Term] id: CHEBI:29435 name: carbide(1-) def: "A monoatomic carbon that has formula C." [] synonym: "C(-)" RELATED [IUPAC:] synonym: "carbide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTNCBHBYULLTCL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33419 is_a: CHEBI:33429 [Term] id: CHEBI:33010 name: chromide(1-) def: "A chromium ion that has formula Cr." [] synonym: "chromium anion" RELATED [NIST Chemistry WebBook:] synonym: "chromide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(-)" RELATED [IUPAC:] synonym: "chromide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAVSLMYESNIBIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19498-56-7 "CAS Registry Number" xref: Gmelin:75150 "Gmelin Registry Number" is_a: CHEBI:33429 is_a: CHEBI:61310 [Term] id: CHEBI:29104 name: kalide def: "An elemental potassium that has formula K." [] synonym: "kalide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "kalide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Potassium anion" RELATED [NIST Chemistry WebBook:] synonym: "K(-)" RELATED [IUPAC:] synonym: "kalide" EXACT IUPAC_NAME [IUPAC:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "[K-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWWOIRWVTCLRBA-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A monoatomic monoanion that has formula Li." [] synonym: "lithide" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium anion" RELATED [NIST Chemistry WebBook:] synonym: "Li(-)" RELATED [IUPAC:] synonym: "lithide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[Li-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSRVKRSRQFOUEF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14808-04-9 "CAS Registry Number" is_a: CHEBI:33429 [Term] id: CHEBI:29102 name: natride def: "An elemental sodium that has formula Na." [] synonym: "sodium anion" RELATED [NIST Chemistry WebBook:] synonym: "natride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(-)" RELATED [IUPAC:] synonym: "natride(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "natride" EXACT IUPAC_NAME [IUPAC:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "[Na-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGHZEYNQYAORP-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "An elemental silicon that has formula Si." [] synonym: "silicide(-I)" RELATED [IUPAC:] synonym: "Si(-)" RELATED [IUPAC:] synonym: "Silicon anion" RELATED [NIST Chemistry WebBook:] synonym: "silicide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJELPJZFDFLHEY-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A monoatomic phosphorus that has formula P." [] synonym: "phosphorus anion" RELATED [NIST Chemistry WebBook:] synonym: "phosphide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P(-)" RELATED [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFZANLXOAFSSGC-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A rubidium molecular entity that has formula Rb." [] synonym: "rubidide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidide" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb(-)" RELATED [IUPAC:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rb/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKTONJJWIAOTTR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37126 is_a: CHEBI:33429 [Term] id: CHEBI:33503 name: francide def: "A francium molecular entity that has formula Fr." [] synonym: "francide" EXACT IUPAC_NAME [IUPAC:] synonym: "francide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr(-)" RELATED [IUPAC:] synonym: "francide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "[Fr-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fr/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUSFFYFNBTCET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37129 is_a: CHEBI:33429 [Term] id: CHEBI:37130 name: caeside def: "A caesium molecular entity that has formula Cs." [] synonym: "caeside(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd(-)" RELATED [IUPAC:] synonym: "caeside" EXACT IUPAC_NAME [IUPAC:] synonym: "caeside(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cs/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFFJFSFVERDMBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33429 is_a: CHEBI:37128 [Term] id: CHEBI:37254 name: zincide def: "A zinc ion that has formula Zn." [] synonym: "zincide" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc anion" RELATED [NIST Chemistry WebBook:] synonym: "Zn(-)" RELATED [IUPAC:] synonym: "zincide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(1-)" RELATED [ChemIDplus:] synonym: "zincide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLZNUWLGDSEQA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:19229-95-9 "CAS Registry Number" xref: ChemIDplus:19229-95-9 "CAS Registry Number" is_a: CHEBI:27365 is_a: CHEBI:33429 [Term] id: CHEBI:50086 name: monoatomic tetraanion synonym: "monoatomic tetraanions" RELATED [ChEBI:] synonym: "[*-4]" RELATED SMILES [ChEBI:] is_a: CHEBI:23905 [Term] id: CHEBI:30556 name: germide(4-) def: "A monoatomic tetraanion that has formula Ge." [] synonym: "germide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge(4-)" RELATED [IUPAC:] synonym: "germide" RELATED [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge-4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ge/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JDUHXLSMNANTJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50086 is_a: CHEBI:50087 [Term] id: CHEBI:23906 name: monoatomic cation synonym: "monoatomic cations" RELATED [ChEBI:] is_a: CHEBI:24867 is_a: CHEBI:36916 [Term] id: CHEBI:30412 name: monoatomic dication alt_id: CHEBI:4665 alt_id: CHEBI:23856 synonym: "divalent cation" RELATED [UniProt:] synonym: "monoatomic dications" RELATED [ChEBI:] synonym: "Divalent cation" RELATED [KEGG COMPOUND:] synonym: "divalent inorganic cations" RELATED [ChEBI:] synonym: "[*++]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00572 "KEGG COMPOUND" is_a: CHEBI:23906 [Term] id: CHEBI:33316 name: helium(2+) def: "A monoatomic helium that has formula He." [] synonym: "helium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He(2+)" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-UHFFFAOYSA-N" RELATED InChIKey [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-particle" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-particle" EXACT [IUPAC:] synonym: "alpha" RELATED [IUPAC:] synonym: "helium-4(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(4)He(2+)" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[4He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/q+2/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:53474 "Gmelin Registry Number" is_a: CHEBI:33252 is_a: CHEBI:33316 [Term] id: CHEBI:30219 name: helium-4 atom 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: "helium-4" RELATED [ChEBI:] synonym: "(4)He" RELATED [IUPAC:] synonym: "helium-4" EXACT IUPAC_NAME [IUPAC:] synonym: "(4)2He" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[4He]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:14207 "Gmelin Registry Number" is_a: CHEBI:30217 relationship: has_part CHEBI:30216 [Term] id: CHEBI:30220 name: helion def: "Nucleus of the (3)He atom." [] synonym: "(3)He(2+)" RELATED [IUPAC:] synonym: "helion" EXACT IUPAC_NAME [IUPAC:] synonym: "h" RELATED [IUPAC:] synonym: "helium-3(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[3He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/He/q+2/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33252 is_a: CHEBI:33316 [Term] id: CHEBI:30218 name: helium-3 atom 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: "helium-3" RELATED [ChEBI:] synonym: "(3)He" RELATED [IUPAC:] synonym: "(3)2He" 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=1S/He/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-BJUDXGSMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14762-55-1 "CAS Registry Number" xref: Gmelin:14208 "Gmelin Registry Number" is_a: CHEBI:30217 relationship: has_part CHEBI:30220 [Term] id: CHEBI:37136 name: barium(2+) alt_id: CHEBI:34552 alt_id: CHEBI:32593 alt_id: CHEBI:49494 def: "A barium cation that has formula Ba." [] synonym: "Ba(2+)" RELATED [UniProt:] synonym: "Ba2+" RELATED [KEGG COMPOUND:] synonym: "Barium" RELATED [KEGG COMPOUND:] synonym: "barium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba(2+)" RELATED [IUPAC:] synonym: "BARIUM ION" RELATED [PDBeChem:] synonym: "Ba" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ba++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDFCIPNJCBUZJN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13881 "KEGG COMPOUND" xref: Gmelin:6848 "Gmelin Registry Number" xref: ChemIDplus:22541-12-4 "CAS Registry Number" xref: PDBeChem:BA "PDBeChem" is_a: CHEBI:39125 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:48775 name: cadmium(2+) alt_id: CHEBI:48773 alt_id: CHEBI:3290 def: "A divalent metal cation that has formula Cd." [] synonym: "Cd(2+)" RELATED [UniProt:] synonym: "CADMIUM ION" RELATED [PDBeChem:] synonym: "cadmium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd2+" RELATED [KEGG COMPOUND:] synonym: "cadmium, ion (Cd2+)" RELATED [ChemIDplus:] synonym: "cadmium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd(2+)" RELATED [IUPAC:] synonym: "Cd" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cd++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLZRMCYVCSSEQC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CD "PDBeChem" xref: KEGG COMPOUND:C01413 "KEGG COMPOUND" xref: Gmelin:6851 "Gmelin Registry Number" xref: ChemIDplus:22537-48-0 "CAS Registry Number" is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:33006 name: chromium(2+) def: "A chromium cation that has formula Cr." [] synonym: "chromium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromous ion" RELATED [ChemIDplus:] synonym: "chromium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(2+)" RELATED [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UZEDIBTVIIJELN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6854 "Gmelin Registry Number" xref: ChemIDplus:22541-79-3 "CAS Registry Number" is_a: CHEBI:30412 is_a: CHEBI:33516 is_a: CHEBI:60240 [Term] id: CHEBI:49588 name: europium(2+) alt_id: CHEBI:49587 alt_id: CHEBI:32997 def: "A divalent metal cation that has formula Eu." [] synonym: "EUROPIUM ION" RELATED [PDBeChem:] synonym: "europium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Eu(2+)" RELATED [IUPAC:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[Eu++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Eu/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGVUQZZTJGLWJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:EU "PDBeChem" xref: Gmelin:6844 "Gmelin Registry Number" is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:30549 name: germanium(2+) def: "A divalent metal cation that has formula Ge." [] synonym: "germanium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge(2+)" RELATED [IUPAC:] synonym: "germanium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ge/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMJFOQOIQKIVNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:30724 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:49807 name: lead(2+) alt_id: CHEBI:30179 alt_id: CHEBI:49804 def: "A lead cation that has formula Pb." [] synonym: "lead(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb(2+)" RELATED [IUPAC:] synonym: "lead(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Lead, ion (Pb2+)" RELATED [ChemIDplus:] synonym: "lead(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "LEAD (II) ION" RELATED [PDBeChem:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[Pb++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RVPVRDXYQKGNMQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6861 "Gmelin Registry Number" xref: ChemIDplus:14280-50-3 "CAS Registry Number" xref: PDBeChem:PB "PDBeChem" is_a: CHEBI:60252 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:31767 name: lead diacetate def: "A lead coordination entity that has formula 2C2H3O2.Pb." [] synonym: "Bleidiazetat" RELATED [ChEBI:] synonym: "Bleidiacetat" RELATED [ChEBI:] synonym: "lead diacetate" EXACT [ChemIDplus:] synonym: "lead acetate" RELATED [ChemIDplus:] synonym: "lead acetate (anhydrous)" RELATED [ChemIDplus:] synonym: "Blei(II)-azetat" RELATED [ChEBI:] synonym: "salt of Saturn" RELATED [ChEBI:] synonym: "Bleizucker" RELATED [ChEBI:] synonym: "sugar of lead" RELATED [ChemIDplus:] synonym: "plumbous acetate" RELATED [ChemIDplus:] synonym: "lead(2+) acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(acetato-kappa(2)O,O')lead" EXACT IUPAC_NAME [IUPAC:] 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=1S/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GUWSLQUAAYEZAF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1099661 "Beilstein Registry Number" xref: Beilstein:6919265 "Beilstein Registry Number" xref: Gmelin:1042008 "Gmelin Registry Number" xref: KEGG DRUG:D01945 "KEGG DRUG" xref: KEGG COMPOUND:301-04-2 "CAS Registry Number" xref: Gmelin:21797 "Gmelin Registry Number" xref: Gmelin:327405 "Gmelin Registry Number" xref: ChemIDplus:301-04-2 "CAS Registry Number" relationship: has_role CHEBI:24852 relationship: has_part CHEBI:49807 is_a: CHEBI:37185 [Term] id: CHEBI:33112 name: lead diacetate trihydrate def: "A lead coordination entity that has formula C4H12O7Pb." [] synonym: "lead diacetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead acetate trihydrate" RELATED [ChemIDplus:] synonym: "lead(II) acetate trihydrate" RELATED [ChemIDplus:] synonym: "lead diacetate trihydrate" EXACT [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=1S/2C2H4O2.3H2O.Pb/c2*1-2(3)4;;;;/h2*1H3,(H,3,4);3*1H2;/q;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MCEUZMYFCCOOQO-UHFFFAOYSA-L" RELATED InChIKey [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 relationship: has_part CHEBI:31767 [Term] id: CHEBI:30475 name: tin(2+) def: "A divalent metal cation that has formula Sn." [] synonym: "Sn(2+)" RELATED [IUPAC:] synonym: "tin(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Tin, ion (Sn2+)" RELATED [ChemIDplus:] synonym: "tin(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IUTCEZPPWBHGIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-90-8 "CAS Registry Number" xref: Gmelin:6867 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:30691 name: osmium(2+) def: "A divalent metal cation that has formula Os." [] synonym: "osmium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Os(2+)" RELATED [IUPAC:] synonym: "osmium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Os/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MQZFZDIZKWNWFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:104915 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:49832 name: platinum(2+) alt_id: CHEBI:29787 alt_id: CHEBI:49831 def: "A divalent metal cation that has formula Pt." [] synonym: "platinum, ion (Pt2+)" RELATED [ChemIDplus:] synonym: "platinum(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt(2+)" RELATED [IUPAC:] synonym: "PLATINUM (II) ION" RELATED [PDBeChem:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pt/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HRGDZIGMBDGFTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:53480 "Gmelin Registry Number" xref: ChemIDplus:22542-10-5 "CAS Registry Number" xref: PDBeChem:PT "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:30686 name: ruthenium(2+) def: "A divalent metal cation that has formula Ru." [] synonym: "Ruthenium, ion(2+)" RELATED [ChemIDplus:] synonym: "ruthenium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru(2+)" RELATED [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ru/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YAYGSLOSTXKUBW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-59-9 "CAS Registry Number" xref: Gmelin:85872 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:32993 name: uranium(2+) def: "An uranium cation that has formula U." [] synonym: "uranium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "U(2+)" RELATED [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=APTCBRLTBRHWIW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:203187 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:33500 is_a: CHEBI:60240 [Term] id: CHEBI:33004 name: vanadium(2+) def: "A vanadium cation that has formula V." [] synonym: "V(2+)" RELATED [IUPAC:] synonym: "vanadium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(2+), ion" RELATED [ChemIDplus:] synonym: "vanadium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BLSRSXLJVJVBIK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15121-26-3 "CAS Registry Number" xref: Gmelin:6864 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:35172 is_a: CHEBI:60240 [Term] id: CHEBI:49978 name: yttrium(2+) alt_id: CHEBI:33334 alt_id: CHEBI:49977 def: "A divalent metal cation that has formula Y." [] synonym: "yttrium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Y(2+)" RELATED [ChEBI:] synonym: "yttrium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "YTTRIUM ION" RELATED [PDBeChem:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[Y++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Y/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAJPZYFHSCFBCI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:369730 "Gmelin Registry Number" xref: PDBeChem:Y1 "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:35104 name: strontium(2+) alt_id: CHEBI:34982 alt_id: CHEBI:49891 alt_id: CHEBI:33514 def: "A strontium cation that has formula Sr." [] synonym: "Sr(2+)" RELATED [UniProt:] synonym: "Strontium" RELATED [KEGG COMPOUND:] synonym: "Sr2+" RELATED [KEGG COMPOUND:] synonym: "STRONTIUM ION" RELATED [PDBeChem:] synonym: "strontium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sr(2+)" RELATED [IUPAC:] synonym: "Sr" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Sr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sr/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWYYWQHXAPXYMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6868 "Gmelin Registry Number" xref: KEGG COMPOUND:C13884 "KEGG COMPOUND" xref: PDBeChem:SR "PDBeChem" xref: ChemIDplus:22537-39-9 "CAS Registry Number" xref: NIST Chemistry WebBook:22537-39-9 "CAS Registry Number" is_a: CHEBI:39129 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:30502 name: beryllium(2+) def: "A beryllium cation that has formula Be." [] synonym: "beryllium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Be(2+)" RELATED [IUPAC:] synonym: "beryllium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWOSZCQLSAMRQW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6849 "Gmelin Registry Number" xref: ChemIDplus:22537-20-8 "CAS Registry Number" is_a: CHEBI:30412 is_a: CHEBI:39132 is_a: CHEBI:60240 [Term] id: CHEBI:53473 name: beryllium sulfate def: "A compound of beryllium and sulfate in which the ratio of beryllium (in the +2 oxidation state) to sulfate is 1:1." [] synonym: "Beryllium sulfate" EXACT [ChemIDplus:] synonym: "beryllium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "BeSO4" RELATED [NIST Chemistry WebBook:] synonym: "Beryllium sulphate" RELATED [ChemIDplus:] synonym: "BeO4S" RELATED FORMULA [ChEBI:] synonym: "[Be++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQHXBDOEECKORE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: CiteXplore:2469014 "PubMed citation" xref: CiteXplore:11423174 "PubMed citation" xref: CiteXplore:8991630 "PubMed citation" xref: CiteXplore:18768897 "PubMed citation" xref: NIST Chemistry WebBook:13510-49-1 "CAS Registry Number" xref: Reaxys:13316867 "Reaxys Registry Number" xref: CiteXplore:11897645 "PubMed citation" xref: Gmelin:8296 "Gmelin Registry Number" xref: CiteXplore:16951350 "PubMed citation" xref: CiteXplore:18250483 "PubMed citation" xref: ChemIDplus:13510-49-1 "CAS Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:30502 [Term] id: CHEBI:53502 name: beryllium sulfate tetrahydrate def: "A hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4." [] synonym: "Beryllium sulfate tetrahydrate" EXACT [ChemIDplus:] synonym: "beryllium sulfate tetrahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Beryllium sulphate tetrahydrate" RELATED [ChemIDplus:] synonym: "Beryllium sulfate, tetrahydrate (1:1:4)" RELATED [ChemIDplus:] synonym: "Beryllium monosulfate tetrahydrate" RELATED [ChemIDplus:] synonym: "beryllium sulfate--water (1/4)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH8O8S" RELATED FORMULA [ChEBI:] synonym: "[Be++].O.O.O.O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DIMYTQPLZWDZFE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: ChemIDplus:7787-56-6 "CAS Registry Number" xref: Gmelin:38154 "Gmelin Registry Number" xref: Reaxys:16702373 "Reaxys Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:53473 [Term] id: CHEBI:37286 name: gadolinium(2+) def: "An elemental gadolinium that has formula Gd." [] synonym: "gadolinium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(2+)" RELATED [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=1S/Gd/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVTDZAPQOTUWGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:336961 "Gmelin Registry Number" is_a: CHEBI:37285 is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:37317 name: lanthanum(2+) def: "A lanthanum molecular entity that has formula La." [] synonym: "lanthanum(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "La(2+)" RELATED [IUPAC:] synonym: "lanthanum(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[La++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/La/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRFPZGRQQKMEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17246 "Gmelin Registry Number" is_a: CHEBI:37215 is_a: CHEBI:30412 is_a: CHEBI:60240 [Term] id: CHEBI:60871 name: selenium(2+) def: "The selenium ion with two positive charges." [] synonym: "Se2+" RELATED [SUBMITTER:] synonym: "selenium dication" RELATED [ChEBI:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "[Se++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4Se/h1H4/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZZGESKVVWXPMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:60250 is_a: CHEBI:30412 [Term] id: CHEBI:29108 name: calcium(2+) alt_id: CHEBI:22988 alt_id: CHEBI:48760 alt_id: CHEBI:3308 def: "A calcium cation that has formula Ca." [] synonym: "calcium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:] synonym: "Ca(2+)" RELATED [UniProt:] synonym: "calcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CALCIUM ION" RELATED [PDBeChem:] synonym: "Ca(2+)" RELATED [IUPAC:] synonym: "Ca2+" RELATED [KEGG COMPOUND:] synonym: "calcium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHPQYMZQTOCNFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:6850 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14127-61-8 "CAS Registry Number" xref: ChemIDplus:14127-61-8 "CAS Registry Number" xref: PDBeChem:CA "PDBeChem" xref: KEGG COMPOUND:C00076 "KEGG COMPOUND" is_a: CHEBI:39123 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:18420 name: magnesium(2+) alt_id: CHEBI:6635 alt_id: CHEBI:25112 alt_id: CHEBI:13379 alt_id: CHEBI:49736 def: "A magnesium cation that has formula Mg." [] synonym: "magnesium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium, ion (Mg(2+))" RELATED [ChemIDplus:] synonym: "magnesium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg2+" RELATED [KEGG COMPOUND:] synonym: "magnesium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg(2+)" RELATED [IUPAC:] synonym: "MAGNESIUM ION" RELATED [PDBeChem:] synonym: "Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVVSXFLKOJNIY-UHFFFAOYSA-N" RELATED InChIKey [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: PDBeChem:MG "PDBeChem" is_a: CHEBI:39127 is_a: CHEBI:60240 is_a: CHEBI:30412 [Term] id: CHEBI:48828 name: cobalt(2+) alt_id: CHEBI:48827 alt_id: CHEBI:23337 def: "A cobalt cation that has formula Co." [] synonym: "Co(2+)" RELATED [UniProt:] synonym: "COBALT (II) ION" RELATED [PDBeChem:] synonym: "cobalt(II) cation" RELATED [ChEBI:] synonym: "Co2+" RELATED [ChEBI:] synonym: "cobalt(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(2+) ion" RELATED [ChEBI:] synonym: "cobalt(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobaltous ion" RELATED [ChEBI:] synonym: "cobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "[Co++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLJKHNWPARRRJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CO "PDBeChem" xref: ChemIDplus:22541-53-3 "CAS Registry Number" xref: Gmelin:6853 "Gmelin Registry Number" is_a: CHEBI:60240 is_a: CHEBI:23336 is_a: CHEBI:30412 [Term] id: CHEBI:53470 name: cobalt(2+) sulfate def: "A compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1." [] synonym: "Cobalt monosulfate" RELATED [ChemIDplus:] synonym: "cobalt(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt Brown" RELATED [ChemIDplus:] synonym: "Cobalt sulfate" RELATED [ChemIDplus:] synonym: "CoSO4" RELATED [ChemIDplus:] synonym: "Cobaltous sulfate" RELATED [ChemIDplus:] synonym: "Cobalt(II) sulfate" RELATED [ChemIDplus:] synonym: "Cobalt (2+) sulfate" RELATED [NIST Chemistry WebBook:] synonym: "CoO4S" RELATED FORMULA [ChEBI:] synonym: "[Co++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KTVIXTQDYHMGHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:270126 "Gmelin Registry Number" xref: CiteXplore:2415590 "PubMed citation" xref: Gmelin:8292 "Gmelin Registry Number" xref: ChemIDplus:10124-43-3 "CAS Registry Number" xref: Gmelin:268815 "Gmelin Registry Number" xref: Gmelin:270959 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10124-43-3 "CAS Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:48828 [Term] id: CHEBI:29036 name: copper(2+) alt_id: CHEBI:23380 alt_id: CHEBI:20882 alt_id: CHEBI:49550 def: "A copper cation that has formula Cu." [] synonym: "copper, ion (Cu2+)" RELATED [ChemIDplus:] synonym: "Cu(2+)" RELATED [UniProt:] synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) cation" RELATED [ChEBI:] synonym: "cupric ion" RELATED [ChEBI:] synonym: "Cu2+" RELATED [ChEBI:] synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu(II)" RELATED [ChEBI:] synonym: "COPPER (II) ION" RELATED [PDBeChem:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JPVYNHNXODAKFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15158-11-9 "CAS Registry Number" xref: Gmelin:6855 "Gmelin Registry Number" xref: PDBeChem:CU "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:23378 is_a: CHEBI:30412 [Term] id: CHEBI:23414 name: copper(2+) sulfate def: "A metal sulfate compound having copper(2+) as the counterion." [] synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "copper sulfate" RELATED [ChemIDplus:] synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "cupric sulfate anhydrous" RELATED [ChemIDplus:] synonym: "CuSO4" RELATED [IUPAC:] synonym: "Cupric sulfate" RELATED [ChemIDplus:] synonym: "CuO4S" RELATED FORMULA [ChEBI:] synonym: "[Cu++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARUVKPQLZAKDPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-98-7 "CAS Registry Number" xref: Gmelin:8294 "Gmelin Registry Number" xref: CiteXplore:8566016 "PubMed citation" xref: CiteXplore:10469300 "PubMed citation" relationship: has_part CHEBI:29036 is_a: CHEBI:51336 [Term] id: CHEBI:31440 name: copper(2+) sulfate pentahydrate alt_id: CHEBI:370227 def: "The pentahydrate of copper(2+) sulfate." [] synonym: "CuSO4.5H2O" RELATED [IUPAC:] synonym: "copper(2+) sulfate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "cupric sulfate pentahydrate" RELATED [ChemIDplus:] synonym: "copper(II) sulfate, pentahydrate" RELATED [ChemIDplus:] 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: "CuSO4" RELATED [ChEMBL:] synonym: "O4S.Cu.5H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CuO4S.5H2O" RELATED FORMULA [ChEBI:] 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=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JZCCFEFSEZPSOG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-99-8 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" xref: KEGG COMPOUND:C12279 "KEGG COMPOUND" xref: ChEMBL:3351847 "PubMed citation" relationship: has_part CHEBI:23414 is_a: CHEBI:35505 is_a: CHEBI:51336 relationship: has_part CHEBI:121741 [Term] id: CHEBI:121741 name: copper sulphate(5.H2O) is_a: CHEBI:51336 relationship: has_part CHEBI:29036 [Term] id: CHEBI:29033 name: iron(2+) alt_id: CHEBI:34754 alt_id: CHEBI:13321 alt_id: CHEBI:24876 alt_id: CHEBI:13319 alt_id: CHEBI:21129 alt_id: CHEBI:49599 def: "An iron cation that has formula Fe." [] synonym: "iron ion(2+)" RELATED [ChemIDplus:] synonym: "iron(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(2+)" RELATED [UniProt:] synonym: "iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2+" RELATED [KEGG COMPOUND:] synonym: "Fe(II)" RELATED [KEGG COMPOUND:] synonym: "Ferrous ion" RELATED [KEGG COMPOUND:] synonym: "Iron(2+)" EXACT [KEGG COMPOUND:] synonym: "FE (II) ION" RELATED [PDBeChem:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Fe++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWYNVVGOOAEACU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15438-31-0 "CAS Registry Number" xref: Gmelin:6845 "Gmelin Registry Number" xref: KEGG COMPOUND:C14818 "KEGG COMPOUND" xref: PDBeChem:FE2 "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:24875 is_a: CHEBI:30412 [Term] id: CHEBI:29035 name: manganese(2+) alt_id: CHEBI:49749 alt_id: CHEBI:25156 alt_id: CHEBI:21435 def: "A manganese cation that has formula Mn." [] synonym: "manganese(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(II)" RELATED [ChemIDplus:] synonym: "Mn(2+)" RELATED [UniProt:] synonym: "manganese, ion (Mn2+)" RELATED [ChemIDplus:] synonym: "manganous ion" RELATED [ChemIDplus:] synonym: "MANGANESE (II) ION" RELATED [PDBeChem:] 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=1S/Mn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=WAEMQWOKJMHJLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16397-91-4 "CAS Registry Number" xref: Gmelin:6858 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16397-91-4 "CAS Registry Number" xref: PDBeChem:MN "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:30412 is_a: CHEBI:25155 [Term] id: CHEBI:16793 name: mercury(2+) alt_id: CHEBI:5714 alt_id: CHEBI:13370 alt_id: CHEBI:25200 alt_id: CHEBI:49640 alt_id: CHEBI:25199 def: "A mercury cation that has formula Hg." [] synonym: "Hg(2+)" RELATED [IUPAC:] synonym: "mercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg2+" RELATED [KEGG COMPOUND:] synonym: "mercury(II)" RELATED [ChEBI:] synonym: "MERCURY (II) ION" RELATED [PDBeChem:] synonym: "mercuric ion" RELATED [ChEBI:] synonym: "mercury(II) cation" RELATED [ChEBI:] synonym: "mercury(2+) ion" RELATED [ChEBI:] synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Hg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQPIGGFYSBELGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00703 "KEGG COMPOUND" xref: ChEBI:c0096 "UM-BBD compID" xref: PDBeChem:HG "PDBeChem" is_a: CHEBI:60240 is_a: CHEBI:25197 is_a: CHEBI:30412 [Term] id: CHEBI:49786 name: nickel(2+) alt_id: CHEBI:49785 alt_id: CHEBI:25517 def: "An ion of nickel carrying a double positive charge." [] synonym: "Ni(2+)" RELATED [UniProt:] synonym: "NICKEL (II) ION" RELATED [PDBeChem:] synonym: "nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel, ion (Ni2+)" RELATED [ChemIDplus:] synonym: "nickelous ion" RELATED [ChEBI:] synonym: "Ni2+" RELATED [KEGG COMPOUND:] synonym: "Ni(2+)" RELATED [IUPAC:] synonym: "nickel(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VEQPNABPJHWNSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20456924 "PubMed citation" xref: PDBeChem:NI "PDBeChem" xref: Gmelin:6859 "Gmelin Registry Number" xref: ChemIDplus:14701-22-5 "CAS Registry Number" is_a: CHEBI:60240 is_a: CHEBI:25516 is_a: CHEBI:30412 [Term] id: CHEBI:53001 name: nickel sulfate def: "A metal sulfate compound having nickel(2+) as the counterion." [] synonym: "Nickel sulfate" EXACT [ChemIDplus:] synonym: "nickel(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel sulfate(1:1)" RELATED [ChemIDplus:] synonym: "Nickel sulphate" RELATED [ChemIDplus:] synonym: "NiSO4" RELATED [IUPAC:] synonym: "Nickel(II) sulfate (1:1)" RELATED [ChemIDplus:] synonym: "nickel(II) sulfate" RELATED [IUPAC:] synonym: "NiO4S" RELATED FORMULA [ChEBI:] synonym: "[Ni++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGQLOGILCSXPEA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11207315 "PubMed citation" xref: CiteXplore:10444250 "PubMed citation" xref: CiteXplore:8991630 "PubMed citation" xref: CiteXplore:11851891 "PubMed citation" xref: CiteXplore:1694310 "PubMed citation" xref: CiteXplore:2415590 "PubMed citation" xref: CiteXplore:10444249 "PubMed citation" xref: Reaxys:11329960 "Reaxys Registry Number" xref: CiteXplore:2477914 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: CiteXplore:2026136 "PubMed citation" xref: ChemIDplus:7786-81-4 "CAS Registry Number" xref: CiteXplore:10975816 "PubMed citation" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: CiteXplore:14634084 "PubMed citation" xref: CiteXplore:7687268 "PubMed citation" xref: NIST Chemistry WebBook:7786-81-4 "CAS Registry Number" xref: CiteXplore:10469300 "PubMed citation" xref: CiteXplore:8891004 "PubMed citation" xref: Gmelin:8299 "Gmelin Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:49786 relationship: has_role CHEBI:50904 [Term] id: CHEBI:53437 name: nickel sulfate hexahydrate def: "The hexahydrate of nickel sulfate." [] synonym: "nickel(2+) sulfate--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel sulfate hexahydrate" EXACT [ChemIDplus:] synonym: "Nickel sulphate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel(2+) sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickelous sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel(II) sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel monosulfate hexahydrate" RELATED [ChemIDplus:] synonym: "NiO4S.6H2O" RELATED FORMULA [ChEBI:] synonym: "H12NiO10S" RELATED FORMULA [ChEBI:] synonym: "[Ni++].[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=1S/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RRIWRJBSCGCBID-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8991630 "PubMed citation" xref: Gmelin:22317 "Gmelin Registry Number" xref: CiteXplore:12756270 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: ChemIDplus:10101-97-0 "CAS Registry Number" xref: CiteXplore:14734778 "PubMed citation" is_a: CHEBI:35505 relationship: has_part CHEBI:53001 [Term] id: CHEBI:53504 name: nickel sulfate heptahydrate def: "A hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7." [] synonym: "Nickel(2+) sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "Nickelous sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "Nickel(II) sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "nickel(2+) sulfate heptahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "H14NiO11S" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGKAGKFVPCOHQW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10101-98-1 "CAS Registry Number" xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:10712 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:53001 [Term] id: CHEBI:29105 name: zinc(2+) alt_id: CHEBI:49982 alt_id: CHEBI:49972 alt_id: CHEBI:27368 alt_id: CHEBI:10113 def: "A zinc ion that has formula Zn." [] synonym: "Zn(2+)" RELATED [UniProt:] synonym: "zinc(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc, ion (Zn2+)" RELATED [ChemIDplus:] synonym: "ZINC ION" RELATED [PDBeChem:] synonym: "Zn2+" RELATED [KEGG COMPOUND:] synonym: "Zn(2+)" RELATED [IUPAC:] synonym: "zinc(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc cation" RELATED [IUPAC:] synonym: "Zn(II)" RELATED [KEGG COMPOUND:] synonym: "Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Zn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTFCDOFLOPIGGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23713-49-7 "CAS Registry Number" xref: Gmelin:6869 "Gmelin Registry Number" xref: PDBeChem:ZN "PDBeChem" xref: KEGG COMPOUND:C00038 "KEGG COMPOUND" is_a: CHEBI:60240 is_a: CHEBI:27365 is_a: CHEBI:30412 [Term] id: CHEBI:25213 name: metal cation synonym: "metal cation" EXACT [UniProt:] synonym: "metal cations" RELATED [ChEBI:] is_a: CHEBI:23906 is_a: CHEBI:36915 [Term] id: CHEBI:33504 name: alkali metal cation synonym: "alkali metal cations" RELATED [ChEBI:] is_a: CHEBI:25213 [Term] id: CHEBI:49713 name: lithium(1+) alt_id: CHEBI:49711 alt_id: CHEBI:30143 def: "An alkali metal cation that has formula Li." [] synonym: "Li(+)" RELATED [UniProt:] synonym: "LITHIUM ION" RELATED [PDBeChem:] synonym: "Li(+)" RELATED [IUPAC:] synonym: "Lithium, ion (Li1+)" RELATED [ChemIDplus:] synonym: "lithium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium cation" RELATED [NIST Chemistry WebBook:] synonym: "lithium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium, ion" RELATED [NIST Chemistry WebBook:] synonym: "lithium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[Li+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Li/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBBGRARXTFLTSG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17341-24-1 "CAS Registry Number" xref: Gmelin:15205 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17341-24-1 "CAS Registry Number" xref: PDBeChem:LI "PDBeChem" is_a: CHEBI:25414 is_a: CHEBI:33504 [Term] id: CHEBI:53474 name: lithium sulfate def: "A metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1." [] synonym: "dilithium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithium sulfate" EXACT [KEGG DRUG:] synonym: "Lithium sulphate" RELATED [ChemIDplus:] synonym: "Lithiophor" RELATED [NIST Chemistry WebBook:] synonym: "Dilthium sulfate" RELATED [NIST Chemistry WebBook:] synonym: "Li2SO4" RELATED [NIST Chemistry WebBook:] synonym: "Li2O4S" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=INHCSSUBVCNVSK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:2469014 "PubMed citation" xref: Gmelin:6364 "Gmelin Registry Number" xref: CiteXplore:8991630 "PubMed citation" xref: KEGG DRUG:10377-48-7 "CAS Registry Number" xref: KEGG DRUG:D08137 "KEGG DRUG" xref: Reaxys:11242643 "Reaxys Registry Number" xref: ChemIDplus:10377-48-7 "CAS Registry Number" xref: NIST Chemistry WebBook:10377-48-7 "CAS Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:49713 relationship: has_role CHEBI:35469 [Term] id: CHEBI:29101 name: sodium(1+) alt_id: CHEBI:26717 alt_id: CHEBI:49766 alt_id: CHEBI:9175 def: "An elemental sodium that has formula Na." [] synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(+)" RELATED [UniProt:] synonym: "SODIUM ION" RELATED [PDBeChem:] synonym: "Na+" RELATED [KEGG COMPOUND:] synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(+)" RELATED [IUPAC:] synonym: "Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKNQFGJONOIPTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15196 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17341-25-2 "CAS Registry Number" xref: ChemIDplus:17341-25-2 "CAS Registry Number" xref: PDBeChem:NA "PDBeChem" xref: KEGG COMPOUND:C01330 "KEGG COMPOUND" is_a: CHEBI:33504 is_a: CHEBI:37246 is_a: CHEBI:25414 [Term] id: CHEBI:26714 name: sodium salt synonym: "Natriumsalze" RELATED [ChEBI:] synonym: "Natriumsalz" RELATED [ChEBI:] synonym: "sodium salts" RELATED [ChEBI:] is_a: CHEBI:26712 is_a: CHEBI:35479 relationship: has_part CHEBI:29101 [Term] id: CHEBI:37586 name: sodium phosphate synonym: "sodium phosphate" EXACT [ChemIDplus:] synonym: "phosphoric acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphates" RELATED [ChEBI:] 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 def: "A sodium phosphate that has formula H2NaO4P." [] synonym: "monosodium phosphate" RELATED [ChemIDplus:] synonym: "sodium dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoric acid, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium phosphate, monobasic" RELATED [ChemIDplus:] synonym: "NaH2PO4" RELATED [IUPAC:] synonym: "sodium dihydrogen phosphate" RELATED [NIST Chemistry WebBook:] synonym: "sodium phosphate monobasic anhydrous" RELATED [ChemIDplus:] synonym: "H2NaO4P" RELATED FORMULA [ChEBI:] synonym: "[Na+].OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPJDKMHJJGVTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7558-80-7 "CAS Registry Number" xref: Gmelin:12533 "Gmelin Registry Number" xref: ChemIDplus:7558-80-7 "CAS Registry Number" is_a: CHEBI:37586 [Term] id: CHEBI:34683 name: disodium hydrogenphosphate def: "A sodium phosphate that has formula HNa2O4P." [] synonym: "disodium monohydrogen phosphate" RELATED [ChemIDplus:] synonym: "Disodium phosphate" RELATED [KEGG COMPOUND:] synonym: "disodium hydrogen phosphate" RELATED [NIST Chemistry WebBook:] synonym: "disodium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2HPO4" RELATED [ChEBI:] synonym: "disodium acid orthophosphate" RELATED [ChemIDplus:] synonym: "Dibasic sodium phosphate" RELATED [KEGG COMPOUND:] synonym: "HNa2O4P" RELATED FORMULA [ChEBI:] synonym: "HO4P.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BNIILDVGGAEEIG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:33547 "Gmelin Registry Number" xref: KEGG COMPOUND:C13558 "KEGG COMPOUND" xref: KEGG COMPOUND:7558-79-4 "CAS Registry Number" xref: ChemIDplus:7558-79-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7558-79-4 "CAS Registry Number" is_a: CHEBI:37586 [Term] id: CHEBI:37583 name: trisodium phosphate def: "A sodium phosphate that has formula Na3O4P." [] synonym: "tribasic sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphate, tribasic" RELATED [ChemIDplus:] synonym: "sodium orthophosphate" RELATED [ChemIDplus:] synonym: "trisodium phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium phosphate" RELATED [NIST Chemistry WebBook:] synonym: "tertiary sodium phosphate" RELATED [ChemIDplus:] synonym: "tertiaeres Natriumphosphat(V)" RELATED [ChEBI:] synonym: "tribasic sodium phosphate" RELATED [ChemIDplus:] synonym: "Na3PO4" RELATED [IUPAC:] synonym: "Trinatriumphosphat" RELATED [ChemIDplus:] synonym: "phosphoric acid trisodium salt" RELATED [ChemIDplus:] synonym: "Na3O4P" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYFMWSXOAZQYPI-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7601-54-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7601-54-9 "CAS Registry Number" xref: Gmelin:13228 "Gmelin Registry Number" is_a: CHEBI:37586 [Term] id: CHEBI:38700 name: organic sodium salt synonym: "organic sodium salts" RELATED [ChEBI:] synonym: "organic sodium salt" EXACT [ChEBI:] is_a: CHEBI:26714 is_a: CHEBI:24868 [Term] id: CHEBI:29377 name: sodium carbonate def: "A carbonate salt that has formula CNa2O3." [] synonym: "sodium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2CO3" RELATED [IUPAC:] synonym: "Natriumkarbonat" RELATED [ChEBI:] synonym: "disodium carbonate" RELATED [NIST Chemistry WebBook:] synonym: "disodium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CNa2O3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CDBYLPFSWZWCQE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:497-19-8 "CAS Registry Number" xref: ChemIDplus:497-19-8 "CAS Registry Number" is_a: CHEBI:38700 is_a: CHEBI:46721 [Term] id: CHEBI:35863 name: monosodium aurothiomalate def: "An organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LTEMOXGFFHXNNS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1211734 "Gmelin Registry Number" 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: "Myochrysine (TN)" RELATED [KEGG DRUG:] synonym: "Gold sodium thiomalate" RELATED [KEGG DRUG:] synonym: "Sodium aurothiomalate" EXACT [KEGG DRUG:] xref: ChemIDplus:12244-57-4 "CAS Registry Number" xref: CiteXplore:445303 "PubMed citation" xref: KEGG DRUG:12244-57-4 "CAS Registry Number" xref: KEGG DRUG:D00992 "KEGG DRUG" relationship: has_role CHEBI:35842 is_a: CHEBI:33971 relationship: has_part CHEBI:35863 relationship: has_part CHEBI:35864 is_a: CHEBI:38700 [Term] id: CHEBI:38699 name: sodium fluoroacetate def: "An organic sodium salt that has formula C2H2FNaO2." [] synonym: "sodium monofluoroacetate" RELATED [ChemIDplus:] synonym: "fluoroacetic acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium fluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumfluoracetat" RELATED [ChemIDplus:] synonym: "C2H2FNaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGFYQVQAXANWJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:470376 "Gmelin Registry Number" xref: Beilstein:3915223 "Beilstein Registry Number" xref: ChemIDplus:62-74-8 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:18172 relationship: has_role CHEBI:33288 [Term] id: CHEBI:35864 name: disodium aurothiomalate def: "An organic monosodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion." [] synonym: "Na2[Au(thiomalate)]" RELATED [ChEBI:] synonym: "disodium [2-(sulfanyl-kappaS)butanedioato(3-)]aurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium thiomalato-S-gold(I)" RELATED [ChEBI:] synonym: "gold sodium thiomalate" RELATED [ChEBI:] synonym: "sodium aurothiomalate" RELATED [ChEBI:] synonym: "disodium thiomalato-S-aurate(I)" RELATED [ChEBI:] synonym: "sodium aurum(I) thiomalate" RELATED [ChEBI:] synonym: "[(1,2-dicarboxyethyl)thio]gold disodium salt" RELATED [ChEBI:] synonym: "C4H3AuNa2O4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VXIHRIQNJCRFQX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1268392 "Gmelin Registry Number" xref: Gmelin:1308855 "Gmelin Registry Number" xref: Reaxys:14647662 "Reaxys Registry Number" is_a: CHEBI:33971 is_a: CHEBI:38700 [Term] id: CHEBI:22868 name: bile salt def: "A sodium salt of the conjugate of any bile acid with either glycine or taurine." [] synonym: "bile salts" RELATED [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:38700 [Term] id: CHEBI:36273 name: sodium glycocholate def: "A bile salt that has formula C26H42NNaO6." [] synonym: "glycocholic acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium glycocholate" EXACT [ChemIDplus:] synonym: "glycocholate sodium" RELATED [ChemIDplus:] synonym: "monosodium glycocholic acid" RELATED [ChemIDplus:] synonym: "N-choloylglycine, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycocholate sodium salt" RELATED [ChemIDplus:] synonym: "C26H42NNaO6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OABYVIYXWMZFFJ-ZUHYDKSRSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:863-57-0 "CAS Registry Number" xref: Beilstein:3854517 "Beilstein Registry Number" is_a: CHEBI:22868 relationship: has_part CHEBI:29746 [Term] id: CHEBI:36276 name: sodium taurocholate def: "A bile salt that has formula C26H44NNaO7S." [] synonym: "taurocholate sodium" RELATED [ChemIDplus:] synonym: "taurocholic acid sodium salt" RELATED [ChemIDplus:] synonym: "taurocholate sodium salt" 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: "monosodium N-choloyltaurinate" RELATED [ChemIDplus:] synonym: "C26H44NNaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JAJWGJBVLPIOOH-IZYKLYLVSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:145-42-6 "CAS Registry Number" xref: Beilstein:3901620 "Beilstein Registry Number" is_a: CHEBI:22868 relationship: has_part CHEBI:36257 [Term] id: CHEBI:30058 name: sodium dicyanoaurate(1-) def: "An organic sodium salt that has formula C2AuN2Na." [] synonym: "sodium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dicyanoaurate" RELATED [ChemIDplus:] synonym: "sodium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na[Au(CN)2]" RELATED [IUPAC:] synonym: "sodium gold(I) cyanide" RELATED [ChemIDplus:] synonym: "sodium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:] synonym: "sodium dicyanoaurate(I)" RELATED [ChemIDplus:] synonym: "C2AuN2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CN.Au.Na/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGYSFIGTWNEYKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1431729 "Gmelin Registry Number" xref: ChemIDplus:15280-09-8 "CAS Registry Number" relationship: has_part CHEBI:49491 is_a: CHEBI:38700 [Term] id: CHEBI:26711 name: sodium cholate def: "A cholate salt that has formula C24H39NaO5." [] synonym: "sodium cholate" EXACT [ChemIDplus:] synonym: "sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholic acid, monosodium salt" RELATED [ChemIDplus:] synonym: "C24H39NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NRHMKIHPTBHXPF-TUJRSCDTSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4289807 "Beilstein Registry Number" xref: ChemIDplus:361-09-1 "CAS Registry Number" is_a: CHEBI:23169 is_a: CHEBI:38700 [Term] id: CHEBI:34659 name: sodium cyanotriphenylborate def: "A tetraorganoborate salt that has formula C19H15BN.Na." [] synonym: "Cyanotriphenylborate" RELATED [KEGG COMPOUND:] synonym: "sodium (cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:] synonym: "sodium (cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (cyano-C)triphenylborate(1-)" RELATED [ChemIDplus:] synonym: "sodium cyanotriphenylborate(1-)" RELATED [ChemIDplus:] synonym: "sodium cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cesignost" RELATED [ChemIDplus:] synonym: "C19H15BN.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QNLQNWKYDWFECJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:14568-16-2 "CAS Registry Number" xref: ChemIDplus:14568-16-2 "CAS Registry Number" xref: Gmelin:245189 "Gmelin Registry Number" xref: KEGG COMPOUND:C13721 "KEGG COMPOUND" xref: Beilstein:3794683 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:38895 is_a: CHEBI:50935 [Term] id: CHEBI:32954 name: sodium acetate def: "An organic sodium salt that has formula C2H3NaO2." [] synonym: "sodium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumazetat" RELATED [ChEBI:] synonym: "sodium acetate anhydrous" RELATED [ChemIDplus:] synonym: "anhydrous sodium acetate" RELATED [ChemIDplus:] synonym: "acetic acid, sodium salt" RELATED [ChemIDplus:] synonym: "C2H3NaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMHLLURERBWHNL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3595639 "Beilstein Registry Number" xref: Gmelin:20502 "Gmelin Registry Number" xref: ChemIDplus:127-09-3 "CAS Registry Number" is_a: CHEBI:38700 [Term] id: CHEBI:32138 name: sodium acetate trihydrate def: "A hydrate that has formula C2H9NaO5." [] synonym: "sodium acetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium acetate trihydrate" EXACT [KEGG COMPOUND:] synonym: "C2H9NaO5" RELATED FORMULA [ChEBI:] synonym: "C2H3O2.Na.3H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H]O[H].[H]O[H].[H]O[H].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYRVGWHSXIMRAB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6131-90-4 "CAS Registry Number" xref: ChemIDplus:6131-90-4 "CAS Registry Number" xref: KEGG COMPOUND:C13247 "KEGG COMPOUND" is_a: CHEBI:35505 relationship: has_part CHEBI:32954 [Term] id: CHEBI:39470 name: disodium alpha-D,alpha-D-digalacturonate def: "An organic sodium salt that has formula C12H16Na2O13." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NTIXLLFKQPXXAX-QMLOBEDSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:39470 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:39473 [Term] id: CHEBI:46692 name: eritoran tetrasodium def: "A lipid As that has formula C66H126N2O19P2.4Na." [] 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: "E5564" RELATED [KEGG DRUG:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FEMINZOAAWPBPP-RHMAUSBNSA-J" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:185954-98-7 "CAS Registry Number" xref: KEGG DRUG:D04043 "KEGG DRUG" xref: ChemIDplus:185954-98-7 "CAS Registry Number" is_a: CHEBI:25051 is_a: CHEBI:38700 [Term] id: CHEBI:39077 name: eosin b def: "An organic sodium salt that has formula C10H8Br2N2O9.2Na." [] synonym: "C.I. Acid Red 91" RELATED [ChemIDplus:] synonym: "Saffrosine" RELATED [ChemIDplus:] synonym: "Dibromodinitrofluorescein sodium" RELATED [ChemIDplus:] synonym: "2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt" EXACT IUPAC_NAME [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(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QGAYMQGSQUXCQO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:548-24-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:38700 [Term] id: CHEBI:46758 name: sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate def: "A N-(sulfoalkyl)piperazine that has formula C8H17N2NaO4S." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RDZTWEVXRGYCFV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75277-39-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:46757 is_a: CHEBI:46851 is_a: CHEBI:46852 [Term] id: CHEBI:4509 name: diclofenac sodium def: "The sodium salt of diclofenac." [] synonym: "sodium diclofenac" 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: "sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate" RELATED [ChemIDplus:] synonym: "sodium (o-(2,6-dichloroanilino)phenyl)acetate" RELATED [ChemIDplus:] synonym: "sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "C14H10Cl2NNaO2" RELATED FORMULA [ChEBI:] synonym: "C14H10Cl2NO2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KPHWPUGNDIVLNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00586 "DrugBank" xref: ChemIDplus:15307-79-6 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: Beilstein:3581138 "Beilstein Registry Number" xref: KEGG DRUG:D00904 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:48311 [Term] id: CHEBI:8070 name: phenobarbital sodium def: "A barbiturate." [] synonym: "5-Ethyl-5-phenylbarbituric acid sodium salt" RELATED [ChemIDplus:] synonym: "Sodium phenobarbital" RELATED [ChemIDplus:] synonym: "Sodium phenobarbitone" RELATED [ChemIDplus:] synonym: "Sodium phenobarbiturate" RELATED [ChemIDplus:] synonym: "Phenyl-aethyl-barbitursaeure natrium" RELATED [ChemIDplus:] synonym: "Luminal sodium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "phenobarbital sodique" RELATED INN [ChemIDplus:] synonym: "Phenobarbital sodium salt" RELATED [ChemIDplus:] synonym: "Sodium luminal" RELATED [ChemIDplus:] synonym: "Sodium 5-ethyl-5-phenylbarbiturate" RELATED [ChemIDplus:] synonym: "Sodium phenylethylmalonylurea" RELATED [ChemIDplus:] synonym: "phenobarbital sodium" RELATED INN [ChemIDplus:] synonym: "sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenobarbitalum natricum" RELATED INN [ChemIDplus:] synonym: "Sodium phenylethylbarbiturate" RELATED [ChemIDplus:] synonym: "C12H11N2NaO3" RELATED FORMULA [ChEBI:] synonym: "C12H11N2O3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].CCC1(C(=O)NC([O-])=NC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WRLGYAWRGXKSKG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57-30-7 "CAS Registry Number" xref: Beilstein:3802044 "Beilstein Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:11994495 "PubMed citation" xref: KEGG DRUG:D00701 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:8069 is_a: CHEBI:22693 [Term] id: CHEBI:6993 name: montelukast sodium def: "An organic sodium salt that has formula C35H35ClNNaO3S." [] synonym: "Singulair" RELATED BRAND_NAME [ChemIDplus:] 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: "Singular" RELATED BRAND_NAME [DrugBank:] synonym: "Montelukast sodium salt" RELATED [Patent:] synonym: "Montair" RELATED BRAND_NAME [DrugBank:] synonym: "Montelukast sodium" EXACT [KEGG COMPOUND:] 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: "C35H35ClNNaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LBFBRXGCXUHRJY-HKHDRNBDSA-M" RELATED InChIKey [ChEBI:] xref: Patent:EP1886997 "Patent" xref: ChemIDplus:151767-02-1 "CAS Registry Number" xref: Beilstein:7612011 "Beilstein Registry Number" xref: KEGG COMPOUND:C07483 "KEGG COMPOUND" xref: KEGG COMPOUND:151767-02-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:49165 [Term] id: CHEBI:8769 name: rabeprazole sodium def: "An organic sodium salt that has formula C18H20N3O3S.Na." [] synonym: "Aciphex" RELATED [KEGG DRUG:] synonym: "AcipHex" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium rabeprazole" RELATED [KEGG DRUG:] synonym: "Pariet" RELATED BRAND_NAME [DrugBank:] synonym: "sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "Rabeprazole sodium" EXACT [KEGG COMPOUND:] synonym: "C18H20N3O3S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H20N3NaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=KRCQSTCYZUOBHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00724 "KEGG DRUG" xref: Beilstein:7561607 "Beilstein Registry Number" xref: ChemIDplus:117976-90-6 "CAS Registry Number" xref: KEGG COMPOUND:117976-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C07865 "KEGG COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:49199 [Term] id: CHEBI:50011 name: Calcofluor White def: "An organic sodium salt that has formula C40H42N12Na2O10S2." [] synonym: "Calcofluor White LRP" RELATED [ChemIDplus:] synonym: "C.I. Fluorescent Brightening Agent 28, disodium salt" RELATED [ChemIDplus:] synonym: "Fluorescent Brightener 28" RELATED [ChemIDplus:] 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: "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: "Calcofluor White M 2R" RELATED [ChemIDplus:] synonym: "Cellufluor" 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: "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: "C.I. 40622" RELATED [ChEBI:] synonym: "Calcofluor White ST" 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)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YJHDFAAFYNRKQE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8385272 "Beilstein Registry Number" xref: ChemIDplus:4193-55-9 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:50012 [Term] id: CHEBI:50144 name: sodium pyruvate def: "An organic sodium salt that has formula C3H3NaO3." [] synonym: "pyruvic acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumpyruvat" RELATED [ChEBI:] synonym: "C3H3NaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAEPDZWVDSPTHF-UHFFFAOYSA-M" RELATED InChIKey [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 relationship: has_part CHEBI:15361 [Term] id: CHEBI:30952 name: sodium thiocyanate def: "A thiocyanate that has formula CNNaS." [] synonym: "sodium rhodanide" RELATED [ChemIDplus:] synonym: "NaSCN" RELATED [IUPAC:] synonym: "sodium sulfocyanate" RELATED [ChemIDplus:] synonym: "sodium rhodanate" 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=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGTPCRGMBIAPIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:540-72-7 "CAS Registry Number" xref: Beilstein:3594965 "Beilstein Registry Number" xref: Gmelin:1249825 "Gmelin Registry Number" is_a: CHEBI:38700 is_a: CHEBI:26955 [Term] id: CHEBI:10034 name: warfarin sodium def: "An organic sodium salt that has formula C19H15NaO4." [] synonym: "Coumadin" RELATED BRAND_NAME [DrugBank:] synonym: "(+-)-Warfarin sodium" RELATED [ChemIDplus:] synonym: "Jantoven" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium warfarin" RELATED [ChemIDplus:] synonym: "sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium coumadin" RELATED [ChemIDplus:] synonym: "3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin sodium salt" RELATED [ChemIDplus:] synonym: "Maveran" RELATED BRAND_NAME [DrugBank:] synonym: "C19H15NaO4" RELATED FORMULA [ChEBI:] synonym: "C19H15O4.Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYITYFHKDODNCQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00682 "DrugBank" xref: Beilstein:5469050 "Beilstein Registry Number" xref: ChemIDplus:129-06-6 "CAS Registry Number" xref: KEGG DRUG:D00564 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:50393 [Term] id: CHEBI:32139 name: sodium hydrogencarbonate def: "An organic sodium salt that has formula CHO3.Na." [] synonym: "sodium hydrogen carbonate" RELATED [ChemIDplus:] synonym: "sodium acid carbonate" RELATED [ChemIDplus:] synonym: "sodium hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NaHCO3" RELATED [IUPAC:] synonym: "bicarbonate of soda" RELATED [ChemIDplus:] synonym: "baking soda" RELATED [ChemIDplus:] synonym: "Sodium bicarbonate" RELATED [KEGG COMPOUND:] synonym: "Natriumhydrogenkarbonat" RELATED [ChemIDplus:] synonym: "carbonic acid monosodium salt" RELATED [ChemIDplus:] synonym: "CHO3.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "CHNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].OC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIIMBOGNXHQVGW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12603 "KEGG COMPOUND" xref: KEGG COMPOUND:144-55-8 "CAS Registry Number" xref: ChemIDplus:144-55-8 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:17544 [Term] id: CHEBI:29321 name: sodium nitroprusside def: "An organic sodium salt that has formula C5FeN6Na2O." [] synonym: "Na2[Fe(CN)5(NO)]" RELATED [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium pentacyanidonitrosylferrate" RELATED [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium nitroprusside anhydrous" RELATED [ChemIDplus:] 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=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWUWQVZUNFZQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14402-89-2 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:7596 [Term] id: CHEBI:9179 name: sodium nitroprusside dihydrate def: "A hydrate that has formula C5FeH4N6Na2O3." [] synonym: "sodium pentacyanidonitrosylferrate(2-) dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(III) dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium nitroprusside dihydrate" EXACT [KEGG COMPOUND:] synonym: "disodium pentacyanidonitrosylferrate--water (1/2)" RELATED [IUPAC:] synonym: "Na2[Fe(CN)5(NO)].2H2O" RELATED [IUPAC:] synonym: "Nitropress" RELATED BRAND_NAME [KEGG DRUG:] 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=1S/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRZWVYIQXBRFC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13755-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C07695 "KEGG COMPOUND" xref: KEGG DRUG:D00614 "KEGG DRUG" xref: ChemIDplus:13755-38-9 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:29321 [Term] id: CHEBI:9925 name: sodium valproate def: "The sodium salt of valproic acid." [] synonym: "Depakene" RELATED [KEGG COMPOUND:] synonym: "Epilim" RELATED [ChemIDplus:] synonym: "2-Propylvaleric acid sodium salt" RELATED [KEGG COMPOUND:] 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=1S/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:] synonym: "InChIKey=AEQFSUDEHCCHBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1069-66-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:39867 is_a: CHEBI:38700 [Term] id: CHEBI:4667 name: valproate semisodium def: "A mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache." [] synonym: "sodium hydrogen bis(2-propylvalerate)" RELATED [ChemIDplus:] synonym: "sodium 2-propylpentanoate--2-propylpentanoic acid (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "valproate semisodium" RELATED INN [ChEBI:] synonym: "divalproex sodium" RELATED [ChemIDplus:] synonym: "valproatum seminatricum" RELATED INN [ChemIDplus:] synonym: "sodium hydrogen divalproate" RELATED [ChemIDplus:] synonym: "valproate semisodique" RELATED INN [ChemIDplus:] synonym: "semisodium valproate" RELATED [ChEBI:] synonym: "valproato semisodico" RELATED INN [ChemIDplus:] synonym: "sodium hydrogen bis(2-propylpentanoate)" RELATED [ChemIDplus:] synonym: "sodium divalproate" RELATED [ChemIDplus:] synonym: "C16H31NaO4" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSRILKIQRXUYCT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76584-70-8 "CAS Registry Number" xref: KEGG DRUG:76584-70-8 "CAS Registry Number" xref: KEGG DRUG:D00304 "KEGG DRUG" xref: DrugBank:DB00510 "DrugBank" xref: Beilstein:8462424 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:39867 relationship: has_part CHEBI:9925 relationship: has_role CHEBI:35477 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:51374 [Term] id: CHEBI:31163 name: acetazolamide sodium def: "An organic sodium salt that has formula C4H5N4O3S2.Na." [] synonym: "sodium [(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Diamox" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium acetazolamide" RELATED [ChemIDplus:] synonym: "N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide monosodium salt" RELATED [ChemIDplus:] synonym: "C4H5N4O3S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRSXAJAOWWFZJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01196 "KEGG DRUG" xref: ChemIDplus:1424-27-7 "CAS Registry Number" xref: DrugBank:DB00819 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:27690 relationship: has_part CHEBI:50634 [Term] id: CHEBI:2566 name: alendronate sodium def: "An organic sodium salt that has formula C4H12NO7P2.3H2O.Na." [] synonym: "Adronat" RELATED BRAND_NAME [DrugBank:] synonym: "Fosamax" RELATED BRAND_NAME [DrugBank:] synonym: "Alendros" RELATED BRAND_NAME [DrugBank:] synonym: "Arendal" RELATED BRAND_NAME [DrugBank:] synonym: "sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate" RELATED [ChemIDplus:] synonym: "C4H12NO7P2.3H2O.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C4H18NNaO10P2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSBSVSZJRSITC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121268-17-5 "CAS Registry Number" xref: Beilstein:6947932 "Beilstein Registry Number" xref: KEGG DRUG:D00939 "KEGG DRUG" xref: DrugBank:DB00630 "DrugBank" relationship: has_part CHEBI:2567 is_a: CHEBI:38700 [Term] id: CHEBI:34535 name: ampicillin sodium def: "An organic sodium salt that has formula C16H18N3O4S.Na." [] synonym: "Ampicillin sodium" EXACT [KEGG COMPOUND:] synonym: "D(-)-alpha-aminobenzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium ampicillin" RELATED [ChemIDplus:] synonym: "Austrapen" RELATED BRAND_NAME [DrugBank:] synonym: "sodium D-(-)-alpha-aminobenzylpenicillin" RELATED [ChemIDplus:] synonym: "ampicillin natrium" RELATED [ChemIDplus:] synonym: "sodium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Binotal" RELATED BRAND_NAME [DrugBank:] synonym: "sodium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "monosodium D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate" RELATED [ChemIDplus:] synonym: "C16H18N3O4S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLOHDWPABZXLGI-YWUHCJSESA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02119 "KEGG DRUG" xref: KEGG COMPOUND:C13652 "KEGG COMPOUND" xref: DrugBank:DB00415 "DrugBank" xref: Beilstein:5403793 "Beilstein Registry Number" xref: ChemIDplus:69-52-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:50658 [Term] id: CHEBI:50682 name: methotrexate monosodium def: "An organic sodium salt that has formula C20H21N8NaO5." [] synonym: "sodium (2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N8NaO5" RELATED FORMULA [ChEBI:] synonym: "C20H21N8O5.Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N8O5.Na/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);/q;+1/p-1/t13-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKBBTCORRZMASO-ZOWNYOTGSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:50682 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:50680 [Term] id: CHEBI:50679 name: methotrexate disodium def: "An organic sodium salt that has formula C20H20N8Na2O5." [] synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank:] synonym: "Emtexate" RELATED BRAND_NAME [DrugBank:] synonym: "disodium (2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank:] synonym: "methotrexate sodium" RELATED [ChEBI:] synonym: "C20H20N8Na2O5" RELATED FORMULA [ChEBI:] synonym: "C20H20N8O5.2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N8O5.2Na/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);;/q;2*+1/p-2/t13-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DASQOOZCTWOQPA-GXKRWWSZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6045736 "Beilstein Registry Number" xref: DrugBank:DB00563 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:50681 [Term] id: CHEBI:50732 name: adenosine triphosphate disodium def: "An organic sodium salt that has formula C10H14N5Na2O13P3." [] synonym: "Striadyne" RELATED BRAND_NAME [DrugBank:] synonym: "disodium 5'-O-(hydroxy{[hydroxy(phosphonatooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-triphosphate disodium salt" RELATED [ChemIDplus:] synonym: "Disodium adenosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "C10H14N5Na2O13P3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16N5O13P3.2Na/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*+1/p-2/t4-,6-,7-,10-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TTWYZDPBDWHJOR-IDIVVRGQSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00171 "DrugBank" xref: ChemIDplus:987-65-5 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:15422 relationship: has_part CHEBI:237958 [Term] id: CHEBI:6446 name: levothyroxine sodium anhydrous def: "The sodium salt of L-thyoxine. It is used as replacement therapy in the treatment of hypothyroidism." [] synonym: "Thyrax" RELATED BRAND_NAME [DrugBank:] synonym: "Unithroid" RELATED BRAND_NAME [DrugBank:] synonym: "levotiroxina de sodio" RELATED INN [ChEBI:] synonym: "3,3',5,5'-Tetraiodo-L-thyronine, sodium salt" RELATED [ChemIDplus:] synonym: "levothyroxine sodique" RELATED INN [ChemIDplus:] synonym: "Levothyrox" RELATED BRAND_NAME [DrugBank:] synonym: "Levoxyl" RELATED BRAND_NAME [DrugBank:] synonym: "levothyroxine sodium" RELATED INN [ChemIDplus:] synonym: "Levothyroxine sodium anhydrous" EXACT [KEGG COMPOUND:] synonym: "Synthroid" RELATED BRAND_NAME [DrugBank:] synonym: "sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Eltroxin" RELATED BRAND_NAME [DrugBank:] synonym: "Novothyrox" RELATED BRAND_NAME [DrugBank:] synonym: "Levaxin" RELATED BRAND_NAME [DrugBank:] synonym: "Letter" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium thyroxinate" RELATED [ChemIDplus:] synonym: "L-Thyroxine sodium" RELATED [ChemIDplus:] synonym: "Levothroid" RELATED BRAND_NAME [DrugBank:] synonym: "L-Thyroxine monosodium salt" RELATED [ChemIDplus:] synonym: "levothyroxinum natricum" RELATED INN [ChemIDplus:] synonym: "Sodium L-thyroxine" RELATED [ChemIDplus:] synonym: "Sodium levothyroxine" RELATED [ChemIDplus:] synonym: "Euthyrox" RELATED BRAND_NAME [DrugBank:] synonym: "C15H10I4NO4.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO4.Na/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);/q;+1/p-1/t12-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDTFRJLNMPSCFM-YDALLXLXSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5721845 "Beilstein Registry Number" xref: KEGG COMPOUND:C08212 "KEGG COMPOUND" xref: ChemIDplus:55-03-8 "CAS Registry Number" xref: CiteXplore:17634708 "PubMed citation" xref: DrugBank:DB00451 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:60302 [Term] id: CHEBI:8389 name: estrone sodium sulfate def: "A steroid sulfate that has formula C18H21O5S.Na." [] synonym: "Estrogenic substances (conjugated)" RELATED [ChemIDplus:] synonym: "Oestrone-3-sulphate sodium salt" RELATED [ChemIDplus:] synonym: "Sodium estrone 3-sulfate" RELATED [ChemIDplus:] synonym: "Premarin" RELATED BRAND_NAME [DrugBank:] synonym: "sodium 17-oxoestra-1(10),2,4-trien-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-Oxoestra-1,3,5(10)-trien-3-yl sodium sulfate" RELATED [ChemIDplus:] synonym: "Estrone sulfate sodium" RELATED [ChEBI:] synonym: "Estrone-3-sulfate sodium salt" RELATED [ChemIDplus:] synonym: "Estrone sodium sulfate" EXACT [ChemIDplus:] synonym: "C18H21O5S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22O5S.Na/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);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUCAHVBMSFIGAI-ZFINNJDLSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00312 "KEGG DRUG" xref: DrugBank:DB00286 "DrugBank" xref: ChemIDplus:438-67-5 "CAS Registry Number" xref: Beilstein:3835414 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:16158 is_a: CHEBI:38700 [Term] id: CHEBI:50270 name: pantoprazole sodium def: "An organic sodium salt that has formula C16H14F2N3NaO4S." [] synonym: "Citrel" RELATED BRAND_NAME [ChEBI:] synonym: "sodium 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "Protium" RELATED BRAND_NAME [DrugBank:] synonym: "Protonix" RELATED BRAND_NAME [DrugBank:] synonym: "C16H14F2N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H14F2N3O4S.Na/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;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNWDKZIIWCEDEE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00213 "DrugBank" xref: ChemIDplus:138786-67-1 "CAS Registry Number" xref: Beilstein:5372611 "Beilstein Registry Number" relationship: has_role CHEBI:49200 relationship: has_role CHEBI:49201 relationship: has_part CHEBI:50358 is_a: CHEBI:38700 [Term] id: CHEBI:6484 name: liothyronine sodium def: "The sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action, liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma." [] synonym: "Triostat" RELATED BRAND_NAME [DrugBank:] synonym: "Cytomel" RELATED BRAND_NAME [DrugBank:] synonym: "3,3',5-Triiodo-L-thyronine sodium" RELATED [ChemIDplus:] synonym: "Monosodium L-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine" RELATED [ChemIDplus:] synonym: "3,3',5-Triiodothyronine sodium salt" RELATED [ChemIDplus:] synonym: "sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11I3NO4.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C15H11I3NNaO4" RELATED FORMULA [ChEBI:] synonym: "[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12I3NO4.Na/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);/q;+1/p-1/t12-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBXXSUDPJJJJLC-YDALLXLXSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55-06-1 "CAS Registry Number" xref: Beilstein:8179867 "Beilstein Registry Number" xref: KEGG DRUG:D01011 "KEGG DRUG" xref: CiteXplore:17634708 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:60308 [Term] id: CHEBI:31562 name: estramustine sodium phosphate def: "A steroid phosphate that has formula C23H30Cl2NNaO6P." [] synonym: "Estramustine phosphate disodium" RELATED [ChemIDplus:] synonym: "Estracyt" RELATED BRAND_NAME [DrugBank:] synonym: "disodium (17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Emcyt" RELATED BRAND_NAME [DrugBank:] synonym: "Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt" RELATED [ChemIDplus:] synonym: "C23H30Cl2NNaO6P" RELATED FORMULA [ChEBI:] synonym: "C23H30Cl2NO6P.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIUMCNJTGSMNRO-VVSKJQCTSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02398 "KEGG DRUG" xref: DrugBank:DB01196 "DrugBank" xref: KEGG COMPOUND:C13031 "KEGG COMPOUND" xref: ChemIDplus:52205-73-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:4868 is_a: CHEBI:36944 is_a: CHEBI:38700 [Term] id: CHEBI:50863 name: treprostinil sodium def: "An organic sodium salt that has formula C23H33NaO5." [] synonym: "Remodulin" RELATED BRAND_NAME [DrugBank:] synonym: "sodium ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H33NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC([O-])=O)c1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQKAWAUTOKVMLE-ZSESPEEFSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00374 "DrugBank" xref: ChemIDplus:289480-64-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:50861 [Term] id: CHEBI:3078 name: betamethasone sodium phosphate def: "A steroid phosphate that has formula C22H28FO8P.2Na." [] synonym: "Betamethazone disodium phosphate" RELATED [ChemIDplus:] synonym: "Betamethasone 21-disodium phosphate" RELATED [ChemIDplus:] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphate)" RELATED [ChemIDplus:] synonym: "disodium 9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28FO8P.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLCQGRYPOISRTQ-LWCNAHDDSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00443 "DrugBank" xref: KEGG DRUG:D00972 "KEGG DRUG" xref: ChemIDplus:151-73-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:3077 is_a: CHEBI:36944 is_a: CHEBI:38700 [Term] id: CHEBI:3542 name: cephalothin sodium def: "An organic sodium salt that has formula C16H15N2O6S2.Na." [] synonym: "Sodium cephalotin" RELATED [ChemIDplus:] synonym: "Cephalothin sodium" EXACT [KEGG COMPOUND:] synonym: "Cefalotin sodium" RELATED [KEGG COMPOUND:] synonym: "Sodium cefalotin" RELATED [ChemIDplus:] synonym: "Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChemIDplus:] synonym: "7-(Thiophene-2-acetamido)cephalosporanic acid sodium salt" RELATED [ChemIDplus:] synonym: "Cefalotina sodica" RELATED [ChemIDplus:] synonym: "sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium cephalothin" RELATED [ChemIDplus:] synonym: "C16H15N2O6S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUFGUVLLDPOSBC-XRZFDKQNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08100 "KEGG COMPOUND" xref: DrugBank:DB00456 "DrugBank" xref: Beilstein:4120707 "Beilstein Registry Number" xref: KEGG DRUG:D00907 "KEGG DRUG" xref: ChemIDplus:58-71-9 "CAS Registry Number" relationship: has_part CHEBI:124991 is_a: CHEBI:38700 [Term] id: CHEBI:36049 name: sodium arsanilate def: "An organoarsonic acid salt that has formula C6H7AsNNaO3." [] synonym: "arsanilic acid sodium salt" RELATED [ChemIDplus:] synonym: "Arsamin" RELATED [ChemIDplus:] synonym: "(4-aminophenyl)arsonic acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium p-aminophenylarsonate" RELATED [ChemIDplus:] synonym: "sodium anilarsonate" RELATED [ChemIDplus:] synonym: "sodium hydrogen 4-aminophenylarsonate" RELATED [ChemIDplus:] synonym: "Atoxyl" RELATED [ChemIDplus:] synonym: "monosodium (4-aminophenyl)arsonate" RELATED [ChemIDplus:] synonym: "sodium aminarsonate" RELATED [ChemIDplus:] synonym: "C6H7AsNNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OUFRIWNNMFWZTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:127-85-5 "CAS Registry Number" xref: Beilstein:5789398 "Beilstein Registry Number" relationship: has_part CHEBI:36048 relationship: has_role CHEBI:36051 is_a: CHEBI:50957 is_a: CHEBI:38700 [Term] id: CHEBI:7493 name: nedocromil sodium def: "An organic sodium salt that has formula C19H15NNa2O7." [] synonym: "disodium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15NNa2O7" RELATED FORMULA [ChEBI:] synonym: "C19H15NO7.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO7.2Na/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JQEKDNLKIVGXAU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00527 "KEGG DRUG" xref: DrugBank:DB00716 "DrugBank" xref: ChemIDplus:69049-74-7 "CAS Registry Number" xref: Beilstein:4836698 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51029 [Term] id: CHEBI:51255 name: amoxicillin sodium def: "An organic sodium salt that has formula C16H18N3NaO5S." [] synonym: "sodium 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ibiamox" RELATED BRAND_NAME [ChemIDplus:] synonym: "amoxicillin natrium" RELATED [ChemIDplus:] synonym: "C16H18N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHDFCISJXIVBV-YWUHCJSESA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34642-77-8 "CAS Registry Number" xref: Beilstein:6050145 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51256 [Term] id: CHEBI:51357 name: cloxacillin sodium def: "An organic sodium salt that has formula C19H17ClN3NaO5S." [] synonym: "monosodium cloxacillin" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cloxacillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "3-o-chlorophenyl-5-methyl-4-isoxazolylpenicillin sodium" RELATED [ChemIDplus:] synonym: "C19H17ClN3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18ClN3O5S.Na/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);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCLZRKVZRBKZCR-SLINCCQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5403885 "Beilstein Registry Number" xref: ChemIDplus:642-78-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51350 [Term] id: CHEBI:34978 name: cloxacillin sodium monohydrate def: "A hydrate that has formula C19H17ClN3O5S.Na.H2O." [] synonym: "Bactopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "cloxacillin sodium hydrate" RELATED [KEGG DRUG:] synonym: "Cloxapen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium cloxacillin monohydrate" RELATED [KEGG COMPOUND:] synonym: "Tegopen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C19H17ClN3O5S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H19ClN3NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18ClN3O5S.Na.H2O/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);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCUWTKOTPIUBRI-VICXVTCVSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7081-44-9 "CAS Registry Number" xref: KEGG COMPOUND:C14010 "KEGG COMPOUND" xref: KEGG COMPOUND:7081-44-9 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51357 is_a: CHEBI:35505 [Term] id: CHEBI:51697 name: apalcillin sodium def: "An organic sodium salt that has formula C25H22N5O6S.Na." [] synonym: "Lumota" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "PC 904" RELATED BRAND_NAME [ChemIDplus:] synonym: "apalcillin sodium salt" RELATED [ChemIDplus:] synonym: "apalcillin sodium" RELATED INN [ChemIDplus:] synonym: "C25H22N5O6S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C25H22N5NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H23N5O6S.Na/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIGBQDMXLUJMHN-FSWJYKAZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02415 "KEGG DRUG" xref: Patent:US4005075 "Patent" xref: ChemIDplus:58795-03-2 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51699 [Term] id: CHEBI:51761 name: azidocillin sodium def: "An organic sodium salt that has formula C16H16N5NaO4S." [] synonym: "azidocillin natrium" RELATED [ChemIDplus:] synonym: "Longatren" RELATED BRAND_NAME [ChemIDplus:] synonym: "Globacillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Nalpen" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "azidocillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C16H16N5NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O4S.Na/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKUPMJBOYNDXNY-YWUHCJSESA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35334-12-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51762 [Term] id: CHEBI:51765 name: benzylpenicillin sodium def: "An organic sodium salt that has formula C16H17N2NaO4S." [] synonym: "monosodium benzylpenicillin" RELATED [ChemIDplus:] synonym: "sodium benzylpenicillinate" RELATED [ChemIDplus:] synonym: "benzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "benzylpenicillinic acid sodium salt" RELATED [ChemIDplus:] synonym: "American penicillin" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Crystapen" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium penicillin G" RELATED [ChemIDplus:] synonym: "penicillin G sodium" RELATED [ChemIDplus:] synonym: "C16H17N2NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.Na/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);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCPVYOBCFFNJFS-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3834217 "Beilstein Registry Number" xref: ChemIDplus:69-57-8 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51354 [Term] id: CHEBI:35017 name: ticarcillin disodium def: "An organic sodium salt that has formula C15H14N2Na2O6S2." [] synonym: "Aerugipen" RELATED BRAND_NAME [KEGG COMPOUND:] synonym: "Ticar" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ticarcillin sodium" RELATED [KEGG DRUG:] synonym: "Ticarpen" RELATED BRAND_NAME [ChemIDplus:] synonym: "disodium (2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "Ticarcillin disodium" EXACT [KEGG COMPOUND:] synonym: "disodium 6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid disodium salt" RELATED [ChemIDplus:] synonym: "C15H14N2Na2O6S2" RELATED FORMULA [ChEBI:] synonym: "C15H14N2O6S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBBCUBMBMZNEME-QBGWIPKPSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02241 "KEGG DRUG" xref: KEGG COMPOUND:C14021 "KEGG COMPOUND" xref: ChemIDplus:4697-14-7 "CAS Registry Number" xref: Beilstein:5722397 "Beilstein Registry Number" xref: KEGG COMPOUND:4697-14-7 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51811 [Term] id: CHEBI:51864 name: azlocillin sodium def: "An organic sodium salt that has formula C20H22N5NaO6S." [] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium azlocillin" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "monosodium azlocillin" RELATED [ChemIDplus:] synonym: "azlocillin sodium salt" RELATED [ChemIDplus:] synonym: "Azlin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Securopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "C20H22N5NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVOCNBWUHNCKJM-XFAPPKAWSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37091-65-9 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51863 [Term] id: CHEBI:34609 name: carbenicillin disodium def: "An organic sodium salt that has formula C17H16N2Na2O6S." [] synonym: "Microcillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Hyoper" RELATED BRAND_NAME [ChemIDplus:] synonym: "carbenicillin disodium salt" RELATED [ChemIDplus:] synonym: "Geopen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "disodium alpha-carboxybenzylpenicillin" RELATED [ChemIDplus:] synonym: "sodium carbenicillin" RELATED [ChemIDplus:] synonym: "Pyopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)-hept-6-yl)-2-phenylmalonamic acid disodium salt" RELATED [ChemIDplus:] synonym: "alpha-carboxybenzylpenicillin disodium salt" RELATED [ChemIDplus:] synonym: "Carbenicillin sodium" RELATED [KEGG COMPOUND:] synonym: "disodium 6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium (2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "Carbenicillin disodium" EXACT [KEGG COMPOUND:] synonym: "Carbecin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pyocianil" RELATED BRAND_NAME [ChemIDplus:] synonym: "disodium carbenicillin" RELATED [ChemIDplus:] synonym: "alpha-carboxybenzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "C17H16N2Na2O6S" RELATED FORMULA [ChEBI:] synonym: "C17H16N2O6S.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTYJTGSCYUUYAL-YCAHSCEMSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4800-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C13967 "KEGG COMPOUND" xref: Beilstein:5401480 "Beilstein Registry Number" xref: ChemIDplus:4800-94-6 "CAS Registry Number" xref: KEGG DRUG:D02190 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:51897 [Term] id: CHEBI:34612 name: carfecillin sodium def: "An organic sodium salt that has formula C23H21N2NaO6S." [] synonym: "Carfecillin sodium" EXACT [KEGG COMPOUND:] synonym: "carfecilina sodica" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbenicillin phenyl sodium" RELATED [KEGG COMPOUND:] synonym: "C23H21N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "C23H21N2O6S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXSBZDNBNJTHBJ-JPZUGYNPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02199 "KEGG DRUG" xref: Beilstein:5403883 "Beilstein Registry Number" xref: ChemIDplus:21649-57-0 "CAS Registry Number" xref: KEGG COMPOUND:21649-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C13976 "KEGG COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:51906 [Term] id: CHEBI:7448 name: nafcillin sodium def: "An organic sodium salt that has formula C21H21N2NaO5S." [] synonym: "Nafcillin sodium" EXACT [KEGG COMPOUND:] synonym: "sodium 6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "nafcillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "6-(2-ethoxy-1-naphthamido)penicillin sodium" RELATED [ChemIDplus:] synonym: "C21H21N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "C21H21N2O5S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYAPZOUDXCDGIF-FRFVDRIFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:985-16-0 "CAS Registry Number" xref: ChemIDplus:985-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C08124 "KEGG COMPOUND" xref: DrugBank:DB00607 "DrugBank" xref: Beilstein:4287293 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:51918 [Term] id: CHEBI:51919 name: nafcillin sodium monohydrate def: "A hydrate that has formula C21H21N2NaO5S." [] synonym: "nafcillin sodium hydrate" RELATED [ChemIDplus:] synonym: "sodium 6beta-[(2-ethoxy-1-naphthoyl)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Unipen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Nallpen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Nafcil" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "Wy 3277" RELATED [ChemIDplus:] synonym: "monohydrate of sodium salt of 6-(2-ethoxy-1-naphthamido)penicillanic acid" RELATED [Patent:] synonym: "C21H21N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCXSDHJRMYFTMA-KMFBOIRUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11001487 "Beilstein Registry Number" xref: ChemIDplus:7177-50-6 "CAS Registry Number" xref: Patent:US3506645 "Patent" is_a: CHEBI:38700 is_a: CHEBI:35505 relationship: has_part CHEBI:7448 [Term] id: CHEBI:51946 name: DY-631 def: "An organosulfonate oxoanion that has formula C36H45N2NaO9S2." [] synonym: "sodium 2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWLKNTWBUFTHKD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 relationship: has_part CHEBI:52821 [Term] id: CHEBI:51947 name: DY-632 def: "An organosulfonate oxoanion that has formula C37H46N2Na2O12S3." [] synonym: "disodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UAKBMOJQSQAOJF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:51948 name: DY-633 def: "An organosulfonate oxoanion that has formula C37H47N2NaO9S2." [] synonym: "sodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H47N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O9S2.Na/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41;/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZWICMHALHDPGS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 relationship: has_part CHEBI:52822 [Term] id: CHEBI:51949 name: DY-634 def: "An organosulfonate oxoanion that has formula C38H47N2Na3O15S4." [] synonym: "trisodium 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H47N2Na3O15S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H50N2O15S4.3Na/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42;;;/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIBLTIZVAOHTDS-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:51952 name: DY-636 def: "An organosulfonate oxoanion that has formula C38H45N2NaO9S2." [] synonym: "sodium 2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H46N2O9S2.Na/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45;/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJHLXOGLOWIVBY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 relationship: has_part CHEBI:52823 [Term] id: CHEBI:51957 name: DY-652 def: "An organosulfonate oxoanion that has formula C41H50N2Na2O12S3." [] synonym: "disodium 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H50N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H52N2O12S3.2Na/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48;;/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTDAPASWUWUEOE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:38700 [Term] id: CHEBI:51966 name: DY-676 def: "An organosulfonate oxoanion that has formula C42H45N2NaO9S2." [] synonym: "sodium 3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N2O9S2.Na/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49;/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEZOMSPPHBSBEB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52825 [Term] id: CHEBI:51968 name: DY-677 def: "An organosulfonate oxoanion that has formula C43H46N2Na2O12S3." [] synonym: "disodium 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H48N2O12S3.2Na/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50;;/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTIKQAMRCSZEHP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51969 name: DY-678 def: "An organosulfonate oxoanion that has formula C43H45N2Na3O15S4." [] synonym: "trisodium 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H45N2Na3O15S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CGUPDXLATUWRRL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51974 name: DY-681 def: "An organosulfonate oxoanion that has formula C36H45N2NaO9S2." [] synonym: "sodium 2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWSCEJVWSMFZTI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52827 [Term] id: CHEBI:51975 name: DY-682 def: "An organosulfonate oxoanion that has formula C37H46N2Na2O12S3." [] synonym: "disodium 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHIZAGSEYSMDSQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51977 name: DY-701 def: "An organosulfonate oxoanion that has formula C39H43N2NaO9S2." [] synonym: "sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H43N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H44N2O9S2.Na/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46;/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCVDGRFGYDJCNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52830 [Term] id: CHEBI:51980 name: DY-731 def: "An organosulfonate oxoanion that has formula C38H47N2NaO9S2." [] synonym: "sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H47N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H48N2O9S2.Na/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45;/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUDFAQMTDONOOB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52833 [Term] id: CHEBI:51981 name: DY-732 synonym: "[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDQNEOZIUXQBT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38700 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51982 name: DY-734 synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H52N2O15S4.3Na/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53;;;/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRCXAQOQMCEDSE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38700 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51984 name: DY-751 def: "An organosulfonate oxoanion that has formula C42H51N2O9S2Na." [] synonym: "sodium 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H51N2O9S2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H52N2O9S2.Na/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49;/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUCIHMYMPLDIBX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38700 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51956 name: DY-651 def: "An organosulfonate oxoanion that has formula C40H49N2NaO9S2." [] synonym: "sodium 2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H49N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H50N2O9S2.Na/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47;/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAEJOOFAQUZERL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:38700 relationship: has_part CHEBI:52824 [Term] id: CHEBI:51986 name: DY-776 synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H48N2O9S2.Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBRJKWNYFLEEOQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52835 [Term] id: CHEBI:31358 name: carindacillin sodium def: "An organic sodium salt that has formula C26H25N2NaO6S." [] synonym: "Carbenicillin indanyl sodium" RELATED [KEGG COMPOUND:] synonym: "sodium 6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:] synonym: "Geocillin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "sodium (2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 5-indanylcarbenicillin" RELATED [ChEBI:] synonym: "Carindacillin sodium" EXACT [KEGG COMPOUND:] synonym: "indanyl carbenicillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium 6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H25N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "C26H25N2O6S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFWPXOXWAUAYAB-XZVIDJSISA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12712 "KEGG COMPOUND" xref: KEGG COMPOUND:26605-69-6 "CAS Registry Number" xref: KEGG DRUG:D01283 "KEGG DRUG" xref: ChemIDplus:26605-69-6 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52016 [Term] id: CHEBI:34691 name: dicloxacillin sodium def: "An organic sodium salt that has formula C19H16Cl2N3NaO5S." [] synonym: "Sodium dicloxacillin" RELATED [ChemIDplus:] synonym: "Dicloxacillin sodium" EXACT [KEGG COMPOUND:] synonym: "sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16Cl2N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl2N3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXOMMGAFBINOJY-SLINCCQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4778711 "Beilstein Registry Number" xref: ChemIDplus:343-55-5 "CAS Registry Number" xref: DrugBank:DB00485 "DrugBank" xref: KEGG COMPOUND:C13756 "KEGG COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:52017 [Term] id: CHEBI:52019 name: dicloxacillin sodium monohydrate def: "A hydrate that has formula C19H16Cl2N3O5S.Na.H2O." [] synonym: "sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "Dicloxacillin sodium" RELATED [ChemIDplus:] synonym: "sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dicloxacillin sodium salt hydrate" RELATED [ChemIDplus:] synonym: "Dicloxacillin sodium hydrate" RELATED [ChemIDplus:] synonym: "C19H16Cl2N3O5S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H18Cl2N3NaO6S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGZQNJITOWQEF-VICXVTCVSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13412-64-1 "CAS Registry Number" xref: KEGG COMPOUND:C13756 "KEGG COMPOUND" xref: KEGG DRUG:D02137 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:34691 [Term] id: CHEBI:31615 name: flucloxacillin sodium def: "An organic sodium salt that has formula C19H16ClFN3O5S.Na." [] synonym: "Flucloxacillin sodium salt" RELATED [KEGG DRUG:] synonym: "Flucloxacillin-Sodium" RELATED [DrugBank:] synonym: "sodium 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Floxapen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C19H16ClFN3O5S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C19H16ClFN3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTEANHMVDHZOPB-SLINCCQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5402507 "Beilstein Registry Number" xref: KEGG DRUG:1847-24-1 "CAS Registry Number" xref: DrugBank:DB00301 "DrugBank" xref: KEGG DRUG:D07965 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:52037 [Term] id: CHEBI:52040 name: flucloxacillin sodium monohydrate def: "A hydrate that has formula C19H18ClFN3NaO6S." [] synonym: "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin sodium monohydrate" RELATED [ChemIDplus:] synonym: "Floxacillin sodium monohydrate" RELATED [ChemIDplus:] synonym: "sodium 6beta-{[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "C19H18ClFN3NaO6S" RELATED FORMULA [ChEBI:] synonym: "C19H16ClFN3O5S.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17ClFN3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PARMJFIQRZRMHG-VICXVTCVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5714790 "Beilstein Registry Number" xref: KEGG DRUG:34214-51-2 "CAS Registry Number" xref: ChemIDplus:34214-51-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:31615 [Term] id: CHEBI:52053 name: eosin YS dye def: "An organobromine compound that has formula C20H6Br4Na2O5." [] synonym: "disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2',4',5',7'-Tetrabromo-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9-'-(9H)xanthen)-3-one, disodium salt" RELATED [ChemIDplus:] synonym: "Eosine G" RELATED [ChemIDplus:] synonym: "Eosin Y" RELATED [ChemIDplus:] synonym: "Eosine Yellowish" RELATED [ChemIDplus:] synonym: "Acid red 87" RELATED [ChemIDplus:] synonym: "C20H6Br4Na2O5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SEACYXSIPDVVMV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17372-87-1 "CAS Registry Number" xref: Beilstein:3586809 "Beilstein Registry Number" is_a: CHEBI:37141 is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52836 [Term] id: CHEBI:52063 name: metampicillin sodium def: "An organic sodium salt that has formula C17H18N3O4S.Na." [] synonym: "sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate" RELATED [ChEBI:] synonym: "sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C17H18N3O4S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C17H18N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3O4S.Na/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9;/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24);/q;+1/p-1/t10-,11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRTBAVDGJWEWNJ-GKANRWTBSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D08191 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:52062 [Term] id: CHEBI:52065 name: methicillin sodium def: "An organic sodium salt that has formula C17H19N2NaO6S." [] synonym: "Meticillin sodium" RELATED [ChemIDplus:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate" RELATED [ChEBI:] synonym: "Methicillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "Meticillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "Dimocillin sodium" RELATED [ChemIDplus:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "C17H19N2O6S.Na" RELATED FORMULA [ChemIDplus:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFZNWDWOKASQZ-UMLIZJHQSA-M" RELATED InChIKey [ChEBI:] xref: Patent:US2951839 "Patent" xref: Beilstein:4778015 "Beilstein Registry Number" xref: ChemIDplus:132-92-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52064 [Term] id: CHEBI:34836 name: methicillin sodium monohydrate def: "A hydrate that has formula C17H19N2O6S.Na.H2O." [] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium methicillin monohydrate" RELATED [KEGG COMPOUND:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate hydrate" RELATED [ChEBI:] synonym: "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "C17H19N2O6S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C17H21N2NaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRZPASQBOYNGHR-HWROMZCQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13973 "KEGG COMPOUND" xref: KEGG COMPOUND:7246-14-2 "CAS Registry Number" xref: KEGG DRUG:D02196 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:52065 [Term] id: CHEBI:52067 name: mezlocillin sodium def: "An organic sodium salt that has formula C21H24N5O8S2.Na." [] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" RELATED [ChEBI:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N5O8S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C21H24N5NaO8S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTGQRSIMEUWHPA-ZBJAFUORSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D05022 "KEGG DRUG" xref: Beilstein:6051016 "Beilstein Registry Number" xref: KEGG DRUG:59798-30-0 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52066 [Term] id: CHEBI:52068 name: mezlocillin sodium monohydrate def: "A hydrate that has formula C21H26N5NaO9S2." [] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate hydrate" RELATED [ChEBI:] synonym: "C21H26N5NaO9S2" RELATED FORMULA [ChEBI:] synonym: "C21H24N5O8S2.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/q;+1;/p-1/t12-,13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZXDIDROKIDGNE-SYNJJEHYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02221 "KEGG DRUG" xref: KEGG DRUG:80495-46-1 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:52067 [Term] id: CHEBI:52083 name: pyranine def: "An organosulfonate oxoanion that has formula C16H7Na3O10S3." [] synonym: "Solvent Green 7" RELATED [ChemIDplus:] synonym: "trisodium 8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "11389 Green" RELATED [ChemIDplus:] synonym: "Japan Green 204" RELATED [ChemIDplus:] synonym: "Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate" RELATED [ChemIDplus:] synonym: "8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt" RELATED [ChemIDplus:] synonym: "8-Hydroxypyrene-1,3,6-trisulfonic acid sodium salt" RELATED [ChemIDplus:] synonym: "C16H7Na3O10S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXXXUIKPSVVSAW-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6358-69-6 "CAS Registry Number" xref: Beilstein:4107272 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_parent_hydride CHEBI:39106 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52861 [Term] id: CHEBI:52096 name: sodium ethoxide synonym: "[Na+].CC[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O.Na/c1-2-3;/h2H2,1H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRKDTQENPPHOJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_part CHEBI:52092 [Term] id: CHEBI:52101 name: lissamine rhodamine def: "An organosulfonate oxoanion that has formula C29H33N2NaO7S2." [] synonym: "Food Red 106" RELATED [ChemIDplus:] synonym: "Xylene Red B" RELATED [ChemIDplus:] synonym: "Acid Red 52" RELATED [ChemIDplus:] synonym: "Acid Red XB" RELATED [ChemIDplus:] synonym: "Acid Rhodamine B" RELATED [ChemIDplus:] synonym: "sodium 4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulforhodamine B" RELATED [ChemIDplus:] synonym: "Kiton Rhodamine B" RELATED [ChemIDplus:] synonym: "Amido Rhodamine B" RELATED [ChemIDplus:] synonym: "C29H33N2NaO7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H34N2O7S2.Na/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4;/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJENLUNLXRJLEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3520-42-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 relationship: has_part CHEBI:52866 [Term] id: CHEBI:52129 name: merocyanine 540 def: "An organosulfonate oxoanion that has formula C26H32N3NaO6S2." [] synonym: "sodium 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H32N3NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSQUFVVXNRMSHL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:62796-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:62796-23-0 "CAS Registry Number" is_a: CHEBI:38700 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52872 [Term] id: CHEBI:52134 name: oxacillin sodium def: "An organic sodium salt that has formula C19H18N3NaO5S." [] synonym: "oxacillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" RELATED [ChEBI:] synonym: "sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N3O5S.Na/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);/q;+1/p-1/t13-,14+,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDUVBBMAXXHEQP-SLINCCQESA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1173-88-2 "CAS Registry Number" xref: Beilstein:4287093 "Beilstein Registry Number" xref: DrugBank:DB00713 "DrugBank" is_a: CHEBI:38700 relationship: has_part CHEBI:52132 [Term] id: CHEBI:7810 name: oxacillin sodium monohydrate def: "A hydrate that has formula C19H20N3NaO6S." [] synonym: "sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxacillin sodium salt monohydrate" RELATED [KEGG COMPOUND:] synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate hydrate" RELATED [ChEBI:] synonym: "C19H20N3NaO6S" RELATED FORMULA [ChEBI:] synonym: "C19H18N3O5S.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H19N3O5S.Na.H2O/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);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVIYWUUZWWBNMB-VICXVTCVSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00929 "KEGG DRUG" xref: KEGG DRUG:7240-38-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:52134 [Term] id: CHEBI:52275 name: sulforhodamine G def: "A xanthene dye that has formula C25H25N2NaO7S2." [] synonym: "Acid Rhodamine G" RELATED [ChEBI:] synonym: "sodium 4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acid red 50" RELATED [ChemIDplus:] synonym: "C25H25N2NaO7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEOUFHBJWTZWCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5873-16-5 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 is_a: CHEBI:37929 relationship: has_part CHEBI:52921 [Term] id: CHEBI:8233 name: piperacillin sodium def: "An organic sodium salt that has formula C23H26N5O7S.Na." [] synonym: "Piperacillin sodium" EXACT [KEGG COMPOUND:] synonym: "sodium 6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium piperacillin" RELATED [ChemIDplus:] synonym: "Pipracil" RELATED [KEGG COMPOUND:] synonym: "C23H26N5O7S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C23H26N5NaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WCMIIGXFCMNQDS-IDYPWDAWSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00466 "KEGG DRUG" xref: Beilstein:5373920 "Beilstein Registry Number" xref: KEGG COMPOUND:59703-84-3 "CAS Registry Number" xref: ChemIDplus:59703-84-3 "CAS Registry Number" xref: DrugBank:DB00319 "DrugBank" xref: KEGG COMPOUND:C07361 "KEGG COMPOUND" is_a: CHEBI:38700 relationship: has_part CHEBI:52433 [Term] id: CHEBI:32160 name: sulbenicillin disodium def: "An organic sodium salt that has formula C16H16N2Na2O7S2." [] synonym: "disodium 6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulbenicillin disodium" EXACT [KEGG COMPOUND:] synonym: "sulbenicillin sodium" RELATED [ChEBI:] synonym: "Sulfobenzylpenicillin" RELATED [ChemIDplus:] synonym: "Disodium sulbenicillin" RELATED [ChemIDplus:] synonym: "Disodium sulfobenzylpenicillin" RELATED [ChemIDplus:] synonym: "alpha-Sulfobenzylpenicillin disodium" RELATED [ChemIDplus:] synonym: "Sulfocillin" RELATED [ChemIDplus:] synonym: "C16H16N2Na2O7S2" RELATED FORMULA [ChEBI:] synonym: "C16H16N2O7S2.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2.2Na/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25);;/q;2*+1/p-2/t9-,10?,11+,14-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWRNIJIOFYDBES-HCIBPFAFSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01489 "KEGG DRUG" xref: KEGG DRUG:28002-18-8 "CAS Registry Number" xref: Beilstein:5402121 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52436 [Term] id: CHEBI:52434 name: temocillin disodium def: "An organic sodium salt that has formula C16H16N2Na2O7S2." [] synonym: "Temocillin disodium salt" RELATED [ChemIDplus:] synonym: "temocillin sodium" RELATED [ChEBI:] synonym: "disodium 6beta-[carboxylato(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N2Na2O7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRGCZDWBFFUEES-CWBCWDDISA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61545-06-0 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52438 [Term] id: CHEBI:3490 name: cefmetazole sodium def: "The sodium salt of cefmetazole." [] synonym: "CMZ sodium" RELATED [ChemIDplus:] synonym: "Cefmetazon" RELATED [ChemIDplus:] synonym: "sodium 6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefmetazole sodium" EXACT [KEGG COMPOUND:] synonym: "CMZ" RELATED [KEGG DRUG:] synonym: "cefmetazone" RELATED [ChEBI:] synonym: "Zefazone" RELATED [ChemIDplus:] synonym: "SKF 83088 sodium" RELATED [ChemIDplus:] synonym: "CS 1170 sodium" RELATED [ChemIDplus:] synonym: "C15H16N7NaO5S3" RELATED FORMULA [ChEBI:] synonym: "C15H16N7O5S3.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BITQGIOJQWZUPL-PBCQUBLHSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6176550 "PubMed citation" xref: KEGG COMPOUND:C08104 "KEGG COMPOUND" xref: KEGG DRUG:D00911 "KEGG DRUG" xref: KEGG COMPOUND:56796-39-5 "CAS Registry Number" xref: ChemIDplus:56796-39-5 "CAS Registry Number" xref: Beilstein:5403925 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:52439 relationship: has_role CHEBI:22582 [Term] id: CHEBI:3492 name: cefonicid sodium def: "An organic sodium salt that has formula C18H16N6Na2O8S3." [] synonym: "Cefonicid sodium" EXACT [KEGG COMPOUND:] synonym: "cefonicid disodium" RELATED [ChEBI:] synonym: "C18H16N6Na2O8S3" RELATED FORMULA [ChEBI:] synonym: "C18H16N6O8S3.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAXFZVGOZUWLEP-RFXDPDBWSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08105 "KEGG COMPOUND" xref: ChemIDplus:61270-78-8 "CAS Registry Number" xref: KEGG COMPOUND:61270-78-8 "CAS Registry Number" xref: KEGG DRUG:D00912 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:52441 [Term] id: CHEBI:52725 name: DY-782 def: "An organic sodium salt that has formula C39H48N2Na2O12S3." [] synonym: "disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H48N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQWMYHMBFOJBQN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52740 [Term] id: CHEBI:53258 name: sodium citrate def: "The trisodium salt of citric acid." [] synonym: "citric acid trisodium salt" RELATED [ChEBI:] synonym: "trisodium citrate" RELATED [ChEBI:] synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Na3O7" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3Na/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);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXKRNGNAMMEHJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6104939 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:16947 relationship: has_role CHEBI:35617 relationship: has_role CHEBI:50249 [Term] id: CHEBI:32142 name: sodium citrate dihydrate def: "The dihydrate of trisodium citrate." [] synonym: "Sodium citrate hydrate" RELATED [ChEBI:] synonym: "Citronensaeure,Trinatrium-Salz-Dihydrat" RELATED [ChEBI:] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid trisodium salt dihydrate" RELATED [ChemIDplus:] synonym: "Sodium citrate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O7.3Na.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C6H9Na3O9" RELATED FORMULA [ChEBI:] synonym: "O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7.3Na.2H2O/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);;;;2*1H2/q;3*+1;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NLJMYIDDQXHKNR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01781 "KEGG DRUG" xref: Beilstein:3920956 "Beilstein Registry Number" xref: ChemIDplus:6132-04-3 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:53258 relationship: has_role CHEBI:50249 [Term] id: CHEBI:53269 name: poly(sodium acrylate) macromolecule def: "An acrylic macromolecule, composed of repeating sodium acrylate units." [] synonym: "polysodium acrylate" RELATED [SUBMITTER:] synonym: "poly(sodium acrylate)" RELATED [ChEBI:] synonym: "Sodium poly acrylate" RELATED [ChemIDplus:] synonym: "poly(sodiumacrylate)" RELATED [SUBMITTER:] synonym: "Polyacrylate sodium salt" RELATED [ChemIDplus:] synonym: "polysodiumacrylate" RELATED [SUBMITTER:] synonym: "Polyacrylic acid, sodium salt" RELATED [ChemIDplus:] synonym: "Sodium polyacrylate" RELATED [ChemIDplus:] synonym: "Poly(acrylic acid), sodium salt" RELATED [ChemIDplus:] synonym: "PNaA" RELATED [SUBMITTER:] synonym: "(C3H3NaO2)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9003-04-7 "CAS Registry Number" xref: Gmelin:318186 "Gmelin Registry Number" xref: Gmelin:1340370 "Gmelin Registry Number" xref: Beilstein:11035392 "Beilstein Registry Number" is_a: CHEBI:51134 is_a: CHEBI:38700 [Term] id: CHEBI:61365 name: poly(sodium acrylate) polymer def: "An acrylic polymer, composed of poly(sodium acrylate) macromolecules." [] synonym: "poly(sodium acrylate)" RELATED [ChEBI:] synonym: "PNaA" RELATED [ChEBI:] synonym: "polysodium acrylate" RELATED [ChEBI:] synonym: "poly(sodiumacrylate)" RELATED [ChEBI:] synonym: "Poly(acrylic acid), sodium salt" RELATED [ChEBI:] synonym: "Polyacrylic acid, sodium salt" RELATED [ChEBI:] synonym: "Polyacrylate sodium salt" RELATED [ChEBI:] synonym: "Sodium poly acrylate" RELATED [ChEBI:] synonym: "polysodiumacrylate" RELATED [ChEBI:] synonym: "Sodium polyacrylate" RELATED [ChEBI:] is_a: CHEBI:60029 is_a: CHEBI:60746 relationship: has_part CHEBI:53269 [Term] id: CHEBI:53279 name: poly(sodium styrenesulfonate) def: "A polymer composed of repeating sodium ethylbenzenesulfonate units (position of substitution not specified)." [] synonym: "sodium polystyrene sulfonates" RELATED [SUBMITTER:] synonym: "sodium polystyrenesulfonates" RELATED [SUBMITTER:] synonym: "sodium polystyrene sulfonate" RELATED [ChEBI:] synonym: "sodium poly(styrene sulfonate)s" RELATED [SUBMITTER:] synonym: "PSSNas" RELATED [SUBMITTER:] xref: Beilstein:9613947 "Beilstein Registry Number" xref: Beilstein:9613950 "Beilstein Registry Number" xref: Beilstein:9041898 "Beilstein Registry Number" xref: Beilstein:9991890 "Beilstein Registry Number" is_a: CHEBI:53270 is_a: CHEBI:38700 [Term] id: CHEBI:53280 name: poly(sodium 4-styrenesulfonate) def: "A polymer composed of repeating sodium 4-ethylbenzenesulfonate units." [] synonym: "Poly(sodium 4-styrenesulfonic acid)" RELATED [ChemIDplus:] synonym: "Poly(sodium p-vinylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "Poly(sodium 4-styrenesulfonate)" EXACT [ChemIDplus:] synonym: "Poly(sodium styrenesulfonate)" RELATED [ChemIDplus:] synonym: "poly(sodium-4-styrene sulfonate)" RELATED [SUBMITTER:] synonym: "Sodium 4-styrenesulfonate homopolymer" RELATED [ChemIDplus:] synonym: "Sodium 4-vinylbenzenesulfonate polymer" RELATED [ChemIDplus:] synonym: "PSSNa" RELATED [SUBMITTER:] synonym: "Sodium polystyrene sulfonate" RELATED [ChemIDplus:] synonym: "Poly(sodium p-styrenesulfonate)" RELATED [ChemIDplus:] synonym: "Sodium p-styrenesulfonate homopolymer" RELATED [ChemIDplus:] synonym: "(C8H7NaO3S)n" RELATED FORMULA [ChEBI:] xref: Beilstein:8475478 "Beilstein Registry Number" xref: Beilstein:8539084 "Beilstein Registry Number" xref: ChemIDplus:25704-18-1 "CAS Registry Number" is_a: CHEBI:53279 [Term] id: CHEBI:53286 name: poly(sodium 4-vinylbenzoate) def: "A polymer composed of repeating sodium 4-ethylbenzoate units." [] synonym: "PNaVBA" RELATED [SUBMITTER:] synonym: "poly(sodium-4-vinylbenzoate)" RELATED [SUBMITTER:] synonym: "(C9H7NaO2)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:53242 is_a: CHEBI:38700 [Term] id: CHEBI:53311 name: sodium alginate def: "A copolymer composed of alternating 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues." [] synonym: "Algiline" RELATED [ChemIDplus:] synonym: "Algin" RELATED [ChemIDplus:] synonym: "Sodium Alginate" EXACT [ChemIDplus:] synonym: "Sodium polymannuronate" RELATED [ChemIDplus:] synonym: "Ascophyllum" RELATED [KEGG DRUG:] synonym: "Sodium alginate" EXACT [KEGG DRUG:] synonym: "Arcrane" RELATED [KEGG DRUG:] synonym: "(C13H18Na2O13)n" RELATED FORMULA [ChEBI:] xref: KEGG DRUG:D03336 "KEGG DRUG" xref: KEGG DRUG:9005-38-3 "CAS Registry Number" xref: Beilstein:8192365 "Beilstein Registry Number" xref: ChemIDplus:9005-38-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:50248 is_a: CHEBI:53310 relationship: has_part CHEBI:58187 [Term] id: CHEBI:53350 name: sodium 2,4-dinitrobenzenesulfonate def: "The sodium salt of 2,4-dinitrobenzenesulfonic acid." [] synonym: "Sodium 2,4-dinitrobenzenesulphonate" RELATED [ChemIDplus:] synonym: "2,4-dinitrobenzenesulfonic acid sodium salt" RELATED [ChEBI:] synonym: "DNBSO3Na" RELATED [ChEBI:] synonym: "sodium 2,4-dinitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N2NaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSBYVRKLPCSLNV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6676807 "Beilstein Registry Number" xref: ChemIDplus:885-62-1 "CAS Registry Number" xref: CiteXplore:342294 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:53069 [Term] id: CHEBI:3481 name: cefamandole nafate def: "A cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side groups." [] synonym: "O-Formylcefamandole sodium" RELATED [ChEBI:] synonym: "sodium 7beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "Cephamandole nafate" RELATED [ChemIDplus:] synonym: "Cefamandol nafato" RELATED [ChemIDplus:] synonym: "C19H17N6NaO6S2" RELATED FORMULA [ChEBI:] synonym: "C19H17N6O6S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICZOIXFFVKYXOM-YCLOEFEOSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08102 "KEGG COMPOUND" xref: ChemIDplus:42540-40-9 "CAS Registry Number" xref: Beilstein:5403938 "Beilstein Registry Number" xref: KEGG DRUG:42540-40-9 "CAS Registry Number" xref: KEGG COMPOUND:42540-40-9 "CAS Registry Number" xref: DrugBank:DB01326 "DrugBank" xref: KEGG DRUG:D00909 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:36047 relationship: has_part CHEBI:53654 [Term] id: CHEBI:3483 name: cefazolin sodium def: "A cephalosporin sodium salt having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." [] synonym: "Cefazoline sodium" RELATED [ChemIDplus:] synonym: "Sodium cefazolin" RELATED [ChemIDplus:] synonym: "Monosodium cefazolin" RELATED [ChemIDplus:] synonym: "Sodium cephazolin" RELATED [ChemIDplus:] synonym: "Cefazolin sodium salt" RELATED [ChEBI:] synonym: "sodium (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N8O4S3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C14H13N8NaO4S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FLKYBGKDCCEQQM-WYUVZMMLSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:27164-46-1 "CAS Registry Number" xref: DrugBank:DB01327 "DrugBank" xref: KEGG DRUG:D00905 "KEGG DRUG" xref: CiteXplore:12569987 "PubMed citation" xref: Beilstein:4229326 "Beilstein Registry Number" xref: ChemIDplus:27164-46-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:53657 [Term] id: CHEBI:3498 name: cefotaxime sodium def: "A cephalosporin sodium salt having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] synonym: "sodium 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (6R,7R)-3-(acetoxymethyl)-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-carboxylate" RELATED [IUPAC:] synonym: "Cefotaxime" RELATED [ChemIDplus:] synonym: "Sodium 7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)cephalosporanate" RELATED [ChemIDplus:] synonym: "(+)-Cefotaxime sodium salt" RELATED [ChemIDplus:] synonym: "CTX" RELATED [KEGG DRUG:] synonym: "Sodium cefotaxime" RELATED [ChemIDplus:] synonym: "C16H16N5NaO7S2" RELATED FORMULA [ChEBI:] synonym: "C16H16N5O7S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZZMGZXNTDTSME-JUZDKLSSSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1804247 "Gmelin Registry Number" xref: KEGG COMPOUND:C08113 "KEGG COMPOUND" xref: Beilstein:8181277 "Beilstein Registry Number" xref: KEGG DRUG:D00919 "KEGG DRUG" xref: ChemIDplus:64485-93-4 "CAS Registry Number" xref: DrugBank:DB00493 "DrugBank" xref: KEGG COMPOUND:64485-93-4 "CAS Registry Number" xref: KEGG DRUG:64485-93-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:53670 [Term] id: CHEBI:53675 name: ceftazidime sodium def: "A cephalosporin sodium salt having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C22H21N6NaO7S2" RELATED FORMULA [ChEBI:] synonym: "C22H21N6O7S2.Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEEWDSDYUSEQML-ROMZVAKDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6629703 "Beilstein Registry Number" xref: ChemIDplus:73547-61-2 "CAS Registry Number" xref: DrugBank:DB00438 "DrugBank" xref: Gmelin:1804880 "Gmelin Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:3508 [Term] id: CHEBI:53692 name: sodium amidotrizoate alt_id: CHEBI:4493 def: "The sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography." [] synonym: "Diatrizoate sodium" RELATED [KEGG DRUG:] synonym: "sodium amidotrizoate" RELATED INN [KEGG DRUG:] synonym: "Sodium diacetyldiaminetriiodobenzoate" RELATED [ChEBI:] synonym: "3,5-Diacetylamino-2,4,6-trijodbenzosaeure natrium" RELATED [ChemIDplus:] synonym: "amidotrizoato sodico" RELATED INN [ChemIDplus:] synonym: "Diatriazoate" RELATED [DrugBank:] synonym: "Diatrizoate sodium salt" RELATED [ChemIDplus:] synonym: "Amidotrizoate" RELATED [DrugBank:] synonym: "Monosodium 3,5-diacetamido-2,4,6-triiodobenzoate" RELATED [ChemIDplus:] synonym: "natrii amidotrizoas" RELATED INN [ChemIDplus:] synonym: "amidotrizoate de sodium" RELATED INN [ChemIDplus:] synonym: "Diatrizoic acid sodium salt" RELATED [ChemIDplus:] synonym: "Sodium Diatrizoate" RELATED [ChemIDplus:] synonym: "sodium 3,5-diacetamido-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8I3N2NaO4" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYOIOAKZLALAP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00271 "DrugBank" xref: KEGG DRUG:D01013 "KEGG DRUG" xref: ChemIDplus:737-31-5 "CAS Registry Number" xref: Beilstein:4082984 "Beilstein Registry Number" xref: KEGG DRUG:737-31-5 "CAS Registry Number" is_a: CHEBI:37142 relationship: has_role CHEBI:37338 is_a: CHEBI:38700 relationship: has_part CHEBI:59731 [Term] id: CHEBI:53696 name: disodium L-tyrosinate def: "The disodium salt of L-tyrosine." [] synonym: "L-Tyrosine sodium salt (1:2)" RELATED [ChemIDplus:] synonym: "L-Tyrosine disodium salt" RELATED [ChemIDplus:] synonym: "disodium L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NNa2O3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/q;2*+1/p-2/t8-;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASIYFCYUCMQNGK-JZGIKJSDSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:9523689 "Beilstein Registry Number" xref: ChemIDplus:69847-45-6 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:32761 [Term] id: CHEBI:53730 name: remazole orange-3R def: "An azo dye having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene." [] synonym: "disodium 6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Brilliant orange 3R" RELATED [ChemIDplus:] synonym: "C20H17N3Na2O11S3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-22+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHGSXPASZBLGC-VPMNAVQSSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696055 "PubMed citation" xref: ChemIDplus:20262-58-2 "CAS Registry Number" xref: Beilstein:8819776 "Beilstein Registry Number" is_a: CHEBI:37533 is_a: CHEBI:35850 is_a: CHEBI:38700 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:53733 [Term] id: CHEBI:53731 name: remazole black-GR def: "A bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene." [] synonym: "Remazol Black GF" RELATED [ChemIDplus:] synonym: "Reactive Black 5" RELATED [ChemIDplus:] synonym: "tetrasodium 4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Remazol black B" RELATED [ChemIDplus:] synonym: "C26H21N5Na4O19S6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HFIYIRIMGZMCPC-YOLJWEMLSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17095-24-8 "CAS Registry Number" xref: CiteXplore:11696055 "PubMed citation" xref: CiteXplore:9819302 "PubMed citation" xref: Beilstein:8184406 "Beilstein Registry Number" is_a: CHEBI:48960 is_a: CHEBI:35850 is_a: CHEBI:38700 relationship: has_role CHEBI:37958 relationship: has_part CHEBI:53734 [Term] id: CHEBI:53767 name: chloramine T def: "Sodium salt derivative of toluene-4-sulfonamide with a chloro- substituent in place of an amino hydrogen." [] synonym: "Chlorazene" RELATED [ChemIDplus:] synonym: "Sodium p-toluenesulfonylchloramide" RELATED [ChemIDplus:] synonym: "Tampules" RELATED [ChemIDplus:] synonym: "Chlorina Aktivin" RELATED [ChemIDplus:] synonym: "Monochloramine T" RELATED [ChemIDplus:] synonym: "Tosylchloramide sodique" RELATED [ChemIDplus:] synonym: "Chlorazan" RELATED [ChemIDplus:] synonym: "Chlorseptol" RELATED [ChemIDplus:] synonym: "Multichlor" RELATED [ChemIDplus:] synonym: "Chloraseptine" RELATED [ChemIDplus:] synonym: "Tosylchloramidum natricum" RELATED [ChemIDplus:] synonym: "Heliogen" RELATED [ChemIDplus:] synonym: "Acti-chlore" RELATED [ChemIDplus:] synonym: "Chlorosol" RELATED [ChemIDplus:] synonym: "sodium chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tochlorine" RELATED [ChemIDplus:] synonym: "Chloramine-t" RELATED [NIST Chemistry WebBook:] synonym: "Chlorasan" RELATED [ChemIDplus:] synonym: "Chlorozone" RELATED [ChemIDplus:] synonym: "Sodium tosylchloramide" RELATED [ChemIDplus:] synonym: "Chloralone" RELATED [ChemIDplus:] synonym: "Mannolite" RELATED [ChemIDplus:] synonym: "Sodium N-chloro-p-toluenesulfonamide" RELATED [ChemIDplus:] synonym: "Sodium chloramine T" RELATED [ChemIDplus:] synonym: "Sodium p-toluenesulfonchloramide" RELATED [ChemIDplus:] synonym: "Tosilcloramida sodica" RELATED [ChemIDplus:] synonym: "Tolamine" RELATED [ChemIDplus:] synonym: "Chloramine-T" RELATED [ChemIDplus:] synonym: "(N-Chloro-p-toluenesulfonamido)sodium" RELATED [ChemIDplus:] synonym: "Chlorazone" RELATED [ChemIDplus:] synonym: "N-Chloro-p-toluenesulfonamide sodium" RELATED [ChemIDplus:] synonym: "C7H7ClNNaO2S" RELATED FORMULA [ChEBI:] synonym: "[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDQQXEISLMTGAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:127-65-1 "CAS Registry Number" xref: Beilstein:3599375 "Beilstein Registry Number" xref: CiteXplore:2758361 "PubMed citation" xref: NIST Chemistry WebBook:127-65-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:53787 relationship: has_role CHEBI:51076 relationship: has_role CHEBI:48219 [Term] id: CHEBI:31204 name: sodium 4-aminohippurate def: "The sodium salt of 4-aminohippuric acid." [] synonym: "Monosodium p-aminohippurate" RELATED [ChemIDplus:] synonym: "p-Aminohippuric acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium [(4-aminobenzoyl)amino]acetate" RELATED [IUPAC:] synonym: "PAH" RELATED [DrugBank:] synonym: "sodium N-(4-aminobenzoyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium p-aminophippurate" RELATED [KEGG DRUG:] synonym: "Aminohippurate sodium" RELATED [KEGG DRUG:] synonym: "Paraaminohippurate" RELATED [KEGG DRUG:] synonym: "4-Aminohippursaeure natriumsalz" RELATED [ChemIDplus:] synonym: "Sodium para-Aminohippurate" RELATED [DrugBank:] synonym: "Natrium 4-aminohippurat" RELATED [ChEBI:] synonym: "p-Aminohippurate sodium" RELATED [KEGG DRUG:] synonym: "Aminohippuric acid Sodium salt" RELATED [DrugBank:] synonym: "N-(4-Aminobenzoyl)glycine monosodium salt" RELATED [ChemIDplus:] synonym: "C9H9N2NaO3" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].Nc1ccc(cc1)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNZMYCAEMNVPHX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00345 "DrugBank" xref: KEGG DRUG:D01421 "KEGG DRUG" xref: KEGG DRUG:94-16-6 "CAS Registry Number" xref: ChemIDplus:94-16-6 "CAS Registry Number" xref: Beilstein:10732978 "Beilstein Registry Number" xref: DrugBank:94-16-6 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:33295 relationship: has_part CHEBI:104011 [Term] id: CHEBI:55387 name: monosodium acetylide def: "The salt formed from the acetylide monoanion and a single sodium cation." [] synonym: "sodium ethynide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HNa" RELATED FORMULA [ChEBI:] synonym: "[Na+].C#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H.Na/c1-2;/h1H;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFDZETWZUCDYMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1066-26-8 "CAS Registry Number" xref: Gmelin:174471 "Gmelin Registry Number" is_a: CHEBI:55386 is_a: CHEBI:38700 relationship: has_part CHEBI:55390 [Term] id: CHEBI:55388 name: disodium acetylide def: "The salt formed from the acetylide dianion and two sodium cations." [] synonym: "disodium ethynediide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2Na2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[C-]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2.2Na/c1-2;;/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAJKHNTVDCZXPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3674825 "Beilstein Registry Number" is_a: CHEBI:55386 is_a: CHEBI:38700 relationship: has_part CHEBI:30081 [Term] id: CHEBI:31363 name: carumonam sodium def: "The disodium salt of carumonam." [] synonym: "Carumonam sodium" EXACT [KEGG COMPOUND:] synonym: "Carumonam disodium salt" RELATED [ChemIDplus:] synonym: "disodium ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfonatoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12N6O10S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H12N6Na2O10S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGGXRVPCJUKHTQ-AHCAJXDVSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01560 "KEGG DRUG" xref: KEGG COMPOUND:86832-68-0 "CAS Registry Number" xref: KEGG COMPOUND:C13016 "KEGG COMPOUND" xref: ChemIDplus:86832-68-0 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:55492 [Term] id: CHEBI:31384 name: cefuzonam sodium def: "The sodium salt of cefuzonam." [] synonym: "sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "CZON" RELATED [ChemIDplus:] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cefzoname sodium" RELATED [ChemIDplus:] synonym: "C16H14N7O5S4.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C16H14N7NaO5S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N7O5S4.Na/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8;/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27);/q;+1/p-1/b21-9-;/t10-,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCMSQWPLFBUUKW-IXLPVNPSSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01687 "KEGG DRUG" xref: ChemIDplus:82219-81-6 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:55494 [Term] id: CHEBI:3512 name: ceftizoxime sodium def: "The sodium salt of ceftizoxime." [] synonym: "CZX" RELATED [KEGG DRUG:] synonym: "Ceftizoxim-natrium" RELATED [ChemIDplus:] synonym: "Ceftizoxime sodium" EXACT [KEGG COMPOUND:] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N5O5S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C13H12N5NaO5S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADLFUPFRVXCDMO-LIGXYSTNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08118 "KEGG COMPOUND" xref: KEGG DRUG:D00923 "KEGG DRUG" xref: ChemIDplus:68401-82-1 "CAS Registry Number" xref: KEGG COMPOUND:68401-82-1 "CAS Registry Number" xref: Beilstein:8464032 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:55498 [Term] id: CHEBI:59033 name: metamizole def: "The sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic." [] synonym: "meamizol sodico" RELATED INN [DrugBank:] synonym: "Novalgin" RELATED [ChemIDplus:] synonym: "Methylmelubrin" RELATED [ChemIDplus:] synonym: "Sulpyrine" RELATED [ChemIDplus:] synonym: "Analgin" RELATED [ChemIDplus:] synonym: "Algocalmin" RELATED [ChemIDplus:] synonym: "Analgin (sodium salt)" RELATED [ChEBI:] synonym: "Dipyrone" RELATED [DrugBank:] synonym: "Noraminophenazone methanesulfonate sodium salt" RELATED [ChemIDplus:] synonym: "sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "metamizole sodique" RELATED INN [DrugBank:] synonym: "Methampyrone" RELATED [ChemIDplus:] synonym: "Sodium (antipyrinylmethylamino)methanesulfonate" RELATED [ChemIDplus:] synonym: "Neomelurbrin" RELATED [ChemIDplus:] synonym: "Sodium methylaminoantipyrine methanesulfonate" RELATED [ChemIDplus:] synonym: "metamizolum natricum" RELATED INN [DrugBank:] synonym: "Sodium noramidopyrine methanesulfonate" RELATED [ChemIDplus:] synonym: "Noraminophenazone sodium mesylate" RELATED [ChemIDplus:] synonym: "C13H16N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJGAAPFSPWAYTJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" xref: ChemIDplus:68-89-3 "CAS Registry Number" xref: DrugBank:DB04817 "DrugBank" is_a: CHEBI:26410 is_a: CHEBI:22318 is_a: CHEBI:38700 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:35493 relationship: has_functional_parent CHEBI:31225 [Term] id: CHEBI:128458 name: disodium cromoglycate alt_id: CHEBI:3922 alt_id: CHEBI:106480 alt_id: CHEBI:3923 def: "The disodium salt of cromoglycic acid." [] synonym: "Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylate)" RELATED [ChemIDplus:] synonym: "cromoglicic acid" RELATED INN [KEGG DRUG:] 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: "Sodium cromolyn" RELATED [ChemIDplus:] synonym: "1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol" RELATED [ChemIDplus:] synonym: "Cromolyn sodium" RELATED [KEGG DRUG:] synonym: "Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropan" RELATED [ChemIDplus:] synonym: "disodium 5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5'-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid)" RELATED [ChemIDplus:] synonym: "Sodium cromoglicate" RELATED [KEGG DRUG:] synonym: "Cromoglycate disodium" RELATED [ChemIDplus:] synonym: "1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane" RELATED [ChemIDplus:] synonym: "Sodium cromoglycate" RELATED [ChemIDplus:] synonym: "Cromoglicic acid" RELATED [ChemIDplus:] synonym: "Cromolyn" RELATED [KEGG COMPOUND:] synonym: "Natrium cromoglicat" RELATED [ChemIDplus:] synonym: "disodium cromoglycate" EXACT [ChEMBL:] synonym: "5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "Sodium salt of 5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid" RELATED [ChEMBL:] synonym: "FPL-670" RELATED [ChEMBL:] synonym: "disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate" RELATED [ChEMBL:] synonym: "disodium 5-[3-(2-carboxylato-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylate" RELATED [ChEMBL:] synonym: "DSCG" RELATED [ChEMBL:] synonym: "C23H14Na2O11" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VLARUOGDXDTHEH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00526 "KEGG DRUG" xref: KEGG DRUG:15826-37-6 "CAS Registry Number" xref: Beilstein:3647577 "Beilstein Registry Number" xref: ChEMBL:128458 "ChEMBL COMPOUND" xref: ChemIDplus:16110-51-3 "CAS Registry Number" xref: CiteXplore:3128591 "PubMed citation" xref: ChemIDplus:15826-37-6 "CAS Registry Number" xref: DrugBank:DB01003 "DrugBank" xref: KEGG COMPOUND:16110-51-3 "CAS Registry Number" xref: KEGG DRUG:D07753 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:49167 relationship: has_part CHEBI:59039 [Term] id: CHEBI:9405 name: tartrazine def: "A synthetic lemon yellow azo dye used as a food colouring." [] synonym: "trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "FD & C Yellow no. 5" RELATED [ChemIDplus:] synonym: "Acid yellow 23" RELATED [ChemIDplus:] synonym: "Tartrazine" EXACT [KEGG COMPOUND:] synonym: "CI 19140" RELATED [ChemIDplus:] synonym: "4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid, trisodium salt" RELATED [ChemIDplus:] synonym: "C16H9N4O9S2.3Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C16H9N4Na3O9S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UJMBCXLDXJUMFB-GLCFPVLVSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1934-21-0 "CAS Registry Number" xref: KEGG COMPOUND:C07574 "KEGG COMPOUND" xref: CiteXplore:3425858 "PubMed citation" xref: ChemIDplus:1934-21-0 "CAS Registry Number" xref: Beilstein:906396 "Beilstein Registry Number" is_a: CHEBI:26410 is_a: CHEBI:38700 is_a: CHEBI:37533 relationship: has_role CHEBI:37958 [Term] id: CHEBI:5164 name: fosinopril sodium def: "The sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite." [] synonym: "fosinopril sodium" EXACT [KEGG DRUG:] synonym: "sodium (2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45NNaO7P" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVTJZMHAIQQZTL-HREVRLCXSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:88889-14-9 "CAS Registry Number" xref: ChemIDplus:88889-14-9 "CAS Registry Number" xref: KEGG DRUG:D00622 "KEGG DRUG" xref: Beilstein:6840563 "Beilstein Registry Number" is_a: CHEBI:26273 is_a: CHEBI:26043 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35674 is_a: CHEBI:38700 relationship: has_part CHEBI:59125 [Term] id: CHEBI:59164 name: balsalazide disodium def: "The dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis." [] synonym: "balsalazide sodium" RELATED [ChEBI:] synonym: "sodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate hydrate (2:1:2)" RELATED [IUPAC:] synonym: "bisalazine disodium" RELATED [ChEBI:] synonym: "disodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 5-[4-(2-carboxyethylcarbamoyl)phenylazo]salicylate" RELATED [ChEBI:] synonym: "bisalazide sodique" RELATED [ChEBI:] synonym: "disodium balsalazide" RELATED [KEGG DRUG:] synonym: "natrii balsalazidum" RELATED [ChEBI:] synonym: "disodium 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoate dihydrate" RELATED [ChEBI:] synonym: "C17H17N3Na2O8" RELATED FORMULA [ChEBI:] synonym: "O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/q;2*+1;;/p-2/b20-19+;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XDCNKOBSQURQOZ-MVIJUDHYSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01014 "DrugBank" xref: KEGG DRUG:150399-21-6 "CAS Registry Number" xref: KEGG DRUG:D02715 "KEGG DRUG" xref: ChemIDplus:150399-21-6 "CAS Registry Number" xref: Beilstein:8245993 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:267413 is_a: CHEBI:35505 relationship: has_role CHEBI:55324 relationship: has_role CHEBI:49201 relationship: has_role CHEBI:35475 relationship: has_part CHEBI:59165 [Term] id: CHEBI:140536 name: bromfenac sodium salt def: "The sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form." [] synonym: "bromfenac sodium" RELATED [ChemIDplus:] synonym: "Sodium; [2-amino-3-(4-bromo-benzoyl)-phenyl]-acetate" RELATED [ChEMBL:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11BrNNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZFGMQJYAFHESD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91714-93-1 "CAS Registry Number" xref: ChEMBL:140536 "ChEMBL COMPOUND" xref: Beilstein:6034130 "Beilstein Registry Number" is_a: CHEBI:38700 is_a: CHEBI:22726 is_a: CHEBI:48975 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 is_a: CHEBI:37141 relationship: has_part CHEBI:59175 [Term] id: CHEBI:59176 name: bromfenac sodium salt sesquihydrate def: "The sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction." [] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [ChEBI:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [IUPAC:] synonym: "sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate" RELATED [ChemIDplus:] synonym: "bromfenac sodium hydrate" RELATED [KEGG DRUG:] synonym: "bromfenac sodium" RELATED [KEGG DRUG:] synonym: "sodium [2-amino-3-(p-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [ChEBI:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate--water (2/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromfenac monosodium salt sesquihydrate" RELATED [ChEBI:] synonym: "C30H28Br2N2Na2O9" RELATED FORMULA [ChEBI:] synonym: "O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PPOSVVJOVKVBPW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00963 "DrugBank" xref: ChemIDplus:120638-55-3 "CAS Registry Number" xref: KEGG DRUG:D03163 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:35481 is_a: CHEBI:22726 is_a: CHEBI:48975 is_a: CHEBI:35505 is_a: CHEBI:37141 relationship: has_part CHEBI:59175 [Term] id: CHEBI:31377 name: cefpiramide sodium def: "The sodium salt of cefpiramide." [] synonym: "sodium (6R,7R)-7-((R)-2-(4-hydroxy-6-methylnicotinamido)-2-(p-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate" RELATED [ChemIDplus:] synonym: "Cefpiramide sodium" EXACT [KEGG COMPOUND:] synonym: "sodium (6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H23N8NaO7S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIWWMGQFMUUYIY-ALLHVENQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13376 "KEGG COMPOUND" xref: ChemIDplus:74849-93-7 "CAS Registry Number" xref: KEGG DRUG:D01904 "KEGG DRUG" xref: DrugBank:DB00430 "DrugBank" xref: KEGG COMPOUND:74849-93-7 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:59214 [Term] id: CHEBI:3545 name: cephapirin sodium def: "The sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci." [] synonym: "monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChemIDplus:] synonym: "Sodium cefapirin" RELATED [KEGG COMPOUND:] synonym: "sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7-(pyrid-4-ylthioacetamido)cephalosporanate" RELATED [ChEBI:] synonym: "Cefapirin sodium" RELATED [KEGG COMPOUND:] synonym: "Cephapirin sodium" EXACT [KEGG COMPOUND:] synonym: "C17H16N3NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEOUKPOQQEQSX-OALZAMAHSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00908 "KEGG DRUG" xref: ChemIDplus:24356-60-3 "CAS Registry Number" xref: Patent:US3422100 "Patent" xref: Patent:US3503967 "Patent" xref: KEGG COMPOUND:24356-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C08101 "KEGG COMPOUND" xref: DrugBank:DB01139 "DrugBank" xref: Patent:US3578661 "Patent" xref: Beilstein:4900637 "Beilstein Registry Number" is_a: CHEBI:23066 relationship: has_role CHEBI:36047 is_a: CHEBI:38700 relationship: has_part CHEBI:59217 [Term] id: CHEBI:59247 name: sulcofuron-sodium def: "The sodium salt of sulcofuron." [] synonym: "N-3,4-Dichlorophenyl N-5-chloro-2-(2-sodium sulfonyl-4-chlorophenoxy)phenyl urea" RELATED [ChemIDplus:] synonym: "sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3,4-Dichlorophenyl)-N'-2-(2-sulfo-4-chlorophenoxy)-5-chlorophenyl urea sodium salt" RELATED [ChemIDplus:] synonym: "Sodium 5-chloro-2-(4-chloro-2-((((3,4-dichlorophenyl)amino)carbonyl)amino)phenoxy)benzenesulphonate" RELATED [ChemIDplus:] synonym: "Sodium 5-chloro-2-(4-chloro-2-(3-(3,4-dichlorophenyl)-ureido)phenoxy)benzenesulfonate" RELATED [ChemIDplus:] synonym: "Sulcofuron" RELATED [ChemIDplus:] synonym: "C19H11Cl4N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12Cl4N2O5S.Na/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;/h1-9H,(H2,24,25,26)(H,27,28,29);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMGNJWORLGLLHQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3567-25-7 "CAS Registry Number" xref: CiteXplore:8841454 "PubMed citation" is_a: CHEBI:25705 is_a: CHEBI:38700 relationship: has_role CHEBI:53000 is_a: CHEBI:47857 relationship: has_part CHEBI:59248 [Term] id: CHEBI:34617 name: cefotetan disodium def: "The disodium salt of cefotetan." [] synonym: "disodium 7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefotetan disodium" EXACT [KEGG COMPOUND:] synonym: "Cefotetan sodium" RELATED [KEGG COMPOUND:] synonym: "disodium (6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H15N7Na2O8S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQQALMSFFARWPK-GLHLDKNHSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:74356-00-6 "CAS Registry Number" xref: KEGG DRUG:D02228 "KEGG DRUG" xref: Beilstein:5716628 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:59358 relationship: has_role CHEBI:36047 [Term] id: CHEBI:59390 name: cephalexin sodium def: "The sodium salt of cephalexin." [] synonym: "cefalexin sodium" RELATED [ChEBI:] synonym: "sodium (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O4S.Na/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;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);/q;+1/p-1/t10-,11-,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZDYPHVJLWMLJI-CYJZLJNKSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00567 "DrugBank" xref: Beilstein:8376600 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:59392 [Term] id: CHEBI:3559 name: cerivastatin sodium def: "The sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity." [] synonym: "(+)-sodium (3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoate" RELATED [ChemIDplus:] synonym: "sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33FNNaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPUADMRJQVPIAS-QCVDVZFFSA-M" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00439 "DrugBank" xref: KEGG DRUG:D00889 "KEGG DRUG" xref: Beilstein:8466341 "Beilstein Registry Number" xref: ChemIDplus:143201-11-0 "CAS Registry Number" xref: Patent:US5177080 "Patent" is_a: CHEBI:38700 relationship: has_part CHEBI:406059 relationship: has_role CHEBI:35664 relationship: has_role CHEBI:35679 [Term] id: CHEBI:59511 name: cilastatin sodium def: "The monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products." [] synonym: "sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC:] synonym: "sodium (Z)-7-(((R)-2-amino-2-carboxyethyl)thio)-2-((S)-2,2-dimethylcyclopropanecarboxamido)-2-heptenoate" RELATED [ChemIDplus:] synonym: "sodium (2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine monosodium salt" RELATED [ChEBI:] synonym: "C16H25N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXPBTTUOVWMPJN-QBNHLFMHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8179743 "Beilstein Registry Number" xref: DrugBank:DB01597 "DrugBank" xref: KEGG DRUG:D02194 "KEGG DRUG" xref: ChemIDplus:81129-83-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:59512 relationship: has_role CHEBI:59499 relationship: has_role CHEBI:37670 [Term] id: CHEBI:7477 name: naproxen sodium def: "The sodium salt of naproxen." [] synonym: "sodium (2S)-2-(6-methoxy-2-naphthyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetate" RELATED [ChemIDplus:] synonym: "C14H13NaO3" RELATED FORMULA [ChEBI:] synonym: "C14H13O3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDBRNDSHEYLDJV-FVGYRXGTSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26159-34-2 "CAS Registry Number" xref: DrugBank:DB00788 "DrugBank" xref: Beilstein:6378035 "Beilstein Registry Number" xref: KEGG DRUG:D00970 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:59527 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35475 [Term] id: CHEBI:59586 name: clodronic acid disodium salt def: "The disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." [] synonym: "clodronate disodium" RELATED [KEGG DRUG:] synonym: "disodium (dichloromethylene)diphosphonate" RELATED [ChemIDplus:] synonym: "clodronate sodium" RELATED [ChemIDplus:] synonym: "sodium clodronate" RELATED [ChemIDplus:] synonym: "clodronic acid disodium salt" EXACT [KEGG DRUG:] synonym: "disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium clodronate" RELATED [ChemIDplus:] synonym: "disodium dichloromethylene diphosphonate" RELATED [ChemIDplus:] synonym: "disodium dihydrogen (dichloromethylene)diphosphonate" RELATED [ChemIDplus:] synonym: "disodium (dichloromethylene)bisphosphonate" RELATED [ChemIDplus:] synonym: "CH2Cl2Na2O6P2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJKBJIYDJLVSAO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5841154 "Beilstein Registry Number" xref: KEGG DRUG:22560-50-5 "CAS Registry Number" xref: ChemIDplus:22560-50-5 "CAS Registry Number" xref: KEGG DRUG:D07720 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:59585 relationship: has_role CHEBI:50646 [Term] id: CHEBI:59587 name: disodium clodronate tetrahydrate def: "The tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." [] synonym: "disodium (dichloromethylene)disphosphonate tetrahydrate" RELATED [ChEBI:] synonym: "clodronate disodium" RELATED [ChEBI:] synonym: "disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]--water(1/4)" EXACT IUPAC_NAME [IUPAC:] synonym: "clodronate disodium tetrahydrate" RELATED [ChEBI:] synonym: "CH10Cl2Na2O10P2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2/q;2*+1;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XWHPUCFOTRBMGS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:88416-50-6 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:59586 relationship: has_role CHEBI:50646 [Term] id: CHEBI:34650 name: colistimethate sodium alt_id: CHEBI:597110 def: "A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic derivative, it is used in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii." [] synonym: "sodium colistinemethanesulfonate" RELATED [ChemIDplus:] synonym: "colistimethate sodium" RELATED INN [ChemIDplus:] synonym: "Colistin sodium methanesulfonate" RELATED [KEGG COMPOUND:] synonym: "sodium colistimethate" RELATED [ChemIDplus:] synonym: "pentasodium colistinmethanesulfonate" RELATED [ChemIDplus:] synonym: "colistimethate" RELATED [DrugBank:] synonym: "colistin sulfomethate sodium" RELATED [ChemIDplus:] synonym: "sodium colistin methanesulfonate" RELATED [ChemIDplus:] synonym: "colistin sulfomethate" RELATED [ChemIDplus:] synonym: "Colistimethate sodium" EXACT [KEGG COMPOUND:] synonym: "Colistin methanesulfonate" RELATED [ChEMBL:] synonym: "C57H102N16Na5O28S5R" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C13553 "KEGG COMPOUND" xref: DrugBank:DB01111 "DrugBank" xref: ChemIDplus:8068-28-8 "CAS Registry Number" xref: KEGG COMPOUND:8068-28-8 "CAS Registry Number" xref: CiteXplore:18625681 "PubMed citation" xref: CiteXplore:16931410 "PubMed citation" xref: KEGG DRUG:D02049 "KEGG DRUG" is_a: CHEBI:59062 relationship: has_functional_parent CHEBI:37943 is_a: CHEBI:25903 relationship: has_role CHEBI:50266 is_a: CHEBI:38700 relationship: has_part CHEBI:59661 relationship: has_part CHEBI:59663 relationship: has_part CHEBI:59664 [Term] id: CHEBI:59663 name: colistin A sodium methanesulfonate def: "Colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite." [] synonym: "polymyxin E1 sulfomethate sodium" RELATED [ChEBI:] synonym: "polymyxin E1 sodium methanesulfonate" RELATED [ChEBI:] synonym: "colistin A sulfomethate sodium" RELATED [ChEBI:] synonym: "pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H105N16Na5O28S5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQWHCHZFYPIVRV-VLLYEMIKSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:59064 is_a: CHEBI:59062 is_a: CHEBI:25903 relationship: has_part CHEBI:59666 [Term] id: CHEBI:59664 name: colistin B sodium methanesulfonate def: "Colistin B in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite." [] synonym: "pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "polymyxin E2 sulfomethate sodium" RELATED [ChEBI:] synonym: "colistin B sulfomethate sodium" RELATED [ChEBI:] synonym: "polymyxin E2 sodium methanesulfonate" RELATED [ChEBI:] synonym: "C57H103N16Na5O28S5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H108N16O28S5.5Na/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95;;;;;/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;/q;5*+1/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+;;;;;/m1...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZLRYLCDDODFHL-WSNMVEPOSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:59673 relationship: has_part CHEBI:59667 is_a: CHEBI:25903 is_a: CHEBI:59062 [Term] id: CHEBI:4318 name: dantrolene sodium (anhydrous) def: "The anhydrous sodium salt of dantrolene." [] synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin sodium" RELATED [ChemIDplus:] synonym: "anhydrous dantrolene sodium" RELATED [ChEBI:] synonym: "Dantrolene sodium anhydrous" RELATED [KEGG COMPOUND:] synonym: "dantrolene sodium" RELATED [ChemIDplus:] synonym: "sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9N4NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSRLIXGNPXAZHD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14663-23-1 "CAS Registry Number" xref: KEGG COMPOUND:14663-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C07933 "KEGG COMPOUND" xref: Beilstein:5698800 "Beilstein Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:59697 [Term] id: CHEBI:184644 name: dantrolene sodium hemiheptahydrate def: "A hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium." [] synonym: "dantrolene sodium" RELATED [ChEBI:] synonym: "sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide--water (2/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "DANTROLENE SODIUM" RELATED [ChEMBL:] synonym: "C28H32N8Na2O17" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=LTWQNYPDAUSXBC-CDJGKPBYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:24868-20-0 "CAS Registry Number" xref: ChEMBL:10354395 "PubMed citation" xref: KEGG DRUG:D02274 "KEGG DRUG" xref: ChEMBL:184644 "ChEMBL COMPOUND" xref: ChEMBL:3806610 "PubMed citation" xref: ChemIDplus:24868-20-0 "CAS Registry Number" xref: DrugBank:DB01219 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:4318 relationship: has_role CHEBI:51371 [Term] id: CHEBI:59715 name: sodium squarate def: "The disodium salt of squaric acid." [] synonym: "disodium squarate" RELATED [ChEBI:] synonym: "disodium 3,4-dioxocyclobut-1-ene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4Na2O4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4.2Na/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNUVOQUVNRHMOA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6541909 "Beilstein Registry Number" is_a: CHEBI:59713 is_a: CHEBI:38700 [Term] id: CHEBI:60070 name: ertapenem sodium def: "The monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required." [] synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [ChEBI:] synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxyphenyl)carbamoyl]-3-pyrrolidinyl}thio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [ChEBI:] synonym: "C22H24N3NaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXNAQFZBWUNWJM-HRXMHBOMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8182202 "Beilstein Registry Number" xref: DrugBank:DB00303 "DrugBank" xref: KEGG DRUG:D04049 "KEGG DRUG" xref: ChemIDplus:153773-82-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:60071 relationship: has_role CHEBI:36047 [Term] id: CHEBI:141644 name: trisodium phosphonoformate def: "The trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity." [] synonym: "foscarnet sodium" RELATED INN [KEGG DRUG:] synonym: "trisodium phosphonoformate" EXACT [ChEMBL:] synonym: "trisodium dioxidophosphinecarboxylate oxide" RELATED [ChEMBL:] synonym: "trisodium carboxyphosphate (anhydrous)" RELATED [ChEBI:] synonym: "foscarneto sodico" RELATED INN [ChemIDplus:] synonym: "foscarnet sodique" RELATED INN [ChemIDplus:] synonym: "FOSCARNET SODIUM" RELATED [ChEMBL:] synonym: "foscarnetum natricum" RELATED INN [ChemIDplus:] synonym: "trisodium carboxyphosphate" RELATED [ChemIDplus:] synonym: "trisodium phosphonoformate (anhydrous)" RELATED [ChEBI:] synonym: "foscarnet sodium" RELATED [ChEMBL:] synonym: "CNa3O5P" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DFHAXXVZCFXGOQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63585-09-1 "CAS Registry Number" xref: KEGG DRUG:D00579 "KEGG DRUG" xref: DrugBank:DB00529 "DrugBank" xref: ChEMBL:141644 "ChEMBL COMPOUND" xref: KEGG DRUG:63585-09-1 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:60268 relationship: has_role CHEBI:36044 [Term] id: CHEBI:60269 name: trisodium phosphonoformate hexahydrate def: "The hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity." [] synonym: "trisodium phosphonoformate hexahydrate" EXACT [KEGG DRUG:] synonym: "foscarnet sodium hexahydrate" RELATED [KEGG DRUG:] synonym: "CH12Na3O11P" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2/q;3*+1;;;;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ILRVASBWNRYBFD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:34156-56-4 "CAS Registry Number" xref: DrugBank:DB00529 "DrugBank" xref: ChemIDplus:34156-56-4 "CAS Registry Number" xref: KEGG DRUG:D02267 "KEGG DRUG" is_a: CHEBI:35505 relationship: has_part CHEBI:141644 relationship: has_role CHEBI:36044 [Term] id: CHEBI:60773 name: porfimer sodium def: "The sodium salt of porfimer. The purified component of haematoporphyrin derivative, it consists of a mixture of oligomeric porphyrins formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2. After addition of hydrochloric acid and/or sodium hydroxide to pH 7.2 - 7.9, it is used as a photosensitiser in photodynamic therapy of non-small cell lung cancer, oesophageal cancer, and superficial bladder cancer. The drug is administered by slow intravenous injection and accumulates in malignant tissue. After 40-50 hours, it is activated by laser light at 630 nm, delivered to the tumour using a fibre optic guide. Subsequent spin transfer to oxygen molecules within the tissue, generates highly reactive singlet oxygen, and subsequent radical reactions generate superoxide and hydroxyl radicals. Propagation of radical reactions ultimately kills the tumour cells." [] synonym: "porfimer sodico" RELATED INN [ChemIDplus:] synonym: "Photofrin" RELATED BRAND_NAME [ChemIDplus:] synonym: "porfimer sodium" RELATED INN [ChemIDplus:] synonym: "porfimerum natricum" RELATED INN [ChemIDplus:] synonym: "porfimere sodique" RELATED INN [ChemIDplus:] xref: DrugBank:DB00707 "DrugBank" xref: Reaxys:8537222 "Reaxys Registry Number" xref: ChemIDplus:87806-31-3 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:22587 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:47868 relationship: has_part CHEBI:60774 [Term] id: CHEBI:6834 name: methohexital sodium def: "The sodium salt of methohexital." [] synonym: "Brevital sodium" RELATED BRAND_NAME [ChemIDplus:] synonym: "Brietal Sodium" RELATED BRAND_NAME [ChEBI:] synonym: "sodium methohexital" RELATED [ChemIDplus:] synonym: "sodium 5-(hex-3-yn-2-yl)-1-methyl-4,6-dioxo-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 5-allyl-1-methyl-5-(1-methyl-2- pentynyl)barbiturate" RELATED [ChemIDplus:] synonym: "methohexitone sodium" RELATED [ChemIDplus:] synonym: "Brevital" RELATED BRAND_NAME [ChemIDplus:] synonym: "C14H17N2NaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O3.Na/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18;/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXZREBVGAGZHS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00712 "KEGG DRUG" xref: ChemIDplus:309-36-4 "CAS Registry Number" xref: DrugBank:DB00474 "DrugBank" xref: Reaxys:4284264 "Reaxys Registry Number" xref: Patent:US2872448 "Patent" xref: KEGG DRUG:309-36-4 "CAS Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:60792 relationship: has_role CHEBI:38877 [Term] id: CHEBI:32124 name: secobarbital sodium def: "The monosodium salt of secobarbital." [] synonym: "sodium secobarbital" RELATED [ChemIDplus:] synonym: "sodium 2,4,6-trioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)tetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "secobarbitone sodium" RELATED [ChemIDplus:] synonym: "sodium 5-allyl-5-(1-methylbutyl)barbiturate" RELATED [ChemIDplus:] xref: KEGG DRUG:D01310 "KEGG DRUG" xref: ChemIDplus:309-43-3 "CAS Registry Number" xref: DrugBank:DB00418 "DrugBank" xref: KEGG DRUG:309-43-3 "CAS Registry Number" xref: Reaxys:5369275 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_part CHEBI:60810 relationship: has_role CHEBI:60807 relationship: has_role CHEBI:50268 relationship: has_role CHEBI:35717 [Term] id: CHEBI:61000 name: erythrosine sodium def: "An organic sodium salt that has as its counterion a tetraiodofluorescein dianion." [] synonym: "disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythrosin" RELATED [ChemIDplus:] synonym: "FD&C Red No. 3" RELATED [ChemIDplus:] synonym: "1427 Red" RELATED [ChemIDplus:] synonym: "Erythrosine sodium (close form)" RELATED [ChemIDplus:] synonym: "Acid red 51" RELATED [ChemIDplus:] synonym: "Erythrosine" RELATED [ChemIDplus:] synonym: "2,4,5,7-Tetraiodofluorescein disodium salt" RELATED [ChemIDplus:] synonym: "1671 Red" RELATED [ChemIDplus:] synonym: "Erythrosin BS" RELATED [ChemIDplus:] synonym: "3',6-Dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'(9H)xanthen)-one disodium salt" RELATED [ChemIDplus:] synonym: "2',4',5',7'-Tetraiodofluoroescein disodium salt" RELATED [ChemIDplus:] synonym: "Erythrosin B" RELATED [ChemIDplus:] synonym: "Erythrosin B sodium salt" RELATED [ChemIDplus:] synonym: "Food Color Red 3" RELATED [ChemIDplus:] synonym: "Aizen Food Red 3" RELATED [ChemIDplus:] synonym: "Aizen erythrosine" RELATED [ChemIDplus:] synonym: "C20H8I4Na2O5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H10I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,9,18,25H,(H,27,28);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QRPPCKNTXBSLNK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:15206583 "PubMed citation" xref: ChemIDplus:16423-68-0 "CAS Registry Number" xref: Reaxys:3583865 "Reaxys Registry Number" is_a: CHEBI:38700 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:31632 name: fondaparinux sodium def: "An organic sodium salt, being the decasodium salt of fondaparinux." [] synonym: "Arixtra" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, decasodium salt" RELATED [ChemIDplus:] synonym: "decasodium methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H45N3Na10O49S8" RELATED FORMULA [ChEBI:] synonym: "C31H43N3O49S8.10Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEKSTYNIJLDDAZ-JASSWCPGSA-F" RELATED InChIKey [ChEBI:] xref: CiteXplore:19636575 "PubMed citation" xref: KEGG DRUG:114870-03-0 "CAS Registry Number" xref: Reaxys:11096637 "Reaxys Registry Number" xref: KEGG DRUG:D01844 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_part CHEBI:61038 [Term] id: CHEBI:61039 name: sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose def: "An organic sodium salt comprising the monosodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine" [] synonym: "sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "sodium 6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NNaO14S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO14S.Na/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25;/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25);/q;+1/p-1/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YODWMXAQPLYMJP-CZTWLNPSSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:61041 [Term] id: CHEBI:61045 name: sodium N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine def: "An organic sodium salt comprising the monosodium salt of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine." [] synonym: "sodium 2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:] synonym: "Na beta-D-GalNAc-(1->6)-[6-O-O3S-beta-D-Glc-(1->3)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "sodium 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Na beta-D-GalpNAc-(1->6)-[6-O-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc" RELATED [ChEBI:] synonym: "C22H37N2NaO19S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O19S.Na/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37;/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37);/q;+1/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZKDTXZLXUULRO-GDZJUOCTSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:61046 [Term] id: CHEBI:61052 name: disodium 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine def: "An organic sodium salt comprising the disodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine" [] synonym: "Na2 6-O-O3S-beta-D-Glc-(1->3)-[6-O-O3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc" RELATED [ChEBI:] synonym: "disodium 6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46N2Na2O27S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O27S2.2Na/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48;;/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWQYROMSQCSTM-XTBFJDAWSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:16164415 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:61054 [Term] id: CHEBI:61217 name: monosodium benzylpenicilloate def: "An organic sodium salt having benzylpenicilloate as the counterion." [] synonym: "monosodium D-alpha-benzylpenicilloate" RELATED [ChEBI:] synonym: "sodium (2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O5S.Na/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLWEQBVKFKCSB-GRMSKOJTSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:13761469 "PubMed citation" is_a: CHEBI:38700 relationship: has_part CHEBI:61220 [Term] id: CHEBI:61226 name: 2-benzyl-4-sodium oxidomethylene-5-oxazolone def: "An organic sodium salt having 2-benzyl-4-oxidomethylene-5-oxazolone as the counterion." [] synonym: "sodium (2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzyl-4-sodium hydroxymethylene-5-oxazolone" RELATED [ChEBI:] synonym: "2-benzyl-4-hydroxymethylene-5-oxazolinone sodium salt" RELATED [ChEBI:] synonym: "C11H8NNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9NO3.Na/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8;/h1-5,7,13H,6H2;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPXVQIOSITVUNQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 relationship: has_part CHEBI:61228 [Term] id: CHEBI:9561 name: thiopental sodium def: "An organic sodium salt having thiopental(1-) as the counter-ion." [] synonym: "thiopental sodium" RELATED INN [ChemIDplus:] synonym: "sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate" RELATED [ChemIDplus:] synonym: "sodium pentothal" RELATED [ChemIDplus:] synonym: "sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate" RELATED [ChemIDplus:] synonym: "thiopentone sodium" RELATED [ChEBI:] synonym: "sodium thiopental" RELATED [ChemIDplus:] synonym: "thiopental sodique" RELATED INN [ChemIDplus:] synonym: "monosodium 5-ethyl-5-(1-methylbutyl) thiobarbiturate" RELATED [ChemIDplus:] synonym: "penthiobarbital sodium" RELATED [ChemIDplus:] synonym: "thiopentalum natricum" RELATED INN [ChemIDplus:] synonym: "tiopental sodico" RELATED INN [ChemIDplus:] synonym: "sodium thiopentobarbital" RELATED [ChemIDplus:] synonym: "sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium thiopentone" RELATED [ChemIDplus:] synonym: "sodium pentothiobarbital" RELATED [ChemIDplus:] synonym: "C11H17N2NaO2S" RELATED FORMULA [ChEBI:] synonym: "C11H17N2O2S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O2S.Na/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);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWLILQARPMWUHA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71-73-8 "CAS Registry Number" xref: KEGG DRUG:71-73-8 "CAS Registry Number" xref: Patent:US2153729 "Patent" xref: Reaxys:5198928 "Reaxys Registry Number" xref: Patent:US2876225 "Patent" xref: DrugBank:DB00599 "DrugBank" xref: KEGG DRUG:D00714 "KEGG DRUG" is_a: CHEBI:38700 relationship: has_role CHEBI:38877 relationship: has_part CHEBI:61485 [Term] id: CHEBI:38702 name: inorganic sodium salt synonym: "inorganic sodium salts" RELATED [ChEBI:] is_a: CHEBI:24839 is_a: CHEBI:26714 [Term] id: CHEBI:26709 name: sodium hydrogensulfite def: "A sulfite salt that has formula HNaO3S." [] synonym: "sodium bisulphite" RELATED [ChemIDplus:] synonym: "sodium bisulfite" RELATED [ChemIDplus:] synonym: "sodium hydrogen sulfite" RELATED [ChemIDplus:] synonym: "Natriumbisulfit" RELATED [ChEBI:] synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumhydrogensulfit" RELATED [ChEBI:] synonym: "NaHSO3" RELATED [IUPAC:] synonym: "saures Natriumsulfit" RELATED [ChEBI:] synonym: "primaeres Natriumsulfit" RELATED [ChEBI:] synonym: "HNaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].OS([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAQJAXMDSEUJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7631-90-5 "CAS Registry Number" xref: Gmelin:22395 "Gmelin Registry Number" relationship: has_role CHEBI:25435 relationship: has_part CHEBI:17137 is_a: CHEBI:38702 is_a: CHEBI:48857 [Term] id: CHEBI:30141 name: sodium tetrahydroaluminate def: "An inorganic sodium salt that has formula AlH4Na." [] synonym: "sodium aluminum hydride" RELATED [ChemIDplus:] synonym: "sodium tetrahydroaluminate(1-)" RELATED [ChemIDplus:] synonym: "sodium aluminum tetrahydride" RELATED [ChemIDplus:] synonym: "sodium tetrahydroaluminate" EXACT [ChemIDplus:] synonym: "sodium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum sodium hydride" RELATED [ChemIDplus:] synonym: "Na[AlH4]" RELATED [ChEBI:] synonym: "AlH4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.Na.4H/q-1;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYCIYRTKITUKR-UHFFFAOYSA-N" RELATED InChIKey [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 def: "An arsenic molecular entity that has formula As3Na3O7." [] synonym: "sodium metaarsenite" EXACT [ChemIDplus:] synonym: "Sodium arsenite" RELATED [KEGG COMPOUND:] synonym: "(NaAsO2)n" RELATED [ChEBI:] synonym: "NaAsO2" RELATED [ChEBI:] synonym: "sodium meta-arsenite" RELATED [ChEBI:] synonym: "Sodium dioxoarsenate" RELATED [KEGG COMPOUND:] synonym: "catena-poly[(oxidoarsenate-mu-oxido)]sodium" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(+)n-(-As(O(-))O-)-n" RELATED [ChEBI:] synonym: "As3Na3O7" RELATED FORMULA [ChEBI:] synonym: "AsNaO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1S/As3O7.3Na/c4-1(5)9-3(8)10-2(6)7;;;/q-5;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMHFAZFKCQGNFO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11906 "KEGG COMPOUND" xref: KEGG COMPOUND:7784-46-5 "CAS Registry Number" xref: ChemIDplus:7784-46-5 "CAS Registry Number" is_a: CHEBI:22632 relationship: has_role CHEBI:24852 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:33282 relationship: has_role CHEBI:24527 relationship: has_role CHEBI:33288 is_a: CHEBI:38702 [Term] id: CHEBI:35607 name: trisodium vanadate alt_id: CHEBI:475853 def: "An inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-)" [] synonym: "sodium vanadate" RELATED [ChemIDplus:] synonym: "sodium vanadate(V)" RELATED [ChemIDplus:] synonym: "trisodium orthovanadate" RELATED [ChemIDplus:] synonym: "sodium vanadium oxide" RELATED [ChemIDplus:] synonym: "Na3VO4" RELATED [IUPAC:] synonym: "trisodium trioxido(oxo)vanadium" RELATED [ChEBI:] synonym: "vanadic acid (H3VO4), sodium salt" RELATED [ChemIDplus:] synonym: "sodium tetraoxidovanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetraoxovanadate(3-)" RELATED [ChemIDplus:] synonym: "sodium tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadic acid, trisodium salt" RELATED [ChemIDplus:] synonym: "trisodium vanadate" EXACT [ChemIDplus:] synonym: "vanadate (VO4(3-)), trisodium" RELATED [ChemIDplus:] synonym: "sodium o-vanadate" RELATED [ChemIDplus:] synonym: "sodium pervanadate" RELATED [ChemIDplus:] synonym: "trisodium tetraoxovanadate" RELATED [ChemIDplus:] synonym: "sodium vanadate (ortho)" RELATED [ChemIDplus:] synonym: "Na3O4V" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Na.4O.V/q3*+1;;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=IHIXIJGXTJIKRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:12153548 "Beilstein Registry Number" xref: ChemIDplus:13721-39-6 "CAS Registry Number" xref: Gmelin:2388949 "Gmelin Registry Number" xref: Gmelin:38128 "Gmelin Registry Number" xref: Gmelin:1600790 "Gmelin Registry Number" xref: Gmelin:2389118 "Gmelin Registry Number" relationship: has_part CHEBI:46442 relationship: has_role CHEBI:35608 is_a: CHEBI:38702 [Term] id: CHEBI:32149 name: sodium sulfate def: "An inorganic sodium salt that has formula O4S.2Na." [] synonym: "sodium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "disodium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "sodium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "salt cake" RELATED [NIST Chemistry WebBook:] synonym: "Na2SO4" RELATED [IUPAC:] synonym: "Natriumsulfat" RELATED [NIST Chemistry WebBook:] synonym: "sodium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "Sodium sulfate" EXACT [KEGG COMPOUND:] synonym: "disodium sulfate" RELATED [NIST Chemistry WebBook:] synonym: "O4S.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Na2O4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMZURENOXWZQFD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7757-82-6 "CAS Registry Number" xref: ChemIDplus:7757-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C13199 "KEGG COMPOUND" xref: KEGG COMPOUND:7757-82-6 "CAS Registry Number" is_a: CHEBI:38702 [Term] id: CHEBI:32586 name: sodium sulfate decahydrate def: "A hydrate that has formula Na2H20SO14." [] synonym: "disodium sulfate decahydrate" RELATED [ChemIDplus:] synonym: "Na2SO4.10H2O" RELATED [IUPAC:] synonym: "sodium sulfate decahydrate" EXACT [IUPAC:] synonym: "sodium sulfate--water (1/10)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium sulphate decahydrate" RELATED [ChEBI:] synonym: "Glauber's salt" RELATED [ChemIDplus:] synonym: "Glaubersalz" 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=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RSIJVJUOQBWMIM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7727-73-3 "CAS Registry Number" xref: Gmelin:7902 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:32149 [Term] id: CHEBI:38892 name: disodium tetraborate def: "An inorganic sodium salt that has formula B4H4Na2O9." [] synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetraborate" RELATED [ChemIDplus:] synonym: "disodium tetraborate" EXACT [ChemIDplus:] synonym: "sodium borate anhydrous" RELATED [ChemIDplus:] synonym: "anhydrous borax" RELATED [NIST Chemistry WebBook:] synonym: "disodium tetraborate, anhydrous" 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=1S/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:] synonym: "InChIKey=LVSJLTMNAQBTPE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1330-43-4 "CAS Registry Number" xref: Gmelin:23561 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1330-43-4 "CAS Registry Number" relationship: has_part CHEBI:38889 is_a: CHEBI:38702 [Term] id: CHEBI:38888 name: borax def: "A hydrate that has formula B4H20Na2O17." [] synonym: "Na2[B4O5(OH)4].8H2O" RELATED [IUPAC:] 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: "borax" EXACT [ChemIDplus:] synonym: "Jaikin" RELATED [ChemIDplus:] synonym: "disodium 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=1S/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:] synonym: "InChIKey=OQSOCUIYOAGFKW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:48074 "Gmelin Registry Number" xref: ChemIDplus:1303-96-4 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:38892 [Term] id: CHEBI:39289 name: trisodium hexafluoroaluminate def: "A perfluorometallate salt that has formula AlF6Na3." [] synonym: "trisodium (OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "sodium aluminum hexafluoride" RELATED [ChemIDplus:] synonym: "trisodium hexafluoridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium aluminum fluoride" RELATED [ChemIDplus:] synonym: "sodium hexafluoroaluminate" RELATED [ChemIDplus:] synonym: "aluminum trisodium hexafluoride" RELATED [ChemIDplus:] synonym: "trisodium aluminum hexafluoride" RELATED [ChemIDplus:] synonym: "Na3AlF6" RELATED [IUPAC:] synonym: "Na3[AlF6]" RELATED [IUPAC:] synonym: "trisodium hexafluoroaluminate" EXACT [ChemIDplus:] synonym: "sodium fluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "trisodium hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "sodium hexafluoridoaluminate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlF6Na3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=REHXRBDMVPYGJX-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13775-53-6 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:39288 is_a: CHEBI:51531 [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: "Eisstein" RELATED [ChEBI:] synonym: "Greenland spar" RELATED [ChemIDplus:] synonym: "ice spar" RELATED [ChemIDplus:] synonym: "Cryolite" EXACT [NIST Chemistry WebBook:] synonym: "Kryolith" RELATED [ChemIDplus:] synonym: "AlF6Na3" RELATED FORMULA [ChEBI:] xref: Gmelin:47306 "Gmelin Registry Number" xref: Gmelin:45203 "Gmelin Registry Number" xref: Gmelin:107552 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15096-52-3 "CAS Registry Number" xref: ChemIDplus:15096-52-3 "CAS Registry Number" is_a: CHEBI:39289 relationship: has_role 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 def: "An inorganic sodium salt that has formula Cr2Na2O7." [] synonym: "sodium bichromate" RELATED [ChemIDplus:] synonym: "Natriumdichromat(VI)" RELATED [ChEBI:] synonym: "sodium dichromate" EXACT [ChemIDplus:] synonym: "sodium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2Cr2O7" RELATED [IUPAC:] synonym: "disodium dichromate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2[Cr2O7]" RELATED [ChEBI:] synonym: "bichromate of soda" RELATED [ChemIDplus:] synonym: "Natriumdichromat" RELATED [ChemIDplus:] synonym: "dichromic acid, disodium salt" RELATED [ChemIDplus:] synonym: "Cr2Na2O7" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIEOKOFEPABQKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:21597 "Gmelin Registry Number" xref: ChemIDplus:10588-01-9 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:33141 [Term] id: CHEBI:30178 name: sodium perborate def: "An inorganic sodium salt that has formula B2H4Na2O8." [] 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=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBUKJLNBQDQXLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:121732 "Gmelin Registry Number" xref: ChemIDplus:15120-21-5 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:30175 [Term] id: CHEBI:50985 name: sodium borohydride def: "A metal tetrahydridoborate that has formula BH4Na." [] synonym: "sodium tetrahydroborate" RELATED [NIST Chemistry WebBook:] synonym: "sodium tetrahydroborate(1-)" RELATED [NIST Chemistry WebBook:] synonym: "NaBH4" RELATED [NIST Chemistry WebBook:] synonym: "borohydrure de sodium" RELATED [ChemIDplus:] synonym: "sodium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrahydridoborate(1-)" RELATED [ChemIDplus:] synonym: "BH4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][B-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH4.Na/h1H4;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOQDYZUWIQVZSF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16940-66-2 "CAS Registry Number" xref: ChemIDplus:16940-66-2 "CAS Registry Number" xref: Gmelin:23167 "Gmelin Registry Number" is_a: CHEBI:38702 is_a: CHEBI:50987 [Term] id: CHEBI:53622 name: sodium aurothiosulfate def: "An inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex." [] synonym: "trisodium bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium gold thiosulfate" RELATED [ChemIDplus:] synonym: "Gold sodium thiosulfate" RELATED [ChemIDplus:] synonym: "AuO6S4.Na3" RELATED FORMULA [ChEBI:] synonym: "AuNa3O6S4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].O=S1(=O)[O-][Au+]2([O-]S(=O)(=O)[S-]2)[S-]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.3Na.2H2O3S2/c;;;;2*1-5(2,3)4/h;;;;2*(H2,1,2,3,4)/q-1;3*+1;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BOSUMFKOSMGVSX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15283-45-1 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" is_a: CHEBI:38702 relationship: has_part CHEBI:53623 [Term] id: CHEBI:278547 name: sodium azide def: "The sodium salt of hydrogen azide (hydrazoic acid)." [] synonym: "Azoture de sodium" RELATED [ChemIDplus:] synonym: "Natriumazid" RELATED [ChemIDplus:] synonym: "Hydrazoic acid, sodium salt" RELATED [ChemIDplus:] synonym: "N3Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N3.Na/c1-3-2;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXIPVTKHYLBLMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26628-22-8 "CAS Registry Number" xref: ChEMBL:278547 "ChEMBL COMPOUND" is_a: CHEBI:22680 is_a: CHEBI:38702 relationship: has_role CHEBI:25435 relationship: has_role CHEBI:33282 [Term] id: CHEBI:59606 name: sodium hexachloroplatinate def: "A salt comprising separate sodium cations and octahedral [PtCl6](2-) anions." [] synonym: "sodium hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Disodium hexachloroplatinate" RELATED [ChemIDplus:] synonym: "sodium hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Na2Pt" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2Na.Pt/h6*1H;;;/q;;;;;;2*+1;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=QGFSULIVEYGQQY-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: CiteXplore:2936374 "PubMed citation" xref: ChemIDplus:16923-58-3 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:30119 [Term] id: CHEBI:59608 name: sodium tetrachloroplatinate def: "A salt comprising separate sodium cations and square planar [PtCl4](2-) anions." [] synonym: "sodium tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Disodium tetrachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "Disodium tetrachloroplatinate" RELATED [ChemIDplus:] synonym: "Sodium chloroplatinite" RELATED [ChemIDplus:] synonym: "Platinous sodium chloride" RELATED [ChemIDplus:] synonym: "Sodium platinochloride" RELATED [ChemIDplus:] synonym: "sodium (SP-4-1)-tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Na2Pt" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.2Na.Pt/h4*1H;;;/q;;;;2*+1;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UXSGJRDAUMCHRP-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10026-00-3 "CAS Registry Number" xref: CiteXplore:2936374 "PubMed citation" xref: Gmelin:85214 "Gmelin Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:30118 [Term] id: CHEBI:60720 name: sodium silicate def: "An inorganic sodium salt having silicate as the counterion." [] synonym: "Sodium sesquisilicate" RELATED [ChemIDplus:] synonym: "Sodium polysilicate" RELATED [ChemIDplus:] synonym: "sodium metasilicate" RELATED [ChEBI:] synonym: "Sodium silicate glass" RELATED [ChemIDplus:] synonym: "Sodium siliconate" RELATED [ChemIDplus:] synonym: "disodium oxosilanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na2O3Si" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-][Si]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NTHWMYGWWRZVTN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8991630 "PubMed citation" xref: Reaxys:11343143 "Reaxys Registry Number" xref: ChemIDplus:1344-09-8 "CAS Registry Number" is_a: CHEBI:38702 relationship: has_part CHEBI:48123 [Term] id: CHEBI:29103 name: potassium(1+) alt_id: CHEBI:49685 alt_id: CHEBI:26219 alt_id: CHEBI:8345 def: "An elemental potassium that has formula K." [] synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "K(+)" RELATED [UniProt:] synonym: "POTASSIUM ION" RELATED [PDBeChem:] synonym: "K+" RELATED [KEGG COMPOUND:] synonym: "K(+)" RELATED [IUPAC:] synonym: "potassium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYPAHLBTDXSSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15203 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24203-36-9 "CAS Registry Number" xref: PDBeChem:K "PDBeChem" xref: KEGG COMPOUND:C00238 "KEGG COMPOUND" is_a: CHEBI:33504 is_a: CHEBI:37247 is_a: CHEBI:25414 [Term] id: CHEBI:26218 name: potassium salt synonym: "potassium salts" RELATED [ChEBI:] synonym: "Kaliumsalze" RELATED [ChEBI:] synonym: "Kaliumsalz" RELATED [ChEBI:] is_a: CHEBI:26217 is_a: CHEBI:35479 relationship: has_part CHEBI:29103 [Term] id: CHEBI:32029 name: potassium acetate def: "A potassium salt that has formula C2H3O2.K." [] synonym: "Potassium acetate" EXACT [KEGG COMPOUND:] synonym: "potassium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumazetat" RELATED [ChEBI:] synonym: "C2H3O2.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "C2H3KO2" RELATED FORMULA [ChEBI:] synonym: "[K+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCVFZCLFOSHCOH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:127-08-2 "CAS Registry Number" xref: NIST Chemistry WebBook:127-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C12554 "KEGG COMPOUND" xref: KEGG COMPOUND:127-08-2 "CAS Registry Number" is_a: CHEBI:26218 [Term] id: CHEBI:32030 name: potassium bromide def: "A metal bromide salt with a K(+) counterion." [] synonym: "KBr" RELATED [IUPAC:] synonym: "Potassium bromide" EXACT [KEGG COMPOUND:] synonym: "Kaliumbromid" RELATED [ChEBI:] synonym: "potassium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "BrK" RELATED FORMULA [ChEBI:] synonym: "Br.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrH.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOLCXVTUBQKXJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7758-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C13198 "KEGG COMPOUND" xref: ChemIDplus:7758-02-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7758-02-3 "CAS Registry Number" is_a: CHEBI:26218 [Term] id: CHEBI:8346 name: potassium iodide def: "A metal iodide salt with a K(+) counterion." [] 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=1S/HI.K/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLKNQRATVPKPDG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7681-11-0 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: NIST Chemistry WebBook:7681-11-0 "CAS Registry Number" xref: KEGG COMPOUND:C08219 "KEGG COMPOUND" xref: ChemIDplus:7681-11-0 "CAS Registry Number" is_a: CHEBI:26218 [Term] id: CHEBI:32036 name: potassium sulfate def: "A potassium salt that has formula K2O4S." [] synonym: "K2SO4" RELATED [IUPAC:] synonym: "potassium sulphate" RELATED [ChEBI:] synonym: "dipotassium sulfate" RELATED [ChemIDplus:] synonym: "Kaliumsulfat" RELATED [ChEBI:] synonym: "Potassium sulfate" EXACT [KEGG COMPOUND:] synonym: "potassium sulfate" EXACT IUPAC_NAME [IUPAC:] 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=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTYBMLCTZGSZBG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7778-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7778-80-5 "CAS Registry Number" xref: KEGG COMPOUND:7778-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C13192 "KEGG COMPOUND" is_a: CHEBI:26218 [Term] id: CHEBI:30060 name: potassium hexacyanoferrate(3-) def: "A hexacyanoferrate(3-) salt that has formula C6FeK3N6." [] synonym: "potassium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumhexazyanoferrat(III)" RELATED [ChEBI:] synonym: "potassium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tripotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "K3[Fe(CN)6]" RELATED [IUPAC:] synonym: "rotes Blutlaugensalz" RELATED [ChEBI:] synonym: "tripotassium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "potassium ferricyanide" RELATED [ChemIDplus:] synonym: "red prussiate" 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=1S/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIMJFNVDBPUTPB-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A hexacyanoferrate(4-) salt that has formula C6FeK4N6." [] synonym: "K4[Fe(CN)6]" RELATED [IUPAC:] synonym: "tetrapotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "gelbes Blutlaugensalz" RELATED [ChEBI:] synonym: "Kaliumhexazyanoferrat(II)" RELATED [ChEBI:] synonym: "potassium ferrocyanide" RELATED [ChemIDplus:] 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=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCPOWIWGGAATRP-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A potassium salt that has formula C2AuKN2." [] synonym: "potassium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "K[Au(CN)2]" RELATED [IUPAC:] synonym: "potassium dicyanoaurate(I)" RELATED [ChemIDplus:] synonym: "monopotassium dicyanoaurate" RELATED [ChemIDplus:] synonym: "potassium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:] synonym: "potassium dicyanaurate" RELATED [ChemIDplus:] synonym: "C2AuKN2" RELATED FORMULA [ChEBI:] synonym: "[K+].N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CN.Au.K/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQHPFUBKFKRHKZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6235525 "Beilstein Registry Number" xref: ChemIDplus:13967-50-5 "CAS Registry Number" xref: Gmelin:37363 "Gmelin Registry Number" relationship: has_part CHEBI:49491 is_a: CHEBI:26218 [Term] id: CHEBI:30071 name: potassium tetracyanonickelate(2-) def: "A potassium salt that has formula C4K2N4Ni." [] synonym: "potassium tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium tetracyanidonickelate" EXACT IUPAC_NAME [IUPAC:] synonym: "K2[Ni(CN)4]" RELATED [IUPAC:] synonym: "C4K2N4Ni" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4CN.2K.Ni/c4*1-2;;;/q;;;;2*+1;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QOOHKAMDWOKKBR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14220-17-8 "CAS Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:49928 [Term] id: CHEBI:30070 name: potassium tetracyanonickelate(4-) def: "A potassium salt that has formula C4K4N4Ni." [] synonym: "potassium tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapotassium tetracyanidonickelate" RELATED [IUPAC:] synonym: "K4[Ni(CN)4]" 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=1S/4CN.4K.Ni/c4*1-2;;;;;/q;;;;4*+1;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LBZUHFVEEMKOAO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26218 relationship: has_part CHEBI:30368 [Term] id: CHEBI:35657 name: potassium osmiamate def: "A potassium salt that has formula KNO3Os." [] synonym: "potassium nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium nitridotrioxidoosmate" EXACT IUPAC_NAME [IUPAC:] synonym: "K[OsN(O)3]" RELATED [IUPAC:] synonym: "KNO3Os" RELATED FORMULA [ChEBI:] synonym: "[K+].[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/K.N.3O.Os/q+1;;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=GHMHNAKIJDYPIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:13067 "Gmelin Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:35656 [Term] id: CHEBI:35659 name: potassium pentachloro(nitrido)osmate(2-) def: "A chlorometallate salt that has formula Cl5K2NOs." [] synonym: "K2[OsCl5N]" RELATED [IUPAC:] synonym: "potassium pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl5K2NOs" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5ClH.2K.N.Os/h5*1H;;;;/q;;;;;2*+1;;+3/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=MXSUXDWBAVUTSN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:36326 "Gmelin Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:35658 is_a: CHEBI:51533 [Term] id: CHEBI:38211 name: potassium bromate def: "A bromate salt that has formula BrKO3." [] synonym: "potassium trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromic acid, potassium salt" RELATED [ChemIDplus:] synonym: "potassium trioxobromate" RELATED [NIST Chemistry WebBook:] synonym: "potassium bromate" EXACT IUPAC_NAME [IUPAC:] synonym: "BrKO3" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "BrO3.K" RELATED FORMULA [ChemIDplus:] synonym: "[K+].[O-]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCATYIAKPYKMPG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-01-2 "CAS Registry Number" xref: Gmelin:15380 "Gmelin Registry Number" is_a: CHEBI:26218 is_a: CHEBI:22923 [Term] id: CHEBI:4508 name: diclofenac potassium def: "The potassium salt of diclofenac." [] synonym: "Cataflam" RELATED BRAND_NAME [DrugBank:] synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt" RELATED [ChemIDplus:] synonym: "potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2NO2.K" RELATED FORMULA [KEGG DRUG:] synonym: "C14H10Cl2KNO2" RELATED FORMULA [ChEBI:] synonym: "[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KXZOIWWTXOCYKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6625757 "Beilstein Registry Number" xref: DrugBank:DB00586 "DrugBank" xref: ChemIDplus:15307-81-0 "CAS Registry Number" xref: KEGG DRUG:D00903 "KEGG DRUG" xref: CiteXplore:1502708 "PubMed citation" is_a: CHEBI:26218 relationship: has_part CHEBI:48311 [Term] id: CHEBI:30951 name: potassium thiocyanate def: "A thiocyanate that has formula CKNS." [] synonym: "potassium rhodanate" RELATED [NIST Chemistry WebBook:] synonym: "Rhocya" RELATED [NIST Chemistry WebBook:] synonym: "KSCN" RELATED [IUPAC:] synonym: "potassium rhodanide" RELATED [NIST Chemistry WebBook:] synonym: "potassium thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium sulfocyanate" RELATED [NIST Chemistry WebBook:] synonym: "CKNS" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[K+].[S-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNNZYHKDIALBAK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:333-20-0 "CAS Registry Number" xref: Gmelin:21362 "Gmelin Registry Number" xref: ChemIDplus:333-20-0 "CAS Registry Number" xref: Beilstein:3594799 "Beilstein Registry Number" is_a: CHEBI:26218 is_a: CHEBI:26955 [Term] id: CHEBI:53444 name: potassium dichromate def: "The dipotassium salt of dichromic acid." [] synonym: "Potassium dichromate(VI)" RELATED [ChemIDplus:] synonym: "Dipotassium dichromate" RELATED [ChemIDplus:] synonym: "Chromium potassium oxide" RELATED [ChemIDplus:] synonym: "potassium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumdichromat" RELATED [ChemIDplus:] synonym: "dipotassium dichromate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dipotassium dichromium heptaoxide" RELATED [ChemIDplus:] synonym: "Dipotassium bichromate" RELATED [ChemIDplus:] synonym: "potassium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichromic acid dipotassium salt" RELATED [ChemIDplus:] synonym: "Cr2K2O7" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUONIBRACKNSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8566016 "PubMed citation" xref: NIST Chemistry WebBook:7778-50-9 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: ChemIDplus:7778-50-9 "CAS Registry Number" xref: CiteXplore:7687268 "PubMed citation" is_a: CHEBI:26218 relationship: has_part CHEBI:33141 [Term] id: CHEBI:59591 name: clorazepate monopotassium def: "The potassium salt of clorazepic acid." [] synonym: "monopotassium clorazepate" RELATED [ChemIDplus:] synonym: "potassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate" RELATED [ChemIDplus:] synonym: "C16H10ClKN2O3" RELATED FORMULA [ChEBI:] synonym: "[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULEUKTXFAJZAAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5991-71-9 "CAS Registry Number" xref: KEGG DRUG:D03562 "KEGG DRUG" xref: Beilstein:697246 "Beilstein Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:59590 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:50266 [Term] id: CHEBI:3762 name: dipotassium clorazepate def: "The compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal." [] synonym: "dipotassium clorazepate" RELATED INN [ChEBI:] synonym: "clorazepate dipotassique" RELATED INN [ChemIDplus:] synonym: "dipotassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "clorazepato dipotasico" RELATED INN [ChemIDplus:] synonym: "Clorazepate dipotassium" RELATED [KEGG DRUG:] synonym: "dikalii clorazepas" RELATED INN [ChemIDplus:] synonym: "bipotassium chlorazepate" RELATED [ChemIDplus:] synonym: "C16H11ClK2N2O4" RELATED FORMULA [ChEBI:] synonym: "[OH-].[K+].[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHSEDTUUKDTIG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:57109-90-7 "CAS Registry Number" xref: DrugBank:DB00628 "DrugBank" xref: KEGG DRUG:D00694 "KEGG DRUG" xref: ChemIDplus:57109-90-7 "CAS Registry Number" xref: Beilstein:9747917 "Beilstein Registry Number" is_a: CHEBI:26218 relationship: has_part CHEBI:59591 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35474 relationship: has_role CHEBI:50268 [Term] id: CHEBI:49847 name: rubidium(1+) alt_id: CHEBI:49846 alt_id: CHEBI:33495 def: "A rubidium molecular entity that has formula Rb." [] synonym: "RUBIDIUM ION" RELATED [PDBeChem:] synonym: "rubidium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb(+)" RELATED [IUPAC:] synonym: "rubidium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Rb/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCCSSGKUIKYAJD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RB "PDBeChem" xref: Gmelin:15208 "Gmelin Registry Number" xref: ChemIDplus:22537-38-8 "CAS Registry Number" xref: NIST Chemistry WebBook:22537-38-8 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33504 is_a: CHEBI:37126 [Term] id: CHEBI:49547 name: caesium(1+) alt_id: CHEBI:33126 alt_id: CHEBI:49546 def: "A caesium ion that has formula Cs." [] synonym: "cesium(1+)" RELATED [ChEBI:] synonym: "Cs(+)" RELATED [IUPAC:] synonym: "caesium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium" RELATED [IUPAC:] synonym: "cesium cation" RELATED [NIST Chemistry WebBook:] synonym: "CESIUM ION" RELATED [PDBeChem:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cs/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMHKCKGHRPLCM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18459-37-5 "CAS Registry Number" xref: NIST Chemistry WebBook:18459-37-5 "CAS Registry Number" xref: Gmelin:15188 "Gmelin Registry Number" xref: PDBeChem:CS "PDBeChem" is_a: CHEBI:60270 is_a: CHEBI:25414 is_a: CHEBI:33504 [Term] id: CHEBI:33502 name: francium(1+) def: "A francium molecular entity that has formula Fr." [] synonym: "francium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr(+)" RELATED [IUPAC:] synonym: "francium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "[Fr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fr/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCABHVDKBUNYTK-UHFFFAOYSA-N" RELATED InChIKey [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 cation synonym: "alkaline earth metal cation" RELATED [ChEBI:] synonym: "alkaline-earth metal cations" RELATED [ChEBI:] synonym: "alkaline earth cations" RELATED [ChEBI:] is_a: CHEBI:25213 is_a: CHEBI:33299 [Term] id: CHEBI:39123 name: calcium cation synonym: "calcium cation" EXACT [ChEBI:] synonym: "calcium cations" RELATED [ChEBI:] synonym: "Ca" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39124 [Term] id: CHEBI:39099 name: calcium(1+) def: "A calcium cation that has formula Ca." [] synonym: "calcium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium monocation" RELATED [ChEBI:] synonym: "calcium cation" RELATED [NIST Chemistry WebBook:] synonym: "calcium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca(+)" RELATED [IUPAC:] synonym: "calcium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "[Ca+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMNMMCDWTVNSP-UHFFFAOYSA-N" RELATED InChIKey [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 cation synonym: "barium cations" RELATED [ChEBI:] synonym: "barium cation" EXACT [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39126 [Term] id: CHEBI:37137 name: barium(1+) def: "A barium cation that has formula Ba." [] synonym: "barium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba(+)" RELATED [IUPAC:] synonym: "barium cation" RELATED [NIST Chemistry WebBook:] synonym: "barium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "[Ba+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ba/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZMBEOVSCFWSKC-UHFFFAOYSA-N" RELATED InChIKey [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 cation is_a: CHEBI:33513 is_a: CHEBI:39128 [Term] id: CHEBI:33974 name: magnesium(1+) def: "A magnesium cation that has formula Mg." [] synonym: "magnesium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium cation" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg" RELATED FORMULA [ChEBI:] synonym: "[Mg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mg/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYAGEBWLYIDCRX-UHFFFAOYSA-N" RELATED InChIKey [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 cation synonym: "strontium cations" RELATED [ChEBI:] synonym: "strontium cation" EXACT [ChEBI:] synonym: "Sr" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39130 [Term] id: CHEBI:37132 name: strontium(1+) def: "A strontium cation that has formula Sr." [] synonym: "strontium cation" RELATED [NIST Chemistry WebBook:] synonym: "strontium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Sr(+)" RELATED [IUPAC:] synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "[Sr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sr/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDEYBKUQZKVQLI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:192773 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14701-18-9 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39129 [Term] id: CHEBI:39132 name: beryllium cation synonym: "beryllium cations" RELATED [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39133 [Term] id: CHEBI:30503 name: beryllium(1+) def: "A beryllium cation that has formula Be." [] synonym: "beryllium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Be(+)" RELATED [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSZJGTOCGOQRRE-UHFFFAOYSA-N" RELATED InChIKey [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 cation synonym: "transition element cations" RELATED [ChEBI:] synonym: "transition metal cation" RELATED [ChEBI:] is_a: CHEBI:25213 [Term] id: CHEBI:24875 name: iron cation synonym: "iron cation" EXACT IUPAC_NAME [IUPAC:] synonym: "iron cations" RELATED [ChEBI:] synonym: "Fe cation" RELATED [UniProt:] synonym: "Fe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:29034 name: iron(3+) alt_id: CHEBI:13320 alt_id: CHEBI:24877 alt_id: CHEBI:49595 alt_id: CHEBI:21130 alt_id: CHEBI:34755 def: "An iron cation that has formula Fe." [] synonym: "iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ferric iron" RELATED [ChEBI:] synonym: "iron, ion (Fe(3+))" RELATED [ChemIDplus:] synonym: "Fe(3+)" RELATED [UniProt:] synonym: "iron(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(3+)" RELATED [IUPAC:] synonym: "FE (III) ION" RELATED [PDBeChem:] synonym: "Ferric ion" RELATED [KEGG COMPOUND:] synonym: "Fe3+" RELATED [KEGG COMPOUND:] synonym: "Fe(III)" RELATED [KEGG COMPOUND:] synonym: "Iron(3+)" EXACT [KEGG COMPOUND:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Fe+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Fe/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLYFUHAOXGGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20074-52-6 "CAS Registry Number" xref: Gmelin:15986 "Gmelin Registry Number" xref: PDBeChem:FE "PDBeChem" xref: KEGG COMPOUND:C14819 "KEGG COMPOUND" is_a: CHEBI:24875 is_a: CHEBI:27153 [Term] id: CHEBI:53438 name: iron(3+) sulfate def: "A compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2." [] synonym: "Ferric sesquisulfate" RELATED [ChemIDplus:] synonym: "Iron sesquisulfate" RELATED [ChemIDplus:] synonym: "Diiron trisulfate" RELATED [ChemIDplus:] synonym: "Iron persulfate" RELATED [ChemIDplus:] synonym: "Iron(III) sulfate" RELATED [ChemIDplus:] synonym: "Diiron tris(sulphate)" RELATED [ChemIDplus:] synonym: "iron(3+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ferric persulfate" RELATED [ChemIDplus:] synonym: "Ferric sulfate" RELATED [ChemIDplus:] synonym: "Ferric tersulfate" RELATED [ChemIDplus:] synonym: "Iron tersulfate" RELATED [ChemIDplus:] synonym: "Fe2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=RUTXIHLAWFEWGM-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:20284 "Gmelin Registry Number" xref: ChemIDplus:10028-22-5 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" is_a: CHEBI:51336 relationship: has_part CHEBI:29034 [Term] id: CHEBI:33516 name: chromium cation synonym: "chromium cations" RELATED [ChEBI:] synonym: "chromium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 is_a: CHEBI:61310 [Term] id: CHEBI:33009 name: chromium(4+) def: "A chromium cation that has formula Cr." [] synonym: "chromium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(4+)" RELATED [IUPAC:] synonym: "chromium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=UUMMHAPECIIHJR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:86586 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:33516 [Term] id: CHEBI:33008 name: chromium(5+) def: "A monoatomic pentacation that has formula Cr." [] synonym: "chromium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(5+)" RELATED [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=RKCWRYBOSIJRNH-UHFFFAOYSA-N" RELATED InChIKey [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+) def: "A monoatomic hexacation that has formula Cr." [] 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(6+)" RELATED [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=JOPOVCBBYLSVDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:54876 "Gmelin Registry Number" xref: ChemIDplus:18540-29-9 "CAS Registry Number" is_a: CHEBI:33423 is_a: CHEBI:33516 [Term] id: CHEBI:49544 name: chromium(3+) alt_id: CHEBI:49543 alt_id: CHEBI:23236 def: "A chromium cation that has formula Cr." [] synonym: "CHROMIUM ION" RELATED [PDBeChem:] synonym: "chromium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(3+)" RELATED [IUPAC:] synonym: "chromic ion" RELATED [ChemIDplus:] synonym: "chromium(III)" RELATED [ChemIDplus:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=BFGKITSFLPAWGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CR "PDBeChem" xref: ChEBI:c0804 "UM-BBD compID" xref: Gmelin:15996 "Gmelin Registry Number" xref: UM-BBD:16065-83-1 "CAS Registry Number" xref: ChemIDplus:16065-83-1 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33516 [Term] id: CHEBI:53471 name: chromium(III) sulfate def: "A compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3" [] synonym: "Dichromium sulphate" RELATED [ChemIDplus:] synonym: "Chromic sulfate" RELATED [ChemIDplus:] synonym: "Chromium sulphate" RELATED [ChemIDplus:] synonym: "Dichromium sulfate" RELATED [ChemIDplus:] synonym: "Dichromium trisulphate" RELATED [ChemIDplus:] synonym: "Chromic sulphate" RELATED [ChemIDplus:] synonym: "Chromium sulfate" RELATED [ChemIDplus:] synonym: "Dichromium trisulfate" RELATED [ChemIDplus:] synonym: "Chromium(III) sulfate" EXACT [ChemIDplus:] synonym: "Cr2O12S3" RELATED FORMULA [ChEBI:] synonym: "[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWVQDDAKZFPFI-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10101-53-8 "CAS Registry Number" xref: CiteXplore:2415590 "PubMed citation" xref: Gmelin:1963325 "Gmelin Registry Number" xref: Gmelin:44033 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10101-53-8 "CAS Registry Number" is_a: CHEBI:51336 relationship: has_part CHEBI:49544 [Term] id: CHEBI:23336 name: cobalt cation synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt cations" RELATED [ChEBI:] synonym: "cobalt cation" EXACT [UniProt:] synonym: "Co" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:49415 name: cobalt(3+) alt_id: CHEBI:49413 alt_id: CHEBI:23338 def: "A cobalt cation that has formula Co." [] synonym: "Co(3+)" RELATED [UniProt:] synonym: "COBALT (III) ION" RELATED [PDBeChem:] synonym: "cobaltic ion" RELATED [ChEBI:] synonym: "Co3+" RELATED [ChEBI:] synonym: "cobalt(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(3+) ion" RELATED [ChEBI:] synonym: "cobalt(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(III) cation" RELATED [ChEBI:] synonym: "cobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt, ion (Co3+)" RELATED [ChemIDplus:] synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "[Co+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Co/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=JAWGVVJVYSANRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:3CO "PDBeChem" xref: Gmelin:15995 "Gmelin Registry Number" xref: ChemIDplus:22541-63-5 "CAS Registry Number" is_a: CHEBI:23336 is_a: CHEBI:27153 [Term] id: CHEBI:23378 name: copper cation synonym: "copper cations" RELATED [ChEBI:] synonym: "copper cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu cation" RELATED [UniProt:] synonym: "Cu" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 is_a: CHEBI:37404 [Term] id: CHEBI:49552 name: copper(1+) alt_id: CHEBI:23379 alt_id: CHEBI:49551 def: "A copper cation that has formula Cu." [] synonym: "Cu(+)" RELATED [UniProt:] synonym: "cuprous ion" RELATED [ChemIDplus:] synonym: "Cu(+)" RELATED [IUPAC:] synonym: "copper(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper cation" RELATED [NIST Chemistry WebBook:] synonym: "copper(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(1+) ion" RELATED [ChEBI:] synonym: "copper(I) cation" RELATED [ChEBI:] synonym: "copper(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "COPPER (I) ION" RELATED [PDBeChem:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMQMZMRVKUZKQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:17493-86-6 "CAS Registry Number" xref: Gmelin:15189 "Gmelin Registry Number" xref: ChemIDplus:17493-86-6 "CAS Registry Number" xref: PDBeChem:CU1 "PDBeChem" is_a: CHEBI:23378 is_a: CHEBI:25414 [Term] id: CHEBI:29037 name: copper(3+) alt_id: CHEBI:20883 alt_id: CHEBI:23381 def: "A copper cation that has formula Cu." [] synonym: "copper(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu(III)" 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: "Cu3+" RELATED [ChEBI:] synonym: "copper(III) cation" RELATED [ChEBI:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XYNZKHQSHVOGHB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:23378 is_a: CHEBI:27153 [Term] id: CHEBI:25516 name: nickel cation synonym: "nickel cations" RELATED [ChEBI:] synonym: "nickel cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 is_a: CHEBI:60248 [Term] id: CHEBI:49423 name: nickel(3+) alt_id: CHEBI:49421 alt_id: CHEBI:25518 def: "An ion of nickel carrying a triple positive charge." [] synonym: "NICKEL (III) ION" RELATED [PDBeChem:] synonym: "Ni(3+)" RELATED [IUPAC:] synonym: "Ni3+" RELATED [ChEBI:] synonym: "nickel(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel, ion (Ni3+)" RELATED [ChemIDplus:] synonym: "nickelic ion" RELATED [ChEBI:] synonym: "nickel(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=JDRCAGKFDGHRNQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:20456924 "PubMed citation" xref: PDBeChem:3NI "PDBeChem" xref: Gmelin:61153 "Gmelin Registry Number" xref: ChemIDplus:22541-64-6 "CAS Registry Number" is_a: CHEBI:25516 is_a: CHEBI:27153 [Term] id: CHEBI:30399 name: nickel(1+) def: "A nickel cation that has formula Ni." [] synonym: "Nickel, ion (Ni1+)" RELATED [ChemIDplus:] synonym: "nickel(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni(+)" RELATED [IUPAC:] synonym: "nickel(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel cation" RELATED [NIST Chemistry WebBook:] synonym: "Ni+" RELATED [NIST Chemistry WebBook:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ni/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWMAPNNZOCSAPF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14903-34-5 "CAS Registry Number" xref: ChemIDplus: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 cation synonym: "manganese cations" RELATED [ChEBI:] 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+) def: "A manganese cation that has formula Mn." [] synonym: "manganese(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn(4+)" RELATED [IUPAC:] synonym: "manganese(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=YZTQKMVBEGUONQ-UHFFFAOYSA-N" RELATED InChIKey [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:25157 alt_id: CHEBI:49743 alt_id: CHEBI:13383 alt_id: CHEBI:21436 def: "A manganese cation that has formula Mn." [] synonym: "manganese(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(3+), ion" RELATED [ChemIDplus:] synonym: "manganic ion" RELATED [ChEBI:] synonym: "manganese(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn(3+)" RELATED [IUPAC:] synonym: "MANGANESE (III) ION" RELATED [PDBeChem:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMIPFLVOWGHZQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15999 "Gmelin Registry Number" xref: ChemIDplus:14546-48-6 "CAS Registry Number" xref: PDBeChem:MN3 "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:25155 [Term] id: CHEBI:35172 name: vanadium cation synonym: "vanadium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V cation" RELATED [UniProt:] synonym: "vanadium cations" RELATED [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] is_a: CHEBI:35171 is_a: CHEBI:33515 [Term] id: CHEBI:33005 name: vanadium(1+) def: "A vanadium cation that has formula V." [] synonym: "vanadium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium cation" RELATED [NIST Chemistry WebBook:] synonym: "vanadium(1+), ion" RELATED [ChemIDplus:] synonym: "vanadium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V(+)" RELATED [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNZKCLSXDUXHNG-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A vanadium cation that has formula V." [] synonym: "VANADIUM ION" RELATED [PDBeChem:] synonym: "vanadium(III)" RELATED [ChemIDplus:] synonym: "vanadium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium, ion(3+)" RELATED [ChemIDplus:] synonym: "vanadium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V(3+)" RELATED [IUPAC:] synonym: "vanadium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=KOKKJWHERHSKEB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:V "PDBeChem" xref: ChemIDplus:22541-77-1 "CAS Registry Number" xref: Gmelin:16007 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:35172 [Term] id: CHEBI:33002 name: vanadium(4+) def: "A vanadium cation that has formula V." [] synonym: "V(4+)" RELATED [IUPAC:] synonym: "vanadium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium, ion(4+)" RELATED [ChemIDplus:] synonym: "vanadium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=PSDQQCXQSWHCRN-UHFFFAOYSA-N" RELATED InChIKey [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+) def: "A monoatomic pentacation that has formula V." [] synonym: "vanadium, ion (V5+)" RELATED [ChemIDplus:] synonym: "vanadium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "V(5+)" RELATED [IUPAC:] synonym: "vanadium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/V/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=DIMMBYOINZRKMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:41781 "Gmelin Registry Number" xref: ChemIDplus:22537-31-1 "CAS Registry Number" is_a: CHEBI:33422 is_a: CHEBI:35172 [Term] id: CHEBI:27365 name: zinc ion synonym: "zinc ion" EXACT [ChEBI:] synonym: "zinc ions" RELATED [ChEBI:] is_a: CHEBI:37253 is_a: CHEBI:33515 [Term] id: CHEBI:37255 name: zinc(1+) def: "A zinc ion that has formula Zn." [] synonym: "zinc ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "zinc(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc, ion (Zn1+)" RELATED [ChemIDplus:] synonym: "Zn(+)" RELATED [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Zn/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSXAKJQEDOMBH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:15176-26-8 "CAS Registry Number" xref: ChemIDplus:15176-26-8 "CAS Registry Number" xref: Gmelin:15217 "Gmelin Registry Number" is_a: CHEBI:27365 is_a: CHEBI:25414 [Term] id: CHEBI:60253 name: silver cation is_a: CHEBI:33515 is_a: CHEBI:60247 [Term] id: CHEBI:49468 name: silver(1+) alt_id: CHEBI:30051 alt_id: CHEBI:49467 def: "A silver cation that has formula Ag." [] synonym: "silver(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ag(+)" RELATED [IUPAC:] synonym: "Silver ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "silver(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "SILVER ION" RELATED [PDBeChem:] synonym: "Ag" RELATED FORMULA [ChEBI:] synonym: "[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOIXSVOLVBLSDH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14701-21-4 "CAS Registry Number" xref: Gmelin:15176 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14701-21-4 "CAS Registry Number" xref: PDBeChem:AG "PDBeChem" is_a: CHEBI:60253 is_a: CHEBI:25414 is_a: CHEBI:33966 [Term] id: CHEBI:60240 name: divalent metal cation def: "A metal cation with a valence of two." [] is_a: CHEBI:25213 [Term] id: CHEBI:25414 name: monoatomic monocation synonym: "monoatomic monocations" RELATED [ChEBI:] synonym: "monovalent inorganic cations" RELATED [ChEBI:] synonym: "monovalent cation" RELATED [UniProt:] synonym: "[*+]" RELATED SMILES [ChEBI:] is_a: CHEBI:23906 [Term] id: CHEBI:30150 name: aluminium(1+) def: "A monoatomic aluminium that has formula Al." [] synonym: "aluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum cation" RELATED [NIST Chemistry WebBook:] synonym: "aluminium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Al(+)" RELATED [IUPAC:] synonym: "aluminium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVLCHQHEQROXGN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15177 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14903-36-7 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33627 [Term] id: CHEBI:30165 name: boron(1+) def: "A monoatomic boron that has formula B." [] synonym: "B(+)" RELATED [IUPAC:] synonym: "boron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron, ion (B1+)" RELATED [ChemIDplus:] synonym: "Boron cation" RELATED [NIST Chemistry WebBook:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYFJXBYGHMZZPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14594-80-0 "CAS Registry Number" xref: ChemIDplus: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+) def: "A monoatomic chlorine that has formula Cl." [] synonym: "chlorine(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorine cation" RELATED [NIST Chemistry WebBook:] synonym: "Cl(+)" RELATED [IUPAC:] synonym: "chlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "[Cl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVPIFZRDXDYGBA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:24203-47-2 "CAS Registry Number" xref: Gmelin:15185 "Gmelin 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: "hydron" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H+" RELATED [KEGG COMPOUND:] synonym: "H" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-UHFFFAOYSA-N" RELATED InChIKey [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: "proton" EXACT [ChEBI:] synonym: "(1)H(+)" RELATED [IUPAC:] synonym: "protium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "p(+)" RELATED [IUPAC:] synonym: "proton" EXACT IUPAC_NAME [IUPAC:] synonym: "p" RELATED [IUPAC:] synonym: "(1)1H(+)" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/p+1/i/hH" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-FTGQXOHASA-N" RELATED InChIKey [ChEBI:] xref: ChEBI:C00080 "KEGG COMPOUND" xref: NIST Chemistry WebBook:12408-02-5 "CAS Registry Number" xref: ChemIDplus:12408-02-5 "CAS Registry Number" is_a: CHEBI:15378 is_a: CHEBI:33253 [Term] id: CHEBI:29236 name: protium atom 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: "hydrogen-1" RELATED [ChEBI:] synonym: "protium" EXACT IUPAC_NAME [IUPAC:] synonym: "protium" RELATED [ChEBI:] synonym: "protio" RELATED [ChEBI:] synonym: "(1)1H" RELATED [IUPAC:] synonym: "(1)H" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-IGMARMGPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49637 relationship: has_part CHEBI:24636 [Term] id: CHEBI:29234 name: triton def: "Nucleus of the (3)H atom." [] synonym: "(3)1H(+)" RELATED [IUPAC:] synonym: "t(+)" RELATED [IUPAC:] synonym: "(3)H(+)" RELATED [IUPAC:] synonym: "tritium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "t" RELATED [IUPAC:] synonym: "triton" EXACT IUPAC_NAME [IUPAC:] synonym: "T(+)" RELATED [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/p+1/i/hT" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-MNYXATJNSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:90855 "Gmelin Registry Number" is_a: CHEBI:15378 [Term] id: CHEBI:29238 name: tritium atom def: "The radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third)." [] synonym: "tritio" RELATED [ChEBI:] synonym: "ueberschwerer Wasserstoff" RELATED [ChEBI:] synonym: "hydrogen-3" RELATED [ChEBI:] synonym: "T" RELATED [IUPAC:] synonym: "tritium" EXACT IUPAC_NAME [IUPAC:] synonym: "tritium" RELATED [ChEBI:] synonym: "(3)H" RELATED [IUPAC:] synonym: "(3)1H" RELATED [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-NJFSPNSNSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49637 relationship: has_part CHEBI:29234 [Term] id: CHEBI:29233 name: deuteron def: "Nucleus of the (2)H atom." [] synonym: "deuterium cation" RELATED [NIST Chemistry WebBook:] synonym: "deuterium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2)1H(+)" RELATED [IUPAC:] synonym: "D(+)" RELATED [IUPAC:] synonym: "d" RELATED [IUPAC:] synonym: "deuteron" EXACT IUPAC_NAME [IUPAC:] synonym: "d(+)" RELATED [IUPAC:] synonym: "(2)H(+)" RELATED [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/p+1/i/hD" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-DYCDLGHISA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14464-47-2 "CAS Registry Number" xref: Gmelin:12590 "Gmelin Registry Number" xref: ChemIDplus:12597-73-8 "CAS Registry Number" is_a: CHEBI:15378 [Term] id: CHEBI:29237 name: deuterium atom 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: "deuterium" RELATED [ChEBI:] synonym: "deuterio" RELATED [ChEBI:] synonym: "hidrogeno pesado" RELATED [ChEBI:] synonym: "deuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "schwerer Wasserstoff" RELATED [ChEBI:] synonym: "deuterium" RELATED [ChEBI:] synonym: "D" RELATED [IUPAC:] synonym: "Deuterium" RELATED [ChEBI:] synonym: "hydrogen-2" RELATED [ChEBI:] synonym: "(2)1H" RELATED [IUPAC:] synonym: "(2)H" RELATED [IUPAC:] synonym: "heavy hydrogen" RELATED [ChEBI:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2/h1H/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-OUBTZVSYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:49637 relationship: has_part CHEBI:29233 [Term] id: CHEBI:30240 name: fluorine(1+) def: "A monoatomic fluorine that has formula F." [] synonym: "fluorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorine cation" RELATED [NIST Chemistry WebBook:] synonym: "F(+)" RELATED [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[F+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMHDQOWNISVSPD-UHFFFAOYSA-N" RELATED InChIKey [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 def: "An elemental gold that has formula Au." [] synonym: "gold(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Au(+)" RELATED [IUPAC:] synonym: "gold, ion(1+)" RELATED [ChemIDplus:] synonym: "gold(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "GOLD ION" RELATED [PDBeChem:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBKIUFWVEIBQRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20681-14-5 "CAS Registry Number" xref: PDBeChem:AU "PDBeChem" is_a: CHEBI:25414 is_a: CHEBI:33970 [Term] id: CHEBI:30433 name: indium(1+) def: "A monoatomic indium that has formula In." [] synonym: "indium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "In(+)" RELATED [IUPAC:] synonym: "indium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "[In+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/In/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIPQOOWEMLRYEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:39357 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:37115 [Term] id: CHEBI:33116 name: iodine(1+) def: "A monoatomic iodine that has formula I." [] synonym: "iodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine cation" RELATED [NIST Chemistry WebBook:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[I+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/I/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCVXZQOKBHXGRU-UHFFFAOYSA-N" RELATED InChIKey [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+) def: "A monoatomic nitrogen that has formula N." [] 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=1S/N/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DELRCXTYJVVNEW-UHFFFAOYSA-N" RELATED InChIKey [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+) def: "An elemental silicon that has formula Si." [] synonym: "silicon(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si(+)" RELATED [IUPAC:] synonym: "Silicon cation" RELATED [NIST Chemistry WebBook:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSLGCYNKXXIWGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14067-07-3 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:37763 [Term] id: CHEBI:29832 name: sulfur(1+) def: "A monoatomic sulfur that has formula S." [] 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=1S/S/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKARKLBRYYSBBM-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A monoatomic thallium that has formula Tl." [] synonym: "THALLIUM (I) ION" RELATED [PDBeChem:] synonym: "thallium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Thallium, ion (Tl1+)" RELATED [ChemIDplus:] synonym: "Tl(+)" RELATED [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[Tl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tl/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLUSCZLCHQSJRU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TL "PDBeChem" 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+) def: "A monoatomic phosphorus that has formula P." [] synonym: "phosphorus(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus cation" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "P(+)" RELATED [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTFMSLKBXSATDG-UHFFFAOYSA-N" RELATED InChIKey [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 polycation synonym: "multivalent inorganic cations" RELATED [ChEBI:] synonym: "monoatomic polycations" RELATED [ChEBI:] is_a: CHEBI:23906 [Term] id: CHEBI:26937 name: monoatomic tetracation synonym: "tetravalent inorganic cations" RELATED [ChEBI:] synonym: "monoatomic tetracations" RELATED [ChEBI:] synonym: "[*+4]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:30550 name: germanium(4+) def: "A monoatomic tetracation that has formula Ge." [] synonym: "Ge(4+)" RELATED [IUPAC:] synonym: "germanium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ge/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=CULSIAXQVSZNSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7607 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:30180 name: lead(4+) def: "A lead cation that has formula Pb." [] synonym: "lead(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Lead, ion (Pb4+)" RELATED [ChemIDplus:] synonym: "Pb(4+)" RELATED [IUPAC:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[Pb+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pb/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=TYDJWWAXVOMTQR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7611 "Gmelin Registry Number" xref: ChemIDplus:15158-12-0 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:60252 [Term] id: CHEBI:49414 name: molybdenum(4+) alt_id: CHEBI:49409 alt_id: CHEBI:30509 def: "A molybdenum cation that has formula Mo." [] synonym: "MOLYBDENUM(IV) ION" RELATED [PDBeChem:] synonym: "molybdenum(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo(4+)" RELATED [IUPAC:] synonym: "molybdenum(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdenum, ion (Mo4+)" RELATED [ChemIDplus:] synonym: "molybdenum(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIKKVZAYJJZBGE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:4MO "PDBeChem" xref: Gmelin:54125 "Gmelin Registry Number" xref: ChemIDplus:21175-08-6 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:37239 [Term] id: CHEBI:49789 name: osmium(4+) alt_id: CHEBI:49788 alt_id: CHEBI:30688 def: "A monoatomic tetracation that has formula Os." [] synonym: "Os(4+)" RELATED [IUPAC:] synonym: "osmium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Osmium, ion(4+)" RELATED [ChemIDplus:] synonym: "osmium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Os/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=OQURWADGXKZUIH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22542-05-8 "CAS Registry Number" xref: Gmelin:105685 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:49836 name: platinum(4+) alt_id: CHEBI:49835 alt_id: CHEBI:33399 def: "An elemental platinum that has formula Pt." [] synonym: "platinum(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt(4+)" RELATED [IUPAC:] synonym: "platinum(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pt/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=NDBYXKQCPYUOMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7612 "Gmelin Registry Number" xref: ChemIDplus:22541-31-7 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:49202 [Term] id: CHEBI:30685 name: ruthenium(4+) def: "A monoatomic tetracation that has formula Ru." [] synonym: "ruthenium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru(4+)" RELATED [IUPAC:] synonym: "ruthenium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ru/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=RADGOBKLTHEUQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:186933 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:30584 name: silicon(4+) def: "An elemental silicon that has formula Si." [] synonym: "Si(4+)" RELATED [IUPAC:] synonym: "silicon(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Si/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=RWMKKWXZFRMVPB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26937 is_a: CHEBI:37763 [Term] id: CHEBI:30476 name: tin(4+) def: "An elemental tin that has formula Sn." [] synonym: "Sn(4+)" RELATED [IUPAC:] synonym: "Tin, ion (Sn4+)" RELATED [ChemIDplus:] synonym: "tin(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sn/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=SYRHIZPPCHMRIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7616 "Gmelin Registry Number" xref: ChemIDplus:22537-50-4 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:37767 [Term] id: CHEBI:30517 name: tungsten(4+) def: "A tungsten cation that has formula W." [] synonym: "tungsten(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "W(4+)" RELATED [IUPAC:] synonym: "tungsten(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/W/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=YFGRPIXHCIXTLM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:105686 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:60401 [Term] id: CHEBI:32995 name: uranium(4+) def: "An uranium cation that has formula U." [] synonym: "uranium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "U(4+)" RELATED [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=1S/U/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=HNVACBPOIKOMQP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7614 "Gmelin Registry Number" xref: ChemIDplus:16089-60-4 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:33500 [Term] id: CHEBI:37264 name: cerium(4+) def: "An elemental cerium that has formula Ce." [] synonym: "cerium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce(4+)" RELATED [IUPAC:] synonym: "cerium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "[Ce+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ce/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZXULOAYIAYNU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:7609 "Gmelin Registry Number" xref: ChemIDplus:16065-90-0 "CAS Registry Number" is_a: CHEBI:37265 is_a: CHEBI:26937 [Term] id: CHEBI:37294 name: gadolinium(4+) def: "An elemental gadolinium that has formula Gd." [] synonym: "gadolinium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(4+)" RELATED [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Gd/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=MDDDNPCQBBECJG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:338212 "Gmelin Registry Number" is_a: CHEBI:37285 is_a: CHEBI:26937 [Term] id: CHEBI:27153 name: monoatomic trication synonym: "trivalent inorganic cations" RELATED [ChEBI:] synonym: "monoatomic trications" RELATED [ChEBI:] synonym: "[*+3]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:49470 name: aluminium(3+) alt_id: CHEBI:49469 alt_id: CHEBI:29106 def: "A monoatomic aluminium that has formula Al." [] synonym: "ALUMINUM ION" RELATED [PDBeChem:] synonym: "aluminium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Al(3+)" RELATED [IUPAC:] synonym: "aluminium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=REDXJYDRNCIFBQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AL "PDBeChem" xref: Gmelin:15989 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33627 [Term] id: CHEBI:49867 name: antimony(3+) alt_id: CHEBI:49866 alt_id: CHEBI:30302 def: "An elemental antimony that has formula Sb." [] synonym: "ANTIMONY (III) ION" RELATED [PDBeChem:] synonym: "Sb(3+)" RELATED [IUPAC:] synonym: "Antimony, ion (Sb(3+))" RELATED [ChemIDplus:] synonym: "antimony(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "[Sb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FAWGZAFXDJGWBB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:SB "PDBeChem" xref: ChemIDplus:23713-48-6 "CAS Registry Number" xref: Gmelin:40127 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:36922 [Term] id: CHEBI:30168 name: boron(3+) def: "A monoatomic boron that has formula B." [] synonym: "boron(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "B(3+)" RELATED [IUPAC:] synonym: "boron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron, ion(3+)" RELATED [ChemIDplus:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FRWDHMWMHYXNLW-UHFFFAOYSA-N" RELATED InChIKey [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 def: "An elemental europium that has formula Eu." [] synonym: "Eu(3+)" RELATED [IUPAC:] 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, ion (Eu3+)" RELATED [ChemIDplus:] synonym: "EUROPIUM (III) ION" RELATED [PDBeChem:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[Eu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Eu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=LNBHUCHAFZUEGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-18-0 "CAS Registry Number" xref: Gmelin:15985 "Gmelin Registry Number" xref: PDBeChem:EU3 "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:37267 [Term] id: CHEBI:49496 name: gold(3+) alt_id: CHEBI:49495 alt_id: CHEBI:30026 def: "An elemental gold that has formula Au." [] synonym: "GOLD 3+ ION" RELATED [PDBeChem:] synonym: "gold(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+), ion" RELATED [ChemIDplus:] synonym: "Au(3+)" RELATED [IUPAC:] synonym: "gold(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMIPXHVOVTTTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AU3 "PDBeChem" 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 def: "A monoatomic indium that has formula In." [] synonym: "In(3+)" RELATED [IUPAC:] synonym: "Indium, ion(3+)" RELATED [ChemIDplus:] synonym: "indium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "INDIUM (III) ION" RELATED [PDBeChem:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "[In+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/In/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=RJMMFJHMVBOLGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:15998 "Gmelin Registry Number" xref: ChemIDplus:22537-49-1 "CAS Registry Number" xref: PDBeChem:IN "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:37115 [Term] id: CHEBI:49746 name: lutetium(3+) alt_id: CHEBI:49744 alt_id: CHEBI:33000 def: "A lutetium molecular entity that has formula Lu." [] synonym: "LUTETIUM (III) ION" RELATED [PDBeChem:] synonym: "lutetium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lutetium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Lu(3+)" RELATED [IUPAC:] synonym: "lutetium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Lu" RELATED FORMULA [ChEBI:] synonym: "[Lu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Lu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=PSDMOPINLDTFSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:LU "PDBeChem" xref: Gmelin:16005 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37301 [Term] id: CHEBI:49812 name: osmium(3+) alt_id: CHEBI:49811 alt_id: CHEBI:30690 def: "A monoatomic trication that has formula Os." [] synonym: "OSMIUM ION" RELATED [PDBeChem:] synonym: "osmium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Os(3+)" RELATED [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Os/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQBKHDFIPARBOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:OS "PDBeChem" xref: Gmelin:40118 "Gmelin Registry Number" is_a: CHEBI:27153 [Term] id: CHEBI:33398 name: platinum(3+) def: "An elemental platinum that has formula Pt." [] synonym: "platinum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Pt/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FTDZDYKQOAOCRU-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A monoatomic trication that has formula Ru." [] synonym: "RUTHENIUM ION" RELATED [PDBeChem:] synonym: "ruthenium(III) cation" EXACT IUPAC_NAME [IUPAC:] 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: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ru/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=BPEVHDGLPIIAGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:RU "PDBeChem" xref: Gmelin:40123 "Gmelin Registry Number" xref: ChemIDplus:22541-88-4 "CAS Registry Number" is_a: CHEBI:27153 [Term] id: CHEBI:30439 name: thallium(3+) def: "A monoatomic thallium that has formula Tl." [] synonym: "Tl(3+)" RELATED [IUPAC:] synonym: "Thallium, ion" RELATED [ChemIDplus:] 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=1S/Tl/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XWVKTOHUMPLABF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14627-67-9 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37109 [Term] id: CHEBI:32994 name: uranium(3+) def: "An uranium cation that has formula U." [] synonym: "U(3+)" RELATED [IUPAC:] synonym: "uranium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYMWLFSZGRYBCD-UHFFFAOYSA-N" RELATED InChIKey [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:49979 alt_id: CHEBI:33383 def: "A ytterbium molecular entity that has formula Yb." [] synonym: "YTTERBIUM (III) ION" RELATED [PDBeChem:] synonym: "ytterbium, ion(3+)" RELATED [ChemIDplus:] synonym: "ytterbium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Yb(3+)" RELATED [IUPAC:] synonym: "Yb" RELATED FORMULA [ChEBI:] synonym: "[Yb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Yb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=AWSFICBXMUKWSK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:YB "PDBeChem" xref: Gmelin:16014 "Gmelin Registry Number" xref: ChemIDplus:18923-27-8 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37300 [Term] id: CHEBI:49962 name: yttrium(3+) alt_id: CHEBI:33332 alt_id: CHEBI:49961 def: "A yttrium molecular entity that has formula Y." [] synonym: "yttrium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Y(3+)" RELATED [IUPAC:] synonym: "yttrium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "YTTRIUM (III) ION" RELATED [PDBeChem:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[Y+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Y/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=GRTBAGCGDOYUBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22537-40-2 "CAS Registry Number" xref: Gmelin:16013 "Gmelin Registry Number" xref: PDBeChem:YT3 "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:37203 [Term] id: CHEBI:49618 name: gadolinium(3+) alt_id: CHEBI:49619 alt_id: CHEBI:49617 alt_id: CHEBI:33518 def: "An elemental gadolinium that has formula Gd." [] synonym: "GADOLINIUM ION" RELATED [PDBeChem:] synonym: "gadolinium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(3+)" RELATED [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Gd/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=RJOJUSXNYCILHH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:GD "PDBeChem" xref: Gmelin:15988 "Gmelin Registry Number" xref: ChemIDplus:22541-19-1 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37285 [Term] id: CHEBI:49902 name: terbium(3+) alt_id: CHEBI:49901 alt_id: CHEBI:37087 def: "A terbium molecular entity that has formula Tb." [] synonym: "TERBIUM(III) ION" RELATED [PDBeChem:] synonym: "terbium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "terbium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Tb(3+)" RELATED [IUPAC:] synonym: "terbium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Tb" RELATED FORMULA [ChEBI:] synonym: "[Tb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Tb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKCRVXUAKWXBLE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:TB "PDBeChem" 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:37235 alt_id: CHEBI:49700 def: "A lanthanum molecular entity that has formula La." [] 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(3+)" RELATED [IUPAC:] synonym: "LANTHANUM (III) ION" RELATED [PDBeChem:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[La+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/La/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZMAIROVPAYCMU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:16004 "Gmelin Registry Number" xref: ChemIDplus:16096-89-2 "CAS Registry Number" xref: PDBeChem:LA "PDBeChem" is_a: CHEBI:27153 is_a: CHEBI:37215 [Term] id: CHEBI:48782 name: cerium(3+) alt_id: CHEBI:48780 alt_id: CHEBI:37263 def: "An elemental cerium that has formula Ce." [] synonym: "CERIUM (III) ION" RELATED [PDBeChem:] synonym: "Ce(3+)" RELATED [IUPAC:] synonym: "cerium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "[Ce+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ce/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQTIWNLDFPPCIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:CE "PDBeChem" xref: Gmelin:40115 "Gmelin Registry Number" xref: ChemIDplus:18923-26-7 "CAS 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 def: "A holmium molecular entity that has formula Ho." [] synonym: "holmium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ho(3+)" RELATED [IUPAC:] synonym: "holmium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "holmium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOLMIUM (III) ATOM" RELATED [PDBeChem:] synonym: "Ho" RELATED FORMULA [ChEBI:] synonym: "[Ho+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ho/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCKNFLZJSOHWIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-22-6 "CAS Registry Number" xref: Gmelin:15997 "Gmelin Registry Number" xref: PDBeChem:HO3 "PDBeChem" is_a: CHEBI:37297 is_a: CHEBI:27153 [Term] id: CHEBI:33422 name: monoatomic pentacation synonym: "monoatomic pentacation" EXACT [ChEBI:] synonym: "monoatomic pentacations" RELATED [ChEBI:] synonym: "[*+5]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:30511 name: molybdenum(5+) def: "A molybdenum cation that has formula Mo." [] synonym: "molybdenum(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdenum, ion (Mo5+)" RELATED [ChemIDplus:] synonym: "molybdenum(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo(5+)" RELATED [IUPAC:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=UMOJXGMTIHBUTN-UHFFFAOYSA-N" RELATED InChIKey [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+) def: "A tungsten cation that has formula W." [] 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(5+)" RELATED [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/W/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=IWIACDUBSJLWEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33422 is_a: CHEBI:60401 [Term] id: CHEBI:32991 name: uranium(5+) def: "A monoatomic pentacation that has formula U." [] synonym: "uranium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "U(5+)" RELATED [IUPAC:] synonym: "uranium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=APPUVMLQTFWVKR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:17735 "Gmelin Registry Number" is_a: CHEBI:33422 is_a: CHEBI:33500 [Term] id: CHEBI:33423 name: monoatomic hexacation synonym: "monoatomic hexacations" RELATED [ChEBI:] synonym: "monoatomic hexacation" EXACT [ChEBI:] synonym: "[*+6]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:49446 name: molybdenum(6+) alt_id: CHEBI:30510 alt_id: CHEBI:49445 def: "A molybdenum cation that has formula Mo." [] synonym: "Mo(6+)" RELATED [UniProt:] synonym: "molybdenum(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(6+)" EXACT [IUPAC:] synonym: "Molybdenum, ion (Mo(6+))" RELATED [ChemIDplus:] synonym: "molybdenum(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo(6+)" RELATED [IUPAC:] synonym: "MOLYBDENUM(VI) ION" RELATED [PDBeChem:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=HCNGUXXTNNIKCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16065-87-5 "CAS Registry Number" xref: Gmelin:8440 "Gmelin Registry Number" xref: PDBeChem:6MO "PDBeChem" is_a: CHEBI:33423 is_a: CHEBI:37239 [Term] id: CHEBI:49955 name: tungsten(6+) alt_id: CHEBI:49954 alt_id: CHEBI:30515 def: "A tungsten cation that has formula W." [] synonym: "TUNGSTEN ION" RELATED [PDBeChem:] synonym: "tungsten(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "W(6+)" RELATED [IUPAC:] synonym: "tungsten(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tungsten, ion (W6+)" RELATED [ChemIDplus:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/W/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=FZFRVZDLZISPFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:W "PDBeChem" xref: ChemIDplus:22541-27-1 "CAS Registry Number" xref: Gmelin:8443 "Gmelin Registry Number" is_a: CHEBI:60401 is_a: CHEBI:33423 [Term] id: CHEBI:32992 name: uranium(6+) def: "A monoatomic hexacation that has formula U." [] synonym: "uranium(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "U(6+)" RELATED [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/U/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=AAORDHMTTHGXCV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:8442 "Gmelin Registry Number" xref: ChemIDplus:22541-40-8 "CAS Registry Number" is_a: CHEBI:33423 is_a: CHEBI:33500 [Term] id: CHEBI:60401 name: tungsten cation def: "A generic term for all the possible tungsten cations (W6+, W4+, etc...)" [] synonym: "tungsten cations" RELATED [ChEBI:] synonym: "tungsten cation" EXACT [UniProt:] is_a: CHEBI:23906 [Term] id: CHEBI:22563 name: anion def: "A monoatomic or polyatomic species having one or more elementary charges of the electron." [] synonym: "anion" EXACT [ChEBI:] synonym: "anion" EXACT IUPAC_NAME [IUPAC:] synonym: "aniones" RELATED [ChEBI:] synonym: "Anionen" RELATED [ChEBI:] synonym: "anions" RELATED [IUPAC:] synonym: "Anion" EXACT [ChEBI:] is_a: CHEBI:24870 [Term] id: CHEBI:24866 name: salt def: "A salt is an assembly of cations and anions." [] synonym: "sel" RELATED [ChEBI:] synonym: "salts" RELATED [ChEBI:] synonym: "Salz" RELATED [ChEBI:] synonym: "ionic compound" RELATED [ChEBI:] synonym: "sal" RELATED [ChEBI:] synonym: "sels" RELATED [ChEBI:] synonym: "ionic compounds" RELATED [ChEBI:] synonym: "salt" EXACT IUPAC_NAME [IUPAC:] synonym: "Salze" RELATED [ChEBI:] synonym: "sales" RELATED [ChEBI:] relationship: has_part CHEBI:22563 relationship: has_part CHEBI:36916 is_a: CHEBI:37577 [Term] id: CHEBI:24868 name: organic salt synonym: "organisches Salz" RELATED [ChEBI:] synonym: "organic salts" RELATED [ChEBI:] is_a: CHEBI:24866 [Term] id: CHEBI:36277 name: bile acid salt def: "A salt of a bile acid." [] synonym: "bile acid salts" RELATED [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:24868 [Term] id: CHEBI:9177 name: sodium deoxycholate def: "A bile acid salt that has formula C24H39NaO4." [] synonym: "desoxycholate sodium" RELATED [ChemIDplus:] synonym: "sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium deoxycholate" EXACT [UniProt:] synonym: "deoxycholate sodium" RELATED [ChemIDplus:] synonym: "deoxycholic acid sodium salt" RELATED [ChemIDplus:] synonym: "Sodium deoxycholate" EXACT [KEGG COMPOUND:] synonym: "sodium desoxycholate" RELATED [ChemIDplus:] synonym: "sodium 7-deoxycholate" 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHPUSMSKHSNKW-SMOYURAASA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1775786 "Gmelin Registry Number" xref: KEGG COMPOUND:C11171 "KEGG COMPOUND" xref: ChemIDplus:302-95-4 "CAS Registry Number" xref: Beilstein:3643164 "Beilstein Registry Number" xref: KEGG COMPOUND:302-95-4 "CAS Registry Number" is_a: CHEBI:36277 [Term] id: CHEBI:23614 name: deoxycholate def: "A sodium deoxycholate that has formula C24H39O4." [] synonym: "3alpha,12alpha-dihydroxy-5beta-cholanate" RELATED [ChEBI:] synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-M" RELATED InChIKey [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:23169 name: cholate salt def: "A bile acid salt having cholate as the anionic component." [] synonym: "cholate salts" RELATED [ChEBI:] relationship: has_part CHEBI:29747 relationship: has_functional_parent CHEBI:16359 is_a: CHEBI:36277 [Term] id: CHEBI:35277 name: iminium salt def: "Salts in which the cation has the structure R2C=N(+)R2. Thus N-hydronated imines and their N-substituted derivatives." [] synonym: "iminium salts" RELATED [ChEBI:] synonym: "iminium compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26469 relationship: has_part CHEBI:35286 is_a: CHEBI:24868 [Term] id: CHEBI:46819 name: urate is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:27226 relationship: has_part CHEBI:46818 [Term] id: CHEBI:48296 name: diclofenac epolamine def: "An organic salt that has formula C20H24Cl2N2O3." [] synonym: "DIEP" RELATED [ChemIDplus:] synonym: "diclofenac-epolamine" RELATED [ChemIDplus:] synonym: "diclofenac hydroxyethylpyrrolidine" RELATED [ChemIDplus:] synonym: "diclofenac 1-(2-hydroxyethyl)pyrrolidinium salt" RELATED [ChemIDplus:] synonym: "DHEP" RELATED [ChemIDplus:] synonym: "1-(2-hydroxyethyl)pyrrolidinium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24Cl2N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCO)CCCC1.[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DCERVXIINVUMKU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6837284 "Beilstein Registry Number" xref: ChemIDplus:119623-66-4 "CAS Registry Number" is_a: CHEBI:24868 relationship: has_part CHEBI:48311 relationship: has_part CHEBI:48312 [Term] id: CHEBI:48454 name: triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C30H28F2O6S2." [] synonym: "triphenylsulfonium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H28F2O6S2" RELATED FORMULA [ChEBI:] synonym: "C18H15S.C12H14F2O6S" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BAHMOGUQNNDZRT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:48581 is_a: CHEBI:33554 relationship: has_part CHEBI:48596 [Term] id: CHEBI:48456 name: triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C18H15S.C12H16F2O6S." [] 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+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MKWXXVNEIXBTMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:48583 is_a: CHEBI:33554 relationship: has_part CHEBI:48596 [Term] id: CHEBI:48457 name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C24H28F2O7S2." [] synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28F2O7S2" RELATED FORMULA [ChEBI:] synonym: "C12H14F2O6S.C12H15OS" RELATED FORMULA [ChEBI:] synonym: "O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKFBIAIPSRQSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 relationship: has_part CHEBI:48598 is_a: CHEBI:33554 relationship: has_functional_parent CHEBI:48581 [Term] id: CHEBI:50220 name: malate salt def: "Salts of malic acid." [] synonym: "malate salts" RELATED [ChEBI:] synonym: "malate salt" EXACT [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:53781 name: almotriptan malate def: "The malate salt of almotriptan." [] synonym: "1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate" RELATED [ChemIDplus:] synonym: "1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine hydroxybutanedioate" RELATED [ChemIDplus:] synonym: "C17H25N3O2S.C4H6O5" RELATED FORMULA [KEGG DRUG:] synonym: "C21H31N3O7S" RELATED FORMULA [ChEBI:] synonym: "OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QHATUKWEVNMHRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:11352387 "Beilstein Registry Number" xref: ChemIDplus:181183-52-8 "CAS Registry Number" xref: KEGG DRUG:D02825 "KEGG DRUG" xref: DrugBank:181183-52-8 "CAS Registry Number" xref: KEGG DRUG:181183-52-8 "CAS Registry Number" xref: DrugBank:DB00918 "DrugBank" is_a: CHEBI:50220 relationship: has_part CHEBI:520985 relationship: has_role CHEBI:50514 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35475 [Term] id: CHEBI:50221 name: maleate salt def: "Salts from maleic acid." [] synonym: "maleate salt" EXACT [ChEBI:] synonym: "maleate salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:35030 name: trimipramine maleate def: "A maleate salt that has formula C20H26N2.C4H4O4." [] 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: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine (Z)-2-butenedioate (1:1)" RELATED [ChemIDplus:] 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])c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=YDGHCKHAXOUQOS-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6038607 "Beilstein Registry Number" xref: KEGG COMPOUND:C14029 "KEGG COMPOUND" xref: KEGG DRUG:D02408 "KEGG DRUG" xref: ChemIDplus:521-78-8 "CAS Registry Number" xref: KEGG COMPOUND:521-78-8 "CAS Registry Number" is_a: CHEBI:36809 relationship: has_part CHEBI:9738 relationship: has_part CHEBI:30780 is_a: CHEBI:50221 [Term] id: CHEBI:8892 name: rosiglitazone maleate def: "A maleate salt that has formula C18H19N3O3S.C4H4O4." [] synonym: "Avandia" RELATED BRAND_NAME [DrugBank:] synonym: "BRL 49653C" RELATED [ChemIDplus:] synonym: "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione (2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "rosiglitazone maleate" EXACT [KEGG DRUG:] synonym: "C18H19N3O3S.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H19N3O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SUFUKZSWUHZXAV-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:7966066 "Beilstein Registry Number" xref: DrugBank:DB00412 "DrugBank" xref: ChemIDplus:155141-29-0 "CAS Registry Number" xref: KEGG DRUG:D00596 "KEGG DRUG" relationship: has_part CHEBI:50122 is_a: CHEBI:50221 [Term] id: CHEBI:32216 name: thiethylperazine maleate def: "A maleate salt that has formula C22H29N3S2.C8H8O8." [] synonym: "10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2)" RELATED [ChemIDplus:] synonym: "Tietylperazine maleate" RELATED [ChemIDplus:] synonym: "2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "Torecan" RELATED BRAND_NAME [DrugBank:] synonym: "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Ethylmercapto-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "Thiethylperazine dimaleate" RELATED [ChemIDplus:] synonym: "C22H29N3S2.C8H8O8" RELATED FORMULA [ChEBI:] synonym: "C30H37N3O8S2" RELATED FORMULA [ChEBI:] synonym: "C22H29N3S2.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=RVBRTNPNFYFDMZ-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00372 "DrugBank" xref: ChemIDplus:1179-69-7 "CAS Registry Number" xref: KEGG DRUG:D01130 "KEGG DRUG" xref: Beilstein:3864479 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:9544 [Term] id: CHEBI:8436 name: Prochlorperazine maleate def: "A maleate salt that has formula C20H24ClN3S.(C4H4O4)2." [] synonym: "Prochlorperazinu dimaleat" RELATED [ChemIDplus:] synonym: "Proclorperazine maleate" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine, dimaleate" RELATED [ChemIDplus:] synonym: "Prochlorperazine bimaleate" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "Prochlorperazine hydrogen maleate" RELATED [ChemIDplus:] synonym: "Prochloroproazine hydrogen maleate" RELATED [ChemIDplus:] synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine maleate (1:2)" RELATED [ChemIDplus:] synonym: "Prochlorperazine dimaleate" RELATED [ChemIDplus:] synonym: "C20H24ClN3S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=DSKIOWHQLUWFLG-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:84-02-6 "CAS Registry Number" xref: KEGG DRUG:D00479 "KEGG DRUG" xref: Beilstein:3861788 "Beilstein Registry Number" xref: DrugBank:DB00433 "DrugBank" relationship: has_part CHEBI:8435 is_a: CHEBI:50221 [Term] id: CHEBI:51044 name: tegaserod maleate def: "A maleate salt that has formula C16H23N5O.C4H4O4." [] synonym: "SDZ-HTF 919" RELATED [ChemIDplus:] synonym: "2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide (2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5-Methoxy-1H-indol-3-ylmethylene)-N-pentylcarbazimidamide hydrogen maleate" RELATED [ChemIDplus:] synonym: "C16H23N5O.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C20H27N5O5" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CCCCCNC(=N)N\\N=C\\C1CNc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H25N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9,11-12,19H,3-5,8,10H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=DBKKAVAKCUYVGO-FEQFWAPWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:189188-57-6 "CAS Registry Number" xref: DrugBank:DB01079 "DrugBank" xref: KEGG DRUG:D02730 "KEGG DRUG" is_a: CHEBI:50221 relationship: has_part CHEBI:51043 [Term] id: CHEBI:31776 name: lisuride maleate def: "A maleate salt that has formula C20H26N4O.C4H4O4." [] synonym: "Lisuride hydrogen maleate" RELATED [ChemIDplus:] synonym: "3-(9,10-Didehydro-6-methylergolin-8-alpha-yl)-1,1-diethylurea maleate (1:1)" RELATED [ChemIDplus:] synonym: "1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(9,10-Didehydro-6-methylergolin-8-yl)-1,1-diethylurea hydrogen maleate" RELATED [ChemIDplus:] synonym: "Lysenyl hydrogen maleate" RELATED [ChemIDplus:] synonym: "Urea, N'-((8-alpha)-9,10-didehydro-6-methylergolin-8-yl)-N,N-diethyl-, (Z)-2-butenedioate" RELATED [ChemIDplus:] synonym: "C20H26N4O.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C24H30N4O5" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N4O.C4H4O4/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14;5-3(6)1-2-4(7)8/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,18+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVQFAMQDTWVJSV-BAXNFHPCSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19875-60-6 "CAS Registry Number" xref: DrugBank:DB00589 "DrugBank" xref: KEGG DRUG:D01462 "KEGG DRUG" xref: Beilstein:4639837 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:51164 [Term] id: CHEBI:34912 name: perphenazine maleate def: "A maleate salt that has formula C25H30ClN3O5S." [] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Perphenazine maleate" EXACT [KEGG COMPOUND:] synonym: "C25H30ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "C21H26ClN3OS.C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClN3OS.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HYYMPXVEPSKZOU-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13540 "KEGG COMPOUND" xref: DrugBank:DB00850 "DrugBank" xref: Beilstein:4226332 "Beilstein Registry Number" xref: ChemIDplus:5352-90-9 "CAS Registry Number" xref: KEGG DRUG:D02037 "KEGG DRUG" is_a: CHEBI:50221 relationship: has_part CHEBI:8028 [Term] id: CHEBI:51241 name: carphenazine maleate synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCC(=O)c1ccc2Sc3ccccc3N(CCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H29N3O2S.2C4H4O4/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27;2*5-3(6)1-2-4(7)8/h3-8,17,27H,2,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=LMQZNNCMAXMEIN-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50221 relationship: has_part CHEBI:51235 [Term] id: CHEBI:32259 name: trifluoperazine dimaleate def: "A maleate salt that has formula C21H24F3N3S.(C4H4O4)2." [] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine di[(2Z)-but-2-enedioic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24F3N3S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H24F3N3S.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMXVVQBBRYSLL-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01448 "KEGG DRUG" xref: DrugBank:DB00831 "DrugBank" xref: ChemIDplus:605-75-4 "CAS Registry Number" xref: Beilstein:3873091 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:45951 [Term] id: CHEBI:2947 name: azatadine maleate def: "The dimaleate salt of azatadine." [] synonym: "6,11-Dihydro-11-(1-methyl-4-piperidylidene)5H-benzo(5,6)cyclohepta(1,2-b)pyridine dimaleate" RELATED [ChemIDplus:] synonym: "Azatadine dimaleate" RELATED [ChemIDplus:] synonym: "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22N2.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "C28H30N2O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SGHXFFAHXTZRQM-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00719 "DrugBank" xref: Beilstein:6465045 "Beilstein Registry Number" xref: KEGG DRUG:D00662 "KEGG DRUG" xref: ChemIDplus:3978-86-7 "CAS Registry Number" xref: KEGG DRUG:3978-86-7 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:2946 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 [Term] id: CHEBI:3184 name: brompheniramine maleate def: "The maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" RELATED [ChEBI:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "brompheniramine maleate" EXACT [KEGG DRUG:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SRGKFVAASLQVBO-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:980-71-2 "CAS Registry Number" xref: Beilstein:4117058 "Beilstein Registry Number" xref: NIST Chemistry WebBook:980-71-2 "CAS Registry Number" xref: KEGG DRUG:D00663 "KEGG DRUG" xref: DrugBank:DB00835 "DrugBank" is_a: CHEBI:50221 relationship: has_part CHEBI:3183 relationship: has_role CHEBI:50857 [Term] id: CHEBI:59273 name: dexbrompheniramine maleate def: "The maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "(+)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "(+)-brompheniramine maleate" RELATED [ChEBI:] synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(S)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "(S)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "(+)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(S)-1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" RELATED [ChEBI:] synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRGKFVAASLQVBO-DASCVMRKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2391-03-9 "CAS Registry Number" xref: DrugBank:DB00405 "DrugBank" xref: KEGG DRUG:D03704 "KEGG DRUG" is_a: CHEBI:3184 relationship: has_part CHEBI:59269 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 [Term] id: CHEBI:31353 name: carbinoxamine maleate def: "The maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease." [] synonym: "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleate" RELATED [ChemIDplus:] synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" RELATED [ChEBI:] synonym: "p-carbinoxamine maleate" RELATED [ChemIDplus:] synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "paracarbinoxamine maleate" RELATED [ChEBI:] synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=GVNWHCVWDRNXAZ-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00748 "DrugBank" xref: KEGG DRUG:D01336 "KEGG DRUG" xref: ChemIDplus:3505-38-2 "CAS Registry Number" xref: Beilstein:6557352 "Beilstein Registry Number" xref: KEGG DRUG:3505-38-2 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:3398 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 [Term] id: CHEBI:59330 name: (S)-carbinoxamine maleate def: "The maleic acid salt of (S)-carbinoxamine." [] synonym: "rotoxamine maleate" RELATED [ChEBI:] synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" RELATED [ChEBI:] synonym: "levocarbinoxamine maleate" RELATED [ChEBI:] synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVNWHCVWDRNXAZ-ZSJYYTRTSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00748 "DrugBank" xref: Beilstein:5699026 "Beilstein Registry Number" is_a: CHEBI:31353 relationship: has_part CHEBI:59329 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:48407 [Term] id: CHEBI:59812 name: domperidone maleate def: "The maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions." [] synonym: "6-chloro-2-oxo-3-{1-[3-(2-oxo-2,3-dihydro-1H-3,1-benzimidazol-3-ium-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-benzimidazol-1-ium (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one (2Z)-but-2-enedioate" RELATED [IUPAC:] synonym: "5-chloro-1-(1-(3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl)piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one maleate" RELATED [ChemIDplus:] synonym: "C26H28ClN5O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C([O-])=O.Clc1ccc2N(C3CCN(CCCN4C(=O)[NH2+]c5ccccc45)CC3)C(=O)[NH2+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=OAUUYDZHCOULIO-BTJKTKAUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07868 "KEGG DRUG" xref: ChemIDplus:83898-65-1 "CAS Registry Number" xref: KEGG DRUG:99497-03-7 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:30780 relationship: has_part CHEBI:31515 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:48561 [Term] id: CHEBI:4785 name: enalapril maleate def: "The maleic acid salt of enalapril. It contains one molecule of maleic acid for each molecule of enalapril. Following oral administration, the ethyl ester group of enalapril is hydrolysed to afford the corresponding carboxylic acid, enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor. Enalapril is thus a prodrug for enalaprilat (which, unlike enalapril, is not absorbed by mouth), and its maleate is used in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients." [] synonym: "enalapril hydrogen maleate" RELATED [ChEBI:] synonym: "(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline maleate (1:1)" RELATED [ChemIDplus:] synonym: "N-{N-[(S)-1-ethoxycarbonyl-3-phenylpropyl]-L-alanyl}-L-proline hydrogen maleate" RELATED [ChEBI:] synonym: "N-((S)-1-ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline maleate (1:1)" RELATED [ChemIDplus:] synonym: "N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H32N2O9" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYFJQPXVCSSHAI-QFPUQLAESA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3645274 "Beilstein Registry Number" xref: KEGG DRUG:D00621 "KEGG DRUG" xref: ChemIDplus:76095-16-4 "CAS Registry Number" xref: DrugBank:DB00584 "DrugBank" xref: KEGG DRUG:76095-16-4 "CAS Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:4784 relationship: has_role CHEBI:35457 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:50266 [Term] id: CHEBI:31554 name: ergometrine maleate def: "The maleic acid salt of ergometrine, an ergot alkaloid that has a particularly powerful action on the uterus. It is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has also been used in the diagnosis of oesophageal spasm, and in a provocation test for the diagnosis of Prinzmetal's angina." [] synonym: "N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "ergonovine, maleate (1:1)" RELATED [ChemIDplus:] synonym: "9,10-didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methylergoline-8beta-carboxamide maleate (1:1)" RELATED [ChemIDplus:] synonym: "ergometrin acid maleate" RELATED [ChemIDplus:] synonym: "ergometrine maleate (1:1)" RELATED [ChemIDplus:] synonym: "ergonovine hydrogen maleate" RELATED [ChemIDplus:] synonym: "ergometrine hydrogen maleate" RELATED [ChemIDplus:] synonym: "ergonovine maleate" RELATED [KEGG DRUG:] synonym: "C23H27N3O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YREISLCRUMOYAY-IIPCNOPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:129-51-1 "CAS Registry Number" xref: DrugBank:DB01253 "DrugBank" xref: ChemIDplus:129-51-1 "CAS Registry Number" xref: KEGG DRUG:D01163 "KEGG DRUG" xref: Beilstein:3855736 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:4822 relationship: has_role CHEBI:36063 relationship: has_role CHEBI:33295 [Term] id: CHEBI:365445 name: O-(cyclohexanecarbonyl)lysergol maleate def: "The hydrogenmaleate salt of O-(cyclohexanecarbonyl)lysergol." [] synonym: "Cyclohexanecarboxylic acid (6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-ylmethyl ester; compound with (Z)-but-2-enedioic acid" RELATED [ChEMBL:] synonym: "hydrogen (2Z)-but-2-enedioate (6-methyl-9,10-didehydroergolin-8beta-yl)methyl cyclohexanecarboxylate (1:1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H32N2O6" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H28N2O2.C4H4O4/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25;5-3(6)1-2-4(7)8/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PITGWFXAOQMFES-PGZVNSLNSA-N" RELATED InChIKey [ChEBI:] xref: ChEMBL:10052973 "PubMed citation" xref: ChEMBL:365445 "ChEMBL COMPOUND" xref: Beilstein:8302967 "Beilstein Registry Number" is_a: CHEBI:50221 relationship: has_part CHEBI:60527 [Term] id: CHEBI:9600 name: (S)-timolol maleate def: "The maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid." [] synonym: "(-)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol maleate" RELATED [ChemIDplus:] synonym: "(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "timolol maleate" RELATED [ChemIDplus:] synonym: "Timoptic" RELATED BRAND_NAME [DrugBank:] synonym: "timolol hydrogen maleate" RELATED [ChemIDplus:] synonym: "(S)-timolol hydrogen maleate" RELATED [ChemIDplus:] synonym: "Blocadren" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C17H28N4O7S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLRMANUAADYWEA-NWASOUNVSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:6049992 "Reaxys Registry Number" xref: ChemIDplus:26921-17-5 "CAS Registry Number" xref: KEGG DRUG:26921-17-5 "CAS Registry Number" xref: DrugBank:DB00373 "DrugBank" xref: KEGG DRUG:D00603 "KEGG DRUG" is_a: CHEBI:50221 relationship: has_part CHEBI:9599 relationship: has_role CHEBI:35674 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35530 relationship: has_role CHEBI:39456 [Term] id: CHEBI:50394 name: organic potassium salt synonym: "organic potassium salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:32301 name: warfarin potassium def: "An organic potassium salt that has formula C19H15KO4." [] synonym: "potassium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15KO4" RELATED FORMULA [ChEBI:] synonym: "C19H15O4.K" RELATED FORMULA [ChEBI:] synonym: "[K+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSHYKIAQCMIPTB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4222859 "Beilstein Registry Number" xref: KEGG DRUG:2610-86-8 "CAS Registry Number" xref: KEGG DRUG:D01280 "KEGG DRUG" is_a: CHEBI:50394 relationship: has_part CHEBI:50393 [Term] id: CHEBI:51342 name: ampicillin potassium def: "An organic potassium salt that has formula C16H18KN3O4S." [] synonym: "potassium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "potassium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18KN3O4S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S.K/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWUWRSHQQLUTRD-YWUHCJSESA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23277-71-6 "CAS Registry Number" xref: Beilstein:6039988 "Beilstein Registry Number" is_a: CHEBI:50394 relationship: has_part CHEBI:50658 [Term] id: CHEBI:51700 name: apalcillin potassium def: "An organic potassium salt that has formula C25H22KN5O6S." [] synonym: "potassium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22KN5O6S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H23N5O6S.K/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJGARAMCIQLSIP-FSWJYKAZSA-M" RELATED InChIKey [ChEBI:] xref: Patent:ZA7205865 "Patent" xref: Patent:US3864329 "Patent" is_a: CHEBI:50394 relationship: has_part CHEBI:51699 [Term] id: CHEBI:7963 name: benzylpenicillin potassium alt_id: CHEBI:326400 def: "Potassium salt of benzylpenicillin." [] synonym: "benzylpenicilline potassique" RELATED [ChemIDplus:] synonym: "benzylpenicillin potassium salt" RELATED [ChemIDplus:] synonym: "Potassium benzylpenicillin" RELATED [ChemIDplus:] synonym: "Potassium penicillin G" RELATED [ChemIDplus:] synonym: "potassium salt of benzylpenicillin" RELATED [ChemIDplus:] synonym: "potassium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "penicillin G K" RELATED [ChemIDplus:] synonym: "penicillin G potassium" RELATED [ChemIDplus:] synonym: "Potassium benzylpenicillinate" RELATED [ChemIDplus:] synonym: "C16H17KN2O4S" RELATED FORMULA [ChEBI:] synonym: "C16H17N2O4S.K" RELATED FORMULA [KEGG DRUG:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.K/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);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYNDLOXRXUOGIU-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:113-98-4 "CAS Registry Number" xref: CiteXplore:6176550 "PubMed citation" xref: DrugBank:DB01053 "DrugBank" xref: ChemIDplus:113-98-4 "CAS Registry Number" xref: KEGG DRUG:D01053 "KEGG DRUG" xref: CiteXplore:1155304 "PubMed citation" xref: Beilstein:3832841 "Beilstein Registry Number" xref: ChEMBL:11063627 "PubMed citation" is_a: CHEBI:50394 relationship: has_part CHEBI:51354 [Term] id: CHEBI:34789 name: hetacillin potassium def: "An organic potassium salt that has formula C19H22N3O4S.K." [] synonym: "potassium (2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" RELATED [ChEBI:] synonym: "C19H22N3O4S.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H22KN3O4S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRSPJBLLJXVPDD-XFAPPKAWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5403821 "Beilstein Registry Number" xref: KEGG DRUG:D02203 "KEGG DRUG" xref: KEGG COMPOUND:5321-32-4 "CAS Registry Number" xref: DrugBank:DB00739 "DrugBank" xref: KEGG COMPOUND:C13980 "KEGG COMPOUND" is_a: CHEBI:50394 relationship: has_part CHEBI:52059 [Term] id: CHEBI:52072 name: ethyl eosin def: "An organic potassium salt that has formula C22H11Br4KO5." [] synonym: "Potassium ethyl o-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" RELATED [ChemIDplus:] synonym: "potassium 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H11Br4KO5" RELATED FORMULA [ChEBI:] synonym: "[K+].CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H12Br4O5.K/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKZQEOHHLOYJLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6359-05-3 "CAS Registry Number" is_a: CHEBI:37141 relationship: has_role CHEBI:51217 is_a: CHEBI:50394 relationship: has_part CHEBI:52844 [Term] id: CHEBI:52081 name: fura-2 dye def: "A 1,3-oxazole that has formula C28H22K5N3O14." [] synonym: "fura-2, pentapotassium salt" RELATED [ChEBI:] synonym: "pentapotassium 2-(6-[bis(carboxylatomethyl)amino]-5-{[2-({2-[bis(carboxylatomethyl)amino]phenyl}oxy)ethyl]oxy}-1-benzofuran-2-yl)-4,5-dihydro-1,3-oxazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxazolecarboxylic acid, 2-(6-(bis(carboxymethyl)amino)-5-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)-2-benzofuranyl)-, pentapotassium salt" RELATED [ChEBI:] synonym: "C28H22K5N3O14" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H27N3O14.5K/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39;;;;;/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;;/q;5*+1/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIBFFCSCYSYOAN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:46812 relationship: has_role CHEBI:51217 is_a: CHEBI:50394 relationship: has_part CHEBI:52860 [Term] id: CHEBI:52121 name: magnesium green def: "An organic potassium salt that has formula C33H17Cl2K5N2O13." [] synonym: "Magnesium green pentapotassium salt" RELATED [ChEBI:] synonym: "pentapotassium 2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H17Cl2K5N2O13" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H22Cl2N2O13.5K/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43;;;;;/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NGCVJRFIBJVSFI-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: ChemIDplus:170516-41-3 "CAS Registry Number" is_a: CHEBI:50394 relationship: has_functional_parent CHEBI:31624 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52175 name: NIR-1 dye def: "An organic potassium salt that has formula C38H40K2N2O11S3." [] synonym: "Near infrared cromophore 1" RELATED [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Near infrared 1" RELATED [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR1" RELATED [ChEBI:] synonym: "C38H40K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H42N2O11S3.2K/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45;;/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZSYJVXGONVNKA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52873 [Term] id: CHEBI:52176 name: NIR-2 dye def: "An organic potassium salt that has formula C36H38K2N2O11S3." [] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Near infrared cromophore 2" RELATED [ChEBI:] synonym: "NIR2" RELATED [ChEBI:] synonym: "Near infrared 2" RELATED [ChEBI:] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H38K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H40N2O11S3.2K/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43;;/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AUQMGYLQQPSCNH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52874 [Term] id: CHEBI:52177 name: NIR-3 dye def: "An organic potassium salt that has formula C36H42K2N2O11S3." [] synonym: "Near infrared 3" RELATED [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR3" RELATED [ChEBI:] synonym: "Near infrared cromophore 3" RELATED [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H42K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N2O11S3.2K/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46;;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XULWNLNVIZGOMP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52875 [Term] id: CHEBI:52179 name: NIR-4 dye def: "An organic potassium salt that has formula C34H40K2N2O11S3." [] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR4" RELATED [ChEBI:] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Near infrared 4" RELATED [ChEBI:] synonym: "Near infrared cromophore 4" RELATED [ChEBI:] synonym: "C34H40K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H42N2O11S3.2K/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44;;/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPGIGKMACFTHAH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52876 [Term] id: CHEBI:52261 name: rose bengal def: "An organic potassium salt that has formula C20H2Cl4I4K2O5." [] synonym: "Bengal rose" RELATED [ChemIDplus:] synonym: "Rose bengale" RELATED [ChemIDplus:] synonym: "Red No. 105" RELATED [ChemIDplus:] synonym: "dipotassium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H2Cl4I4K2O5" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZJPTIGZZTZIDR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:11121-48-5 "CAS Registry Number" xref: Beilstein:4121962 "Beilstein Registry Number" is_a: CHEBI:37929 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:42492 relationship: has_part CHEBI:52904 [Term] id: CHEBI:52263 name: SNIR1 dye def: "An organic potassium salt that has formula C34H35IKN3O7S2." [] synonym: "SNIR1" RELATED [ChEBI:] synonym: "potassium 3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium (2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H35IKN3O7S2" RELATED FORMULA [ChEBI:] synonym: "[K+].CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36IN3O7S2.K/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6;/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLULHJSYUDKHDI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:50394 relationship: has_part CHEBI:52905 [Term] id: CHEBI:52264 name: SNIR2 dye def: "An organic potassium salt that has formula C36H37IKN3O7S2." [] synonym: "potassium (2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "SNIR2" RELATED [ChEBI:] synonym: "potassium 3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37IKN3O7S2" RELATED FORMULA [ChEBI:] synonym: "[K+].CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38IN3O7S2.K/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6;/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47);/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKNBXWHQZPZFHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52906 [Term] id: CHEBI:52265 name: SNIR3 dye def: "An organic potassium salt that has formula C34H34IK2N3O10S3." [] synonym: "SNIR3" RELATED [ChEBI:] synonym: "dipotassium (2E)-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium 2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H34IK2N3O10S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36IN3O10S3.2K/c1-33(2)25-17-21(36-31(39)20-35)11-13-26(25)37(5)29(33)9-7-6-8-10-30-34(3,4)32-24-18-22(50(43,44)45)19-28(51(46,47)48)23(24)12-14-27(32)38(30)15-16-49(40,41)42;;/h6-14,17-19H,15-16,20H2,1-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWHXWVBQUHZGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:50394 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52266 name: SNIR4 dye def: "An organic potassium salt that has formula C36H36IK2N3O10S3." [] synonym: "dipotassium 2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium (2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "SNIR4" RELATED [ChEBI:] synonym: "C36H36IK2N3O10S3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38IN3O10S3.2K/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44;;/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZMDGHYNUMZBHU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:50394 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52907 [Term] id: CHEBI:7967 name: phenoxymethylpenicillin potassium def: "An organic potassium salt that has formula C16H17N2O5S.K." [] synonym: "potassium 2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenoxymethylpenicillin potassium" EXACT [KEGG DRUG:] synonym: "Penicillin V potassium" RELATED [KEGG DRUG:] synonym: "Penicillin vk" RELATED [ChemIDplus:] synonym: "C16H17N2O5S.K" RELATED FORMULA [KEGG DRUG:] synonym: "C16H17KN2O5S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O5S.K/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);/q;+1/p-1/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCTVWSOKIJULET-LQDWTQKMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3899450 "Beilstein Registry Number" xref: KEGG DRUG:D00497 "KEGG DRUG" xref: KEGG DRUG:132-98-9 "CAS Registry Number" xref: ChemIDplus:132-98-9 "CAS Registry Number" xref: DrugBank:DB00417 "DrugBank" is_a: CHEBI:50394 relationship: has_part CHEBI:51355 [Term] id: CHEBI:31987 name: phenethicillin potassium def: "An organic potassium salt that has formula C17H19N2O5S.K." [] synonym: "Pheneticillin potassium" RELATED [KEGG DRUG:] synonym: "A-Phenoxyethylpenicillinic acid potassium salt" RELATED [ChemIDplus:] synonym: "6-(A-Phenoxypropionamido)penicillanic acid potassium salt" RELATED [ChemIDplus:] synonym: "potassium 6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N2O5S.K" RELATED FORMULA [KEGG DRUG:] synonym: "C17H19KN2O5S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORMNNUPLFAPCFD-DVLYDCSHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5405596 "Beilstein Registry Number" xref: KEGG DRUG:D01178 "KEGG DRUG" xref: KEGG DRUG:132-93-4 "CAS Registry Number" is_a: CHEBI:50394 relationship: has_part CHEBI:52428 [Term] id: CHEBI:32062 name: propicillin potassium def: "An organic potassium salt that has formula C18H21N2O5S.K." [] synonym: "Propicillin potassium" EXACT [KEGG COMPOUND:] synonym: "potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "Brocillin" RELATED [KEGG COMPOUND:] synonym: "potassium 6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H21N2O5S.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H21KN2O5S" RELATED FORMULA [ChEBI:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULBKMFLWMIGVOJ-CFXUUZMDSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13110 "KEGG COMPOUND" xref: KEGG COMPOUND:1245-44-9 "CAS Registry Number" xref: Beilstein:5403812 "Beilstein Registry Number" is_a: CHEBI:50394 relationship: has_part CHEBI:52435 [Term] id: CHEBI:52695 name: calcium green 1 def: "A xanthene dye-based amide comjugate." [] synonym: "hexapotassium [{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H27Cl2K6N3O16" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H33Cl2N3O16.6K/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54;;;;;;/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58);;;;;;/q;6*+1/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKVJCBQCWSOLQ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Beilstein:8536097 "Beilstein Registry Number" is_a: CHEBI:37929 relationship: has_functional_parent CHEBI:31624 relationship: has_role CHEBI:51217 is_a: CHEBI:50394 relationship: has_part CHEBI:52958 [Term] id: CHEBI:24997 name: lactate salt is_a: CHEBI:24868 [Term] id: CHEBI:34850 name: milrinone lactate def: "A lactate salt that has formula C15H15N3O4." [] synonym: "Milrinone lactate" EXACT [KEGG COMPOUND:] synonym: "Primacor" RELATED BRAND_NAME [DrugBank:] synonym: "C15H15N3O4" RELATED FORMULA [ChEBI:] synonym: "C12H9N3O.C3H6O3" RELATED FORMULA [ChEBI:] synonym: "[H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)" RELATED InChI [ChEBI:] synonym: "InChIKey=VWUPWEAFIOQCGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13595 "KEGG COMPOUND" xref: KEGG DRUG:D02085 "KEGG DRUG" xref: ChemIDplus:100286-97-3 "CAS Registry Number" xref: DrugBank:DB00235 "DrugBank" is_a: CHEBI:24997 [Term] id: CHEBI:50562 name: tartrate def: "A salt of the organic compound tartaric acid." [] synonym: "tartrates" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:50386 name: cysteamine bitartrate def: "A tartrate that has formula C4H6O6.C2H7NS." [] synonym: "2-aminoethanethiol dihydrogen 2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mercaptoethylamine bitartrate" RELATED [ChemIDplus:] synonym: "Cystagon" RELATED BRAND_NAME [ChemIDplus:] synonym: "Mercamine bitartrate" RELATED [ChemIDplus:] synonym: "C4H6O6.C2H7NS" RELATED FORMULA [ChemIDplus:] synonym: "C6H13NO6S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NSKJTUFFDRENDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5166290 "Beilstein Registry Number" xref: ChemIDplus:27761-19-9 "CAS Registry Number" is_a: CHEBI:29256 relationship: has_part CHEBI:15193 is_a: CHEBI:50562 [Term] id: CHEBI:6795 name: metaraminol bitartrate def: "A tartrate that has formula C9H13NO2.C4H6O6." [] synonym: "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol dihydrogen (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO2.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[C@H](N)[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VENXSELNXQXCNT-IJYXXVHRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:33402-03-8 "CAS Registry Number" xref: DrugBank:DB00610 "DrugBank" xref: ChemIDplus:33402-03-8 "CAS Registry Number" xref: KEGG DRUG:D01019 "KEGG DRUG" is_a: CHEBI:50562 [Term] id: CHEBI:51157 name: brimonidine tartrate def: "A tartrate that has formula C15H16BrN5O6." [] synonym: "Brominide tartrate" RELATED [ChemIDplus:] synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline D-tartrate (1:1)" RELATED [ChemIDplus:] synonym: "Alphagan P" RELATED BRAND_NAME [ChemIDplus:] synonym: "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine (2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16BrN5O6" RELATED FORMULA [ChEBI:] synonym: "C11H10BrN5.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].O[C@@H]([C@H](O)C([O-])=O)C([O-])=O.Brc1c(NC2=NCCN2)ccc2nccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZHBYNSSDLTCRG-WUUYCOTASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79570-19-7 "CAS Registry Number" xref: KEGG DRUG:D02076 "KEGG DRUG" xref: DrugBank:DB00484 "DrugBank" xref: Beilstein:8885103 "Beilstein Registry Number" is_a: CHEBI:50562 relationship: has_part CHEBI:3175 [Term] id: CHEBI:5780 name: hydrocodone bitartrate def: "A tartrate that has formula (C18H21NO3)2.(C4H6O6)2.5H2O." [] synonym: "Dihydrocodeinone bitartrate 2.5 hydrate" RELATED [ChemIDplus:] synonym: "Hydrocodone bitartrate hydrate" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one tartrate(1:1) hydrate (2:5)" RELATED [ChemIDplus:] synonym: "Dihydrocodeinone bitartrate hydrate" RELATED [ChemIDplus:] synonym: "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one (2R,3R)-2,3-dihydroxybutanedioic acid pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(C18H21NO3)2.(C4H6O6)2.5H2O" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].[H+].O.O.O.O.O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMBRWJAVUIITGV-LNNMZZBZSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3889102 "Beilstein Registry Number" xref: DrugBank:DB00956 "DrugBank" xref: KEGG DRUG:D03725 "KEGG DRUG" xref: ChemIDplus:34195-34-1 "CAS Registry Number" is_a: CHEBI:50562 relationship: has_part CHEBI:5779 [Term] id: CHEBI:32245 name: tolterodine tartrate def: "A tartrate that has formula C22H31NO.C4H6O6." [] synonym: "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol (2R,3R)-2,3-dihydroxybutanedioic acid hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)(salt)" RELATED [ChemIDplus:] synonym: "(+)-(R)-2-(I-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol L-tartrate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "C22H31NO.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "C26H37NO7" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].OC(=O)[C@@H]([O-])[C@H]([O-])C(O)=O.CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/p+2/t20-;1-,2-/m10/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVWTZIIVXMNVTB-QKSQPQDESA-P" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01036 "DrugBank" xref: KEGG DRUG:D01148 "KEGG DRUG" xref: ChemIDplus:124937-52-6 "CAS Registry Number" xref: Beilstein:8601255 "Beilstein Registry Number" is_a: CHEBI:50562 relationship: has_part CHEBI:9622 [Term] id: CHEBI:32296 name: vinorelbine L-tartrate synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m011/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CILBMBUYJCWATM-IJDPFCGHSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50562 relationship: has_part CHEBI:480999 relationship: has_role CHEBI:35610 [Term] id: CHEBI:53750 name: vinorelbine D-tartrate def: "The D-(-)-tartrate salt of vinorelbine." [] synonym: "Vinorelbine Tartrate" RELATED [DrugBank:] synonym: "Vinorelbine Bitartrate" RELATED [DrugBank:] synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate (2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinorelbine Ditartarate" RELATED [DrugBank:] synonym: "Vinorelbine Ditartrate" RELATED [DrugBank:] synonym: "C53H66N4O20" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m000/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CILBMBUYJCWATM-HGBQGYOLSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:9183997 "Beilstein Registry Number" xref: DrugBank:DB00361 "DrugBank" is_a: CHEBI:50562 relationship: has_part CHEBI:480999 relationship: has_role CHEBI:35610 [Term] id: CHEBI:10126 name: zolpidem tartrate def: "The hemitartrate salt of zolpidem." [] synonym: "N,N,6-Trimethyl-2-p-tolylimidazo(1,2-a)pyridine-3-acetamide L-(+)-tartrate (2:1)" RELATED [ChemIDplus:] synonym: "Zolpidem hemitartrate" RELATED [ChemIDplus:] synonym: "bis{N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide} (2R,3R)-2,3-dihydroxysuccinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Zolpidem L-(+)-hemitartrate" RELATED [ChemIDplus:] synonym: "2C19H21N3O.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "C42H48N6O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXRDAMSNTXUHFX-CEAXSRTFSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:99294-93-6 "CAS Registry Number" xref: KEGG DRUG:99294-93-6 "CAS Registry Number" xref: Beilstein:10317975 "Beilstein Registry Number" xref: KEGG DRUG:D00706 "KEGG DRUG" xref: DrugBank:DB00425 "DrugBank" is_a: CHEBI:50562 relationship: has_part CHEBI:10125 [Term] id: CHEBI:55326 name: pentolinium tartrate def: "The bitartrate salt of pentolinium." [] synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis[(2R,3R)-3-carboxy-2,3-dihydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentolinium bitartrate" RELATED [ChemIDplus:] synonym: "Tartrato de pentolonio" RELATED [ChemIDplus:] synonym: "Tensilest" RELATED [ChemIDplus:] synonym: "Pentolinium ditartrate" RELATED [ChemIDplus:] synonym: "Pentolonii tartras" RELATED [ChemIDplus:] synonym: "pentolineum tartrate" RELATED [ChEBI:] synonym: "Pendine" RELATED [ChemIDplus:] synonym: "Pentalinium tartrate" RELATED [ChemIDplus:] synonym: "Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate)" RELATED [ChemIDplus:] synonym: "Pentapyrrolidium bitartrate" RELATED [ChemIDplus:] synonym: "Pentolonium tartrate" RELATED [ChemIDplus:] synonym: "Recuryl" RELATED [ChemIDplus:] synonym: "Tartrate de pentolonium" RELATED [ChemIDplus:] synonym: "C23H42N2O12" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMKTIKKPMTUQH-WBPXWQEISA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01090 "DrugBank" xref: Beilstein:5216205 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: ChemIDplus:52-62-0 "CAS Registry Number" is_a: CHEBI:50562 relationship: has_part CHEBI:347401 relationship: has_role CHEBI:35674 [Term] id: CHEBI:3243 name: butorphanol D-tartrate alt_id: CHEBI:176963 def: "The (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain." [] synonym: "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol D-(-)-tartrate" RELATED [ChemIDplus:] synonym: "17-(cyclobutylmethyl)morphinan-3,14-diyl [S-(R*,R*)]-2,3-dihydroxysuccinate" RELATED [ChemIDplus:] synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan D-(-)-tartrate" RELATED [ChEBI:] synonym: "butorphanol (S,S)-tartrate" RELATED [ChEBI:] synonym: "butorphanol D-tartrate" EXACT [ChEBI:] synonym: "butorphanol (-)-tartrate" RELATED [ChEBI:] synonym: "17-(cyclobutylmethyl)morphinan-3,14-diol (2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H35NO8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMTYREVWZXJPLF-AFHUBHILSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:58786-99-5 "CAS Registry Number" xref: KEGG DRUG:D00837 "KEGG DRUG" xref: ChemIDplus:58786-99-5 "CAS Registry Number" xref: Beilstein:5234837 "Beilstein Registry Number" xref: DrugBank:DB00611 "DrugBank" is_a: CHEBI:25418 relationship: has_part CHEBI:3242 relationship: has_role CHEBI:59282 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 is_a: CHEBI:50562 [Term] id: CHEBI:59757 name: dihydroergotamine tartrate def: "The L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension." [] synonym: "Bis[(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman] (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroergotamine (R,R)-tartrate" RELATED [ChEBI:] synonym: "9,10-dihydroergotamine tartrate" RELATED [ChemIDplus:] synonym: "dihydroergotamine L-tartrate" RELATED [ChEBI:] synonym: "9,10-dihydroergotamine (R,R)-tartrate" RELATED [ChEBI:] synonym: "9,10-dihydroergotamine L-tartrate" RELATED [ChEBI:] synonym: "bis(5'alpha-benzyl-9,10alpha-dihydro-12'-hydroxy-2'-methylergotaman-3',6',18-trione) (R-(R*,R*))-tartrate" RELATED [ChemIDplus:] synonym: "C70H80N10O16" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(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;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYYQJUDESMECLY-QCMZQTNXSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:5989-77-5 "CAS Registry Number" xref: ChemIDplus:5989-77-5 "CAS Registry Number" xref: Beilstein:10757774 "Beilstein Registry Number" xref: KEGG DRUG:D07838 "KEGG DRUG" is_a: CHEBI:50562 relationship: has_part CHEBI:4562 relationship: has_role CHEBI:35941 relationship: has_role CHEBI:35481 relationship: has_role CHEBI:50514 [Term] id: CHEBI:50744 name: citrate salt def: "A salt of citric acid." [] synonym: "citrate salts" RELATED [ChEBI:] synonym: "citrates" RELATED [ChEBI:] synonym: "citrate" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:9397 name: tamoxifen citrate def: "A citrate salt that has formula C26H29NO.C6H8O7." [] synonym: "Nolvadex" RELATED BRAND_NAME [DrugBank:] synonym: "Tamoxene" RELATED BRAND_NAME [ChEBI:] synonym: "(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)" RELATED [ChemIDplus:] synonym: "Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)" RELATED [ChemIDplus:] synonym: "Tamoxin" RELATED BRAND_NAME [ChEBI:] synonym: "trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate" RELATED [ChemIDplus:] synonym: "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tamox" RELATED BRAND_NAME [ChEBI:] synonym: "Kessar" RELATED BRAND_NAME [DrugBank:] synonym: "Tamoxan" RELATED BRAND_NAME [ChEBI:] synonym: "C26H29NO.C6H8O7" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29NO.C6H8O7/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)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQZYTYWMLGAPFJ-OQKDUQJOSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:5723042 "Beilstein Registry Number" xref: ChemIDplus:54965-24-1 "CAS Registry Number" xref: DrugBank:DB00675 "DrugBank" xref: KEGG DRUG:D00966 "KEGG DRUG" is_a: CHEBI:50744 relationship: has_part CHEBI:41774 [Term] id: CHEBI:50190 name: deptropine citrate def: "A citrate salt that has formula C29H35NO8." [] synonym: "Deptrin" RELATED [ChemIDplus:] synonym: "Brontina" RELATED [ChemIDplus:] synonym: "Dibenzheptropine citrate" RELATED [ChemIDplus:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H35NO8" RELATED FORMULA [ChEBI:] synonym: "C23H27NO.C6H8O7" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27NO.C6H8O7/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,18-20,23H,10-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=CHQGYMXXKZPWOI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4106261 "Beilstein Registry Number" xref: ChemIDplus:2169-75-7 "CAS Registry Number" is_a: CHEBI:50744 relationship: has_part CHEBI:50189 [Term] id: CHEBI:3753 name: clomiphene citrate def: "A citrate salt that has formula C26H28ClNO.C6H8O7." [] synonym: "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Clomiphene dihydrogen citrate" RELATED [ChemIDplus:] synonym: "Clomifene citrate" RELATED [KEGG DRUG:] synonym: "C26H28ClNO.C6H8O7" RELATED FORMULA [KEGG DRUG:] synonym: "C32H36ClNO8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYTMYKVIJXPNBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00882 "DrugBank" xref: Beilstein:5223439 "Beilstein Registry Number" xref: ChemIDplus:50-41-9 "CAS Registry Number" xref: KEGG DRUG:50-41-9 "CAS Registry Number" xref: KEGG DRUG:D00962 "KEGG DRUG" is_a: CHEBI:50744 relationship: has_role CHEBI:50751 relationship: has_part CHEBI:3752 [Term] id: CHEBI:53785 name: alverine citrate synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHCACJBKCOBTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50744 relationship: has_part CHEBI:518413 relationship: has_role CHEBI:48873 relationship: has_role CHEBI:53784 is_a: CHEBI:46850 [Term] id: CHEBI:58987 name: sildenafil citrate def: "The citrate salt of sildenafil." [] synonym: "5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate" RELATED [ChemIDplus:] synonym: "C28H38N6O11S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=DEIYFTQMQPDXOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02229 "KEGG DRUG" xref: Beilstein:9892846 "Beilstein Registry Number" xref: KEGG DRUG:171599-83-0 "CAS Registry Number" xref: ChemIDplus:171599-83-0 "CAS Registry Number" xref: DrugBank:DB00203 "DrugBank" is_a: CHEBI:50744 relationship: has_part CHEBI:9139 relationship: has_role CHEBI:50218 relationship: has_role CHEBI:35620 [Term] id: CHEBI:31602 name: fentanyl citrate alt_id: CHEBI:130072 def: "The citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mu-opioid receptor agonist, it is a potent opioid analgesic used in the management of labour pain, postoperative pain, and chronic intractable cancer pain. It is also widely used as the analgesic component of balanced anaesthesia." [] synonym: "N-(1-phenethyl-4-piperidyl)propionanilide dihydrogen citrate" RELATED [ChemIDplus:] synonym: "N-(1-phenethyl-4-piperidyl)propionanilide citrate" RELATED [ChemIDplus:] synonym: "N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide citrate" RELATED [ChEBI:] synonym: "fentanyl monocitrate" RELATED [ChEBI:] synonym: "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(1-phenethyl-4-piperidinyl)propionanilide dihydrogen citrate" RELATED [ChemIDplus:] synonym: "N-phenyl-N-[1-(2-phenylethyl)-4-piperidyl]propanamide citrate" RELATED [ChEBI:] synonym: "fentanyl dihydrogen citrate" RELATED [ChemIDplus:] synonym: "phentanyl citrate" RELATED [ChemIDplus:] synonym: "C28H36N2O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLVTNPOHDFFCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00813 "DrugBank" xref: Reaxys:4121500 "Reaxys Registry Number" xref: KEGG DRUG:D01399 "KEGG DRUG" xref: KEGG DRUG:990-73-8 "CAS Registry Number" xref: ChemIDplus:990-73-8 "CAS Registry Number" xref: ChEMBL:11448232 "PubMed citation" xref: ChEMBL:6481762 "PubMed citation" is_a: CHEBI:50744 relationship: has_part CHEBI:119915 relationship: has_role CHEBI:55322 relationship: has_role CHEBI:35482 [Term] id: CHEBI:7790 name: orphenadrine citrate def: "A citrate salt which comprises equimolar amounts of orphenadrine and citric acid." [] synonym: "N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate" RELATED [ChemIDplus:] synonym: "Norflex" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Banflex" RELATED BRAND_NAME [ChEBI:] synonym: "X-Otag" RELATED BRAND_NAME [ChEBI:] synonym: "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "orphenadrine dihydrogen citrate" RELATED [ChemIDplus:] synonym: "(+-)-N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate" RELATED [ChemIDplus:] synonym: "Flexon" RELATED BRAND_NAME [ChEBI:] synonym: "C24H31NO8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(c1ccccc1)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=MMMNTDFSPSQXJP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01173 "DrugBank" xref: Reaxys:4097848 "Reaxys Registry Number" xref: KEGG DRUG:4682-36-4 "CAS Registry Number" xref: ChemIDplus:4682-36-4 "CAS Registry Number" xref: KEGG DRUG:D00774 "KEGG DRUG" is_a: CHEBI:50744 relationship: has_part CHEBI:7789 relationship: has_role CHEBI:60797 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50370 relationship: has_role CHEBI:51371 relationship: has_role CHEBI:48876 [Term] id: CHEBI:50921 name: fumarate salt def: "An organic salt derived from fumaric acid." [] is_a: CHEBI:24868 [Term] id: CHEBI:8708 name: quetiapine fumarate def: "A fumarate salt that has formula (C21H25N3O2S)2.C4H4O4." [] synonym: "bis{2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol} (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Seroquel" RELATED BRAND_NAME [DrugBank:] synonym: "2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)" RELATED [ChemIDplus:] synonym: "(C21H25N3O2S)2.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTHJULTYCAQOIJ-WXXKFALUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111974-72-2 "CAS Registry Number" xref: KEGG DRUG:D00458 "KEGG DRUG" xref: DrugBank:DB01224 "DrugBank" relationship: has_part CHEBI:8707 is_a: CHEBI:50921 [Term] id: CHEBI:3128 name: bisoprolol fumarate def: "A fumarate salt that has formula (C18H31NO4)2.C4H4O4." [] synonym: "bis{1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol} (2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)" RELATED [ChemIDplus:] synonym: "(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate" RELATED [ChemIDplus:] synonym: "(C18H31NO4)2.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=VMDFASMUILANOL-WXXKFALUSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104344-23-2 "CAS Registry Number" xref: Beilstein:6049645 "Beilstein Registry Number" xref: DrugBank:DB00612 "DrugBank" xref: KEGG DRUG:D00634 "KEGG DRUG" is_a: CHEBI:50921 relationship: has_part CHEBI:3127 [Term] id: CHEBI:53777 name: aliskiren fumarate def: "The hemifumarate salt of aliskiren." [] synonym: "bis{(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide} (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aliskiren hemifumarate" RELATED [ChemIDplus:] synonym: "C64H110N6O16" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLRSDBSKUSSCGU-KRQUFFFQSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:173334-58-2 "CAS Registry Number" xref: DrugBank:DB01258 "DrugBank" xref: ChemIDplus:173334-58-2 "CAS Registry Number" xref: Beilstein:8750478 "Beilstein Registry Number" xref: KEGG DRUG:D06412 "KEGG DRUG" is_a: CHEBI:50921 relationship: has_part CHEBI:601027 relationship: has_role CHEBI:35674 [Term] id: CHEBI:3739 name: clemastine fumarate def: "The fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions." [] synonym: "(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine fumarate (1:1)" RELATED [ChemIDplus:] synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidinium (2E)-3-carboxyprop-2-enoate" RELATED [IUPAC:] synonym: "clemastine hydrogen fumarate" RELATED [ChemIDplus:] synonym: "C25H30ClNO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMGQWSIVQFOFOQ-YKVZVUFRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00666 "KEGG DRUG" xref: DrugBank:DB00283 "DrugBank" xref: Beilstein:6472482 "Beilstein Registry Number" xref: ChemIDplus:14976-57-9 "CAS Registry Number" xref: KEGG DRUG:14976-57-9 "CAS Registry Number" is_a: CHEBI:50921 relationship: has_part CHEBI:3738 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 relationship: has_role CHEBI:59683 [Term] id: CHEBI:59865 name: emedastine difumarate def: "The fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis." [] synonym: "emedastine fumarate" RELATED INN [ChEBI:] synonym: "1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate" RELATED [ChemIDplus:] synonym: "1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole bis[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-ethoxyethyl)-2-(4-methylhexahydro-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)" RELATED [ChemIDplus:] synonym: "1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)" RELATED [ChemIDplus:] synonym: "C25H34N4O9" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=FWLKKPKZQYVAFR-SPIKMXEPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87233-62-3 "CAS Registry Number" xref: DrugBank:DB01084 "DrugBank" xref: KEGG DRUG:D02249 "KEGG DRUG" xref: Beilstein:6049907 "Beilstein Registry Number" is_a: CHEBI:50921 relationship: has_part CHEBI:4779 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:59683 [Term] id: CHEBI:51031 name: organic calcium salt synonym: "organic calcium salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:51030 name: nedocromil calcium def: "An organic calcium salt that has formula C19H15CaNO7." [] synonym: "calcium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-Pyrano(3,2-g)quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-, calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "C19H15CaNO7" RELATED FORMULA [ChEBI:] synonym: "C19H15NO7.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "[Ca++].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO7.Ca/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FGUNXXYEYHFDNX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00716 "DrugBank" xref: KEGG DRUG:D05130 "KEGG DRUG" xref: ChemIDplus:101626-68-0 "CAS Registry Number" is_a: CHEBI:51031 relationship: has_part CHEBI:51029 [Term] id: CHEBI:50686 name: atorvastatin calcium def: "An organic calcium salt that has formula (C33H34FN2O5)2.Ca." [] synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Lipitor" RELATED BRAND_NAME [DrugBank:] synonym: "Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)" RELATED [ChemIDplus:] synonym: "Atorvastan" RELATED BRAND_NAME [DrugBank:] synonym: "Liprimar" RELATED BRAND_NAME [DrugBank:] synonym: "(C33H34FN2O5)2.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "C66H68CaF2N4O10" RELATED FORMULA [ChEBI:] synonym: "[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C33H35FN2O5.Ca/c2*1-21(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;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQCKMBLVYCEXJB-MNSAWQCASA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00887 "KEGG DRUG" xref: ChemIDplus:134523-03-8 "CAS Registry Number" xref: DrugBank:DB01076 "DrugBank" is_a: CHEBI:51031 relationship: has_part CHEBI:50690 [Term] id: CHEBI:2911 name: atorvastatin calcium trihydrate def: "A hydrate that has formula (C33H34FN2O5)2.3H2O.Ca." [] synonym: "Cardyl" RELATED BRAND_NAME [DrugBank:] synonym: "Sortis" RELATED BRAND_NAME [DrugBank:] synonym: "Torvast" RELATED BRAND_NAME [DrugBank:] synonym: "Totalip" RELATED BRAND_NAME [DrugBank:] synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "(C33H34FN2O5)2.3H2O.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "C66H74CaF2N4O13" RELATED FORMULA [ChEBI:] synonym: "O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(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;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZPNDRIDUBNMH-NIJVSVLQSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02258 "KEGG DRUG" xref: KEGG DRUG:344423-98-9 "CAS Registry Number" xref: DrugBank:DB01076 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:50686 [Term] id: CHEBI:51042 name: acamprosate calcium def: "An organic calcium salt that has formula (C5H10NO4S)2.Ca." [] synonym: "1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "Calcium 3-(acetylamino)propane-1-sulfonate" RELATED [ChemIDplus:] synonym: "calcium bis(3-acetamidopropane-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H10NO4S)2.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "C10H20CaN2O8S2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].CC(=O)NCCCS([O-])(=O)=O.CC(=O)NCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUVGWDNTAWHSKI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Patent:DE3019350 "Patent" xref: ChemIDplus:77337-73-6 "CAS Registry Number" xref: DrugBank:DB00659 "DrugBank" xref: Patent:US4355043 "Patent" xref: KEGG DRUG:D02780 "KEGG DRUG" is_a: CHEBI:51031 relationship: has_part CHEBI:51128 [Term] id: CHEBI:60579 name: calcium oxalate def: "The calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones)." [] synonym: "calcium oxalate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2CaO4" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[O-]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXDMQSPYEZFLGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:563-72-4 "CAS Registry Number" xref: Reaxys:3915709 "Reaxys Registry Number" is_a: CHEBI:51031 relationship: has_part CHEBI:30623 [Term] id: CHEBI:51069 name: organic halide salt synonym: "organic halide salts" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:52165 name: organic perchlorate salt is_a: CHEBI:51069 [Term] id: CHEBI:51829 name: ATTO 635-2 def: "An organic perchlorate salt that has formula C28H35ClN2O6." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 635 free acid" RELATED [ChEBI:] synonym: "C28H35ClN2O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H34N2O2.ClHO4/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5;2-1(3,4)5/h10-11,13-17H,8-9,12H2,1-7H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=KIDFITUZQAFBTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52801 [Term] id: CHEBI:51830 name: ATTO 635-3 def: "A pyrrolidinone that has formula C32H38ClN3O8." [] synonym: "ATTO 635 NHS-ester" RELATED [ChEBI:] synonym: "9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H38ClN3O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H38N3O4.ClHO4/c1-20-19-31(2,3)34(14-8-9-30(38)39-35-28(36)12-13-29(35)37)27-18-26-22(16-24(20)27)15-21-10-11-23(33(6)7)17-25(21)32(26,4)5;2-1(3,4)5/h10-11,15-19H,8-9,12-14H2,1-7H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZOJKHWYZZHQDJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51829 [Term] id: CHEBI:51831 name: ATTO 635-4 def: "A dicarboximide that has formula C34H41ClN4O7." [] synonym: "ATTO 635 maleimide" RELATED [ChEBI:] synonym: "9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H41ClN4O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H40N4O3.ClHO4/c1-22-21-33(2,3)38(15-8-9-30(39)35-14-16-37-31(40)12-13-32(37)41)29-20-28-24(18-26(22)29)17-23-10-11-25(36(6)7)19-27(23)34(28,4)5;2-1(3,4)5/h10-13,17-21H,8-9,14-16H2,1-7H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYXUSAGGPTLMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51829 [Term] id: CHEBI:51832 name: ATTO 635-7 def: "A thiabicycloalkane that has formula C43H61ClN6O7S." [] synonym: "9-(dimethylamino)-2,2,4,11,11-pentamethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 635 biotin derivative" RELATED [ChEBI:] synonym: "C43H61ClN6O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H60N6O3S.ClHO4/c1-28-26-42(2,3)49(36-25-34-30(23-32(28)36)22-29-17-18-31(48(6)7)24-33(29)43(34,4)5)21-13-16-39(51)45-20-12-8-11-19-44-38(50)15-10-9-14-37-40-35(27-53-37)46-41(52)47-40;2-1(3,4)5/h17-18,22-26,35,37,40H,8-16,19-21,27H2,1-7H3,(H3-,44,45,46,47,50,51,52);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=VNVBFUFXPWMSGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51829 [Term] id: CHEBI:51825 name: ATTO 610-2 def: "An organic perchlorate salt that has formula C25H31ClN2O6." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 610 free acid" RELATED [ChEBI:] synonym: "C25H31ClN2O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N2O2.ClHO4/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25;2-1(3,4)5/h9-10,13-16H,5-8,11-12H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=SLQQGEVQWLDVDF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52800 [Term] id: CHEBI:51826 name: ATTO 610-3 def: "A pyrrolidinone that has formula C29H34ClN3O8." [] synonym: "9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 610 succinimidyl ester" RELATED [ChEBI:] synonym: "ATTO 610 NHS-ester" RELATED [ChEBI:] synonym: "C29H34ClN3O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H34N3O4.ClHO4/c1-29(2)23-17-22(30(3)4)10-9-19(23)15-21-16-20-7-5-13-31(25(20)18-24(21)29)14-6-8-28(35)36-32-26(33)11-12-27(32)34;2-1(3,4)5/h9-10,15-18H,5-8,11-14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTARFUQRQOKXLA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51825 [Term] id: CHEBI:51827 name: ATTO 610-4 def: "A dicarboximide that has formula C31H37ClN4O7." [] synonym: "ATTO 610 maleimide" RELATED [ChEBI:] synonym: "9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H37ClN4O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H36N4O3.ClHO4/c1-31(2)25-19-24(33(3)4)10-9-21(25)17-23-18-22-7-5-14-34(27(22)20-26(23)31)15-6-8-28(36)32-13-16-35-29(37)11-12-30(35)38;2-1(3,4)5/h9-12,17-20H,5-8,13-16H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NIZBDUMEZAIMFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51825 [Term] id: CHEBI:51828 name: ATTO 610-7 def: "A thiabicycloalkane that has formula C40H57ClN6O7S." [] synonym: "ATTO 610 biotin derivative" RELATED [ChEBI:] synonym: "9-(dimethylamino)-11,11-dimethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H57ClN6O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H56N6O3S.ClHO4/c1-40(2)31-24-30(45(3)4)17-16-27(31)22-29-23-28-12-10-20-46(34(28)25-32(29)40)21-11-15-37(48)42-19-9-5-8-18-41-36(47)14-7-6-13-35-38-33(26-50-35)43-39(49)44-38;2-1(3,4)5/h16-17,22-25,33,35,38H,5-15,18-21,26H2,1-4H3,(H3-,41,42,43,44,47,48,49);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=NASQJISZQAKPTC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51825 [Term] id: CHEBI:51820 name: ATTO 590 synonym: "ATTO 590 free acid" RELATED [ChEBI:] synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:38164 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 [Term] id: CHEBI:51821 name: ATTO 590 meta-isomer def: "A ATTO 590 that has formula C37H39ClN2O9." [] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 590 free 2,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H38N2O5.ClHO4/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31;2-1(3,4)5/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=PWZJEXGKUHVUFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51820 relationship: has_part CHEBI:52799 [Term] id: CHEBI:51823 name: ATTO 590 para-isomer def: "A ATTO 590 that has formula C37H39ClN2O9." [] synonym: "ATTO 590 free 2,5-dicarboxylic acid" RELATED [ChEBI:] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H36N2O5.ClHO4/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30;2-1(3,4)5/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFILYKQXSGKIU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51820 relationship: has_part CHEBI:52798 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51819 name: ATTO 565 synonym: "ATTO 565 free acid" RELATED [ChEBI:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 relationship: has_role CHEBI:51217 is_a: CHEBI:38164 is_a: CHEBI:52165 [Term] id: CHEBI:51818 name: ATTO 565 para-isomer def: "A ATTO 565 that has formula C31H31ClN2O9." [] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 565 free 2,5-dicarboxylic acid" RELATED [ChEBI:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXZUOWWYKISPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51819 relationship: has_part CHEBI:52797 [Term] id: CHEBI:51816 name: ATTO 565 meta-isomer def: "A ATTO 565 that has formula C31H31ClN2O9." [] synonym: "ATTO 565 free 2,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=WPKCJVLZWQTZOT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51819 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52796 [Term] id: CHEBI:51787 name: ATTO 465-2 def: "An aminoacridine that has formula C17H18ClN3O6." [] synonym: "3,6-diamino-10-(3-carboxypropyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 465 free acid" RELATED [ChEBI:] synonym: "C17H18ClN3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N3O2.ClHO4/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22;2-1(3,4)5/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=GNBRXTLWLALPKK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:51803 is_a: CHEBI:52165 relationship: has_part CHEBI:52792 [Term] id: CHEBI:51789 name: ATTO 465-3 def: "A pyrrolidinone that has formula C21H21ClN4O8." [] synonym: "ATTO 465 succinimidyl ester" RELATED [ChEBI:] synonym: "3,6-diamino-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 465 NHS-ester" RELATED [ChEBI:] synonym: "C21H21ClN4O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20N4O4.ClHO4/c22-15-5-3-13-10-14-4-6-16(23)12-18(14)24(17(13)11-15)9-1-2-21(28)29-25-19(26)7-8-20(25)27;2-1(3,4)5/h3-6,10-12H,1-2,7-9H2,(H3,22,23);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=CPFRVHUKGXRWIX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51787 [Term] id: CHEBI:51794 name: ATTO 465-4 def: "A dicarboximide that has formula C23H24ClN5O7." [] synonym: "ATTO 465 maleimide" RELATED [ChEBI:] synonym: "3,6-diamino-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H24ClN5O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H23N5O3.ClHO4/c24-17-5-3-15-12-16-4-6-18(25)14-20(16)27(19(15)13-17)10-1-2-21(29)26-9-11-28-22(30)7-8-23(28)31;2-1(3,4)5/h3-8,12-14H,1-2,9-11H2,(H4,24,25,26,29);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=OORWFOZQFZBUPU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51787 [Term] id: CHEBI:51800 name: ATTO 465-7 def: "A thiabicycloalkane that has formula C32H44ClN7O7S." [] synonym: "3,6-diamino-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 465 biotin derivative" RELATED [ChEBI:] synonym: "C32H44ClN7O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H43N7O3S.ClHO4/c33-23-12-10-21-17-22-11-13-24(34)19-27(22)39(26(21)18-23)16-6-9-30(41)36-15-5-1-4-14-35-29(40)8-3-2-7-28-31-25(20-43-28)37-32(42)38-31;2-1(3,4)5/h10-13,17-19,25,28,31H,1-9,14-16,20H2,(H7,33,34,35,36,37,38,40,41,42);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=GXUJJJQIZZVGTJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51787 [Term] id: CHEBI:51801 name: ATTO 495-2 def: "A monocarboxylic acid that has formula C21H26ClN3O6." [] synonym: "10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 495 free acid" RELATED [ChEBI:] synonym: "C21H26ClN3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N3O2.ClHO4/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26;2-1(3,4)5/h7-10,12-14H,5-6,11H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=KCYUESOHZRSRGP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:51787 relationship: has_part CHEBI:52793 [Term] id: CHEBI:51806 name: ATTO 495-3 def: "A pyrrolidinone that has formula C25H29ClN4O8." [] synonym: "ATTO 495 succinimidyl ester" RELATED [ChEBI:] synonym: "ATTO 495 NHS-ester" RELATED [ChEBI:] synonym: "3,6-bis(dimethylamino)-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H29ClN4O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H29N4O4.ClHO4/c1-26(2)19-9-7-17-14-18-8-10-20(27(3)4)16-22(18)28(21(17)15-19)13-5-6-25(32)33-29-23(30)11-12-24(29)31;2-1(3,4)5/h7-10,14-16H,5-6,11-13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNYOHCMTHAQIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51801 [Term] id: CHEBI:51809 name: ATTO 495-4 def: "A dicarboximide that has formula C27H32ClN5O7." [] synonym: "ATTO 495 maleimide" RELATED [ChEBI:] synonym: "3,6-bis(dimethylamino)-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H32ClN5O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H31N5O3.ClHO4/c1-29(2)21-9-7-19-16-20-8-10-22(30(3)4)18-24(20)31(23(19)17-21)14-5-6-25(33)28-13-15-32-26(34)11-12-27(32)35;2-1(3,4)5/h7-12,16-18H,5-6,13-15H2,1-4H3;(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=IEQSJFQKROSLEM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51801 [Term] id: CHEBI:51810 name: ATTO 495-7 def: "A thiabicycloalkane that has formula C36H52ClN7O7S." [] synonym: "ATTO 495 biotin derivative" RELATED [ChEBI:] synonym: "3,6-bis(dimethylamino)-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H52ClN7O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H51N7O3S.ClHO4/c1-41(2)27-16-14-25-21-26-15-17-28(42(3)4)23-31(26)43(30(25)22-27)20-10-13-34(45)38-19-9-5-8-18-37-33(44)12-7-6-11-32-35-29(24-47-32)39-36(46)40-35;2-1(3,4)5/h14-17,21-23,29,32,35H,5-13,18-20,24H2,1-4H3,(H3-,37,38,39,40,44,45,46);(H,2,3,4,5)" RELATED InChI [ChEBI:] synonym: "InChIKey=UTEWPWZMKOOWCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51801 [Term] id: CHEBI:51812 name: ATTO 520-2 def: "An organic perchlorate salt that has formula C22H27ClN2O7." [] synonym: "ATTO 520 free acid" RELATED [ChEBI:] synonym: "N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H27ClN2O7" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19-;" RELATED InChI [ChEBI:] synonym: "InChIKey=YWLGQYDVSLBBTP-BMGIYVBOSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 is_a: CHEBI:52165 relationship: has_part CHEBI:52795 [Term] id: CHEBI:51813 name: ATTO 520-3 def: "A pyrrolidinone that has formula C26H30ClN3O9." [] synonym: "ATTO 520 NHS-ester" RELATED [ChEBI:] synonym: "ATTO 520 succinimidyl ester" RELATED [ChEBI:] synonym: "N-[9-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H30ClN3O9" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H29N3O5.ClHO4/c1-5-27-20-13-22-18(11-15(20)3)17(7-10-26(32)34-29-24(30)8-9-25(29)31)19-12-16(4)21(28-6-2)14-23(19)33-22;2-1(3,4)5/h11-14,27H,5-10H2,1-4H3;(H,2,3,4,5)/b28-21-;" RELATED InChI [ChEBI:] synonym: "InChIKey=HVCUIKJJDQLPQR-AYYDQZPKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:51812 [Term] id: CHEBI:51814 name: ATTO 520-4 def: "A dicarboximide that has formula C28H32ClN4O8." [] synonym: "N-[9-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-3-oxopropyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 520 maleimide" RELATED [ChEBI:] synonym: "C28H32ClN4O8" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H32N4O4.ClHO4/c1-5-29-22-15-24-20(13-17(22)3)19(21-14-18(4)23(30-6-2)16-25(21)36-24)7-8-26(33)31-11-12-32-27(34)9-10-28(32)35;2-1(3,4)5/h9-10,13-16,29H,5-8,11-12H2,1-4H3,(H,31,33);(H,2,3,4,5)/b30-23-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DGEQWOHLXNEPEL-KZJPCHATSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:51812 [Term] id: CHEBI:51815 name: ATTO 520-7 def: "A thiabicycloalkane that has formula C37H53ClN6O8S." [] synonym: "N-[6-(ethylamino)-2,7-dimethyl-9-{3-oxo-3-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]propyl}-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 520 biotin derivative" RELATED [ChEBI:] synonym: "C37H53ClN6O8S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H52N6O4S.ClHO4/c1-5-38-28-20-31-26(18-23(28)3)25(27-19-24(4)29(39-6-2)21-32(27)47-31)14-15-35(45)41-17-11-7-10-16-40-34(44)13-9-8-12-33-36-30(22-48-33)42-37(46)43-36;2-1(3,4)5/h18-21,30,33,36,38H,5-17,22H2,1-4H3,(H,40,44)(H,41,45)(H2,42,43,46);(H,2,3,4,5)/b39-29-;" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYRRKMPTKPPHX-QITHAKLPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 relationship: has_functional_parent CHEBI:51812 [Term] id: CHEBI:51943 name: cresyl violet perchlorate def: "An organic perchlorate salt that has formula C16H11N3O.HClO4." [] synonym: "5,9-diaminobenzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzo(a)phenoxazin-7-ium, 5,9-diamino-, perchlorate (1:1)" RELATED [ChemIDplus:] synonym: "C16H11N3O.HClO4" RELATED FORMULA [ChEBI:] synonym: "C16H12ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N3O.ClHO4/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;2-1(3,4)5/h1-8H,17-18H2;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFCOMIQECDVVNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41830-80-2 "CAS Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52815 [Term] id: CHEBI:52032 name: diOC18(3) dye def: "A Cy3 dye that has formula C53H85ClN2O6." [] synonym: "Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, perchlorate" RELATED [ChEBI:] synonym: "3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "DiOC18(3)" RELATED [ChEBI:] synonym: "3,3'-dioctadecyloxacarbocyanine perchlorate" RELATED [ChEBI:] synonym: "DiO" RELATED [ChEBI:] synonym: "C53H85ClN2O6" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFZPJHFJZGRWMQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51548 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 is_a: CHEBI:37987 relationship: has_part CHEBI:52819 [Term] id: CHEBI:52029 name: dilC18(3) dye def: "A Cy3 dye that has formula C59H97ClN2O4." [] synonym: "DiI" RELATED [ChEBI:] synonym: "2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "DilC18(3)" RELATED [ChEBI:] synonym: "3H-Indolium, 2-[3-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-1-octadecyl-, perchlorate" RELATED [ChEBI:] synonym: "C59H97ClN2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVXZRNYCRFIEGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37987 relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52818 [Term] id: CHEBI:52027 name: dilC18(5) dye def: "A Cy5 dye that has formula C61H99ClN2O4." [] synonym: "3H-Indolium, 2-(5-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadienyl)-3,3-dimethyl-1-octadecyl-, perchlorate" RELATED [ChEBI:] synonym: "2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "DiD" RELATED [ChEBI:] synonym: "DilC18(5)" RELATED [ChEBI:] synonym: "C61H99ClN2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQSBJPAQPRVNHU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:37989 is_a: CHEBI:52165 relationship: has_part CHEBI:52817 [Term] id: CHEBI:52100 name: LDS 751 dye def: "An organic perchlorate salt that has formula C25H30ClN3O4." [] synonym: "6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinolinium, 6-(dimethylamino)-2-[4-[4-(dimethylamino)phenyl]-1,3-butadienyl]-1-ethyl, perchlorate" RELATED [ChEBI:] synonym: "C25H30ClN3O4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N3.ClHO4/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3;2-1(3,4)5/h7-19H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGBAVQUHSKYMTC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52865 [Term] id: CHEBI:52099 name: exciton def: "An organic perchlorate salt that has formula C21H23ClN2O4S." [] synonym: "Lds-751" RELATED [ChemIDplus:] synonym: "2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Styryl 8 perchlorate" RELATED [ChEBI:] synonym: "C21H23ClN2O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTLKTVVDHEQMM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76433-29-9 "CAS Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52864 [Term] id: CHEBI:52122 name: malachite green isothiocyanate def: "An organic perchlorate salt that has formula C24H24ClN3O4S." [] synonym: "N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24ClN3O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H24N3S.ClHO4/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4;2-1(3,4)5/h5-16H,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDKWQLRWSLILIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:9242877 "Beilstein Registry Number" relationship: has_role CHEBI:51217 is_a: CHEBI:52165 relationship: has_part CHEBI:52870 [Term] id: CHEBI:52164 name: nile blue perchlorate def: "An organic perchlorate salt that has formula C20H20ClN3O5." [] synonym: "Nilblau perchlorate" RELATED [ChEBI:] synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H20N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12H,3-4,21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXAWBBITGJLNFP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53340-16-2 "CAS Registry Number" is_a: CHEBI:52165 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52168 [Term] id: CHEBI:52191 name: oxazine-1 perchlorate def: "An organic perchlorate salt that has formula C20H26ClN3O5." [] synonym: "3,7-bis(diethylamino)phenoxazin-5-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenoxazin-5-ium, 3,7-bis(diethylamino)-, perchlorate (1:1)" RELATED [ChemIDplus:] synonym: "C20H26ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H26N3O.ClHO4/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;2-1(3,4)5/h9-14H,5-8H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKZWDLHLOBYXKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24796-94-9 "CAS Registry Number" is_a: CHEBI:52165 relationship: has_part CHEBI:52186 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52195 name: oxazine-170 def: "An organic perchlorate salt that has formula C22H24ClN3O5." [] synonym: "Benzo(a)phenoxazin-7-ium, 5,9-bis(ethylamino)-10-methyl-,perchlorate (1:1)" RELATED [ChemIDplus:] synonym: "Oxazine 170 perchlorate" RELATED [ChEBI:] synonym: "5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H24N3O.ClHO4/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21;2-1(3,4)5/h7-13,23H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHTWDWCFRFTBRB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:62669-60-7 "CAS Registry Number" is_a: CHEBI:52165 is_a: CHEBI:38163 relationship: has_part CHEBI:52878 [Term] id: CHEBI:52311 name: rhodamine 700 perchlorate def: "An organic perchlorate salt that has formula C26H26ClF3N2O5." [] synonym: "LD700 perchlorate" RELATED [ChEBI:] synonym: "2,3,6,7,12,13,16,17-octahydro-9-(trifluoromethyl)-1H,5H, 11H,15H,-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-4-ium perchlorate" RELATED [ChEBI:] synonym: "rhodamin 700 perchlorate" RELATED [ChEBI:] synonym: "9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H26ClF3N2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26F3N2O.ClHO4/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTNRBNPBWAFIKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5419113 "Beilstein Registry Number" xref: ChemIDplus:63561-42-2 "CAS Registry Number" is_a: CHEBI:52165 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52312 [Term] id: CHEBI:51347 name: benzathine(2+) salt synonym: "benzathine salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:51345 [Term] id: CHEBI:51343 name: ampicillin benzathine def: "A benzathine(2+) salt that has formula C48H58N8O8S2." [] synonym: "ampicillin N,N'-dibenzylethylenediamine salt" RELATED [ChemIDplus:] synonym: "benzathine ampicillin" RELATED [ChemIDplus:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H58N8O8S2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C16H19N3O4S.C16H20N2/c2*1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);1-10,17-18H,11-14H2/t2*9-,10-,11+,14-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKWJSNGCNASTF-PHGYPNQBSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33276-75-4 "CAS Registry Number" is_a: CHEBI:51347 relationship: has_part CHEBI:50658 [Term] id: CHEBI:51351 name: cloxacillin benzathine def: "A benzathine(2+) salt that has formula C54H56Cl2N8O10S2." [] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "benzathine cloxacillin" RELATED [ChemIDplus:] synonym: "C54H56Cl2N8O10S2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C19H18ClN3O5S.C16H20N2/c2*1-8-11(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;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COCFKSXGORCFOW-VZHMHXRYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23736-58-5 "CAS Registry Number" is_a: CHEBI:51347 relationship: has_part CHEBI:51350 [Term] id: CHEBI:51352 name: benzylpenicillin benzathine def: "A benzathine(2+) salt that has formula C48H56N6O8S2." [] synonym: "benzathine benzylpenicilline" RELATED INN [ChemIDplus:] synonym: "benzylpenicillin dibenzylethylenediamine salt" RELATED [ChemIDplus:] synonym: "Cepacilina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Penidural" RELATED BRAND_NAME [ChemIDplus:] synonym: "benzathini benzylpenicillinum" RELATED INN [ChemIDplus:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "benzathine benzylpenicillin" RELATED INN [ChemIDplus:] synonym: "Bicillin L-A" RELATED BRAND_NAME [ChemIDplus:] synonym: "Permapen" RELATED BRAND_NAME [ChemIDplus:] synonym: "N,N'-dibenzylethylenediamine bis(benzyl penicillin)" RELATED [ChemIDplus:] synonym: "Lentopenil" RELATED BRAND_NAME [ChemIDplus:] synonym: "benzatina bencilpenicilina" RELATED INN [ChemIDplus:] synonym: "Extencilline" RELATED BRAND_NAME [ChemIDplus:] synonym: "penicillin G salt of N,N'-dibenzylethylenediamine" RELATED [ChemIDplus:] synonym: "Beacillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Tardocillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "penicillin G benzathine" RELATED [ChemIDplus:] synonym: "penicillin G benzathine anhydrous" RELATED [ChemIDplus:] synonym: "C48H56N6O8S2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVGLIYRKPOITBQ-ANPZCEIESA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2627491 "Patent" xref: ChemIDplus:1538-09-6 "CAS Registry Number" is_a: CHEBI:51347 relationship: has_part CHEBI:51354 [Term] id: CHEBI:31973 name: phenoxymethylpenicillin benzathine def: "A benzathine(2+) salt that has formula (C16H18N2O5S)2.C16H20N2." [] synonym: "benzathine penicillin V" RELATED [ChemIDplus:] synonym: "benzathine phenoxymethylpenicillin" RELATED [ChemIDplus:] synonym: "DBED-penicillin V" RELATED [ChemIDplus:] synonym: "benzathine-penicillin V (1:2)" RELATED [ChemIDplus:] synonym: "dibenzylethylenediamine-penicillin V" RELATED [Patent:] synonym: "penicillin V benzathine" RELATED [ChemIDplus:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(C16H18N2O5S)2.C16H20N2" RELATED FORMULA [KEGG DRUG:] synonym: "C48H56N6O10S2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(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;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBTOYUUSUQNIIY-ANPZCEIESA-N" RELATED InChIKey [ChEBI:] xref: Patent:US2820789 "Patent" xref: KEGG DRUG:D02405 "KEGG DRUG" xref: ChemIDplus:5928-84-7 "CAS Registry Number" is_a: CHEBI:51347 relationship: has_part CHEBI:51355 [Term] id: CHEBI:51381 name: succinate salt def: "A salt of succinic acid." [] is_a: CHEBI:24868 [Term] id: CHEBI:6549 name: loxapine succinate def: "A succinate salt that has formula C18H18ClN3O.C4H6O4." [] synonym: "2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine succinate (1:1)" RELATED [ChemIDplus:] synonym: "C18H18ClN3O.C4H6O4" RELATED FORMULA [ChEBI:] synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=YQZBAXDVDZTKEQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27833-64-3 "CAS Registry Number" xref: Beilstein:5845519 "Beilstein Registry Number" xref: KEGG DRUG:D00794 "KEGG DRUG" xref: DrugBank:DB00408 "DrugBank" is_a: CHEBI:51381 relationship: has_part CHEBI:50841 [Term] id: CHEBI:51992 name: tetrabutylammonium salt synonym: "tetrabutylammonium salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:45825 [Term] id: CHEBI:52105 name: organic lithium salt is_a: CHEBI:24868 [Term] id: CHEBI:52104 name: lucifer yellow dye def: "An organic lithium salt that has formula C13H8Li2N4O9S2." [] synonym: "dilithium 6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H8Li2N4O9S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N4O9S2.2Li/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15;;/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLBFLQKQABVKGT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77944-88-8 "CAS Registry Number" is_a: CHEBI:52105 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:40071 relationship: has_part CHEBI:52868 [Term] id: CHEBI:52106 name: lucifer yellow carbohydrazide dye def: "An organic lithium salt that has formula C13H9Li2N5O9S2." [] synonym: "Lucifer Yellow CH" RELATED [ChemIDplus:] synonym: "dilithium 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9Li2N5O9S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11N5O9S2.2Li/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15;;/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKCZJYDUKVMGF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4644601 "Beilstein Registry Number" xref: ChemIDplus:67769-47-5 "CAS Registry Number" is_a: CHEBI:33554 is_a: CHEBI:52105 relationship: has_role CHEBI:51217 [Term] id: CHEBI:59716 name: lithium squarate synonym: "[Li+].[Li+].[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4.2Li/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SOCJEFTZDJUXNO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:52105 is_a: CHEBI:59713 [Term] id: CHEBI:52147 name: clemizole(1+) salt synonym: "clemizole(1+) salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:52146 [Term] id: CHEBI:52139 name: benzylpenicillin clemizole def: "A clemizole(1+) salt that has formula C16H17N2O4S.C19H21ClN3." [] synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "clemizole penicilline" RELATED INN [ChemIDplus:] synonym: "penicillin G clemizole" RELATED [ChEBI:] synonym: "Clemizolpenicillin" RELATED [ChemIDplus:] synonym: "Clemizole penicillin" RELATED [ChemIDplus:] synonym: "clemizole penicillin" RELATED INN [ChemIDplus:] synonym: "clemizolum penicillinum" RELATED INN [ChemIDplus:] synonym: "clemizol-penicilina" RELATED INN [ChemIDplus:] synonym: "C16H17N2O4S.C19H21ClN3" RELATED FORMULA [KEGG DRUG:] synonym: "C35H38ClN5O4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H20ClN3.C16H18N2O4S/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h1-2,5-10H,3-4,11-14H2;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t;11-,12+,14-/m.1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKPMEGXMKPQRTN-CBDIPHIASA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D07712 "KEGG DRUG" xref: Beilstein:3895335 "Beilstein Registry Number" xref: ChemIDplus:6011-39-8 "CAS Registry Number" is_a: CHEBI:52147 relationship: has_part CHEBI:51354 relationship: has_role CHEBI:37955 [Term] id: CHEBI:52150 name: benethamine salt synonym: "benethamine salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:52149 [Term] id: CHEBI:52151 name: benzylpenicillin benethamine def: "A benethamine salt that has formula C31H35N3O4S." [] synonym: "benethamine penicillin" RELATED INN [ChemIDplus:] synonym: "benethaminum penicillinum" RELATED INN [ChemIDplus:] synonym: "penicillin G benethamine" RELATED [ChEBI:] synonym: "N-benzyl-2-phenylethanaminium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benethamine penicillin" RELATED [ChemIDplus:] synonym: "N-benzyl-2-phenylethanaminium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "penicilina-benetamina" RELATED [ChemIDplus:] synonym: "benethamine penicilline" RELATED INN [ChemIDplus:] synonym: "benethamine penicillin G" RELATED [ChEBI:] synonym: "C31H35N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CCc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.C15H17N/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;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAQPGQYDZJZOIN-LQDWTQKMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:751-84-8 "CAS Registry Number" xref: Beilstein:3883298 "Beilstein Registry Number" xref: Patent:GB732559 "Patent" is_a: CHEBI:52150 relationship: has_part CHEBI:51354 [Term] id: CHEBI:52161 name: procaine(1+) salt is_a: CHEBI:24868 relationship: has_part CHEBI:52160 [Term] id: CHEBI:52154 name: benzylpenicillin procaine def: "A procaine(1+) salt that has formula C29H38N4O6S." [] synonym: "hydrogen 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Procaine benzylpenicillinate" RELATED [ChemIDplus:] synonym: "Penicillin procaine (anhydrous)" RELATED [ChemIDplus:] synonym: "Penicillin G procaine" RELATED [ChemIDplus:] synonym: "hydrogen (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)" RELATED [IUPAC:] synonym: "C29H38N4O6S" RELATED FORMULA [ChEBI:] synonym: "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S.C13H20N2O2/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;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHRVRSCEWKLAHX-LQDWTQKMSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:54-35-3 "CAS Registry Number" xref: Patent:US2515898 "Patent" is_a: CHEBI:52161 relationship: has_part CHEBI:51354 [Term] id: CHEBI:52174 name: hydrabamine salt synonym: "hydrabamine salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:52171 [Term] id: CHEBI:52173 name: phenoxymethylpenicillin hydrabamine def: "A hydrabamine salt that has formula C74H100N6O10S2." [] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "penicillin V hydrabamine" RELATED [ChemIDplus:] synonym: "C74H100N6O10S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H64N2.2C16H18N2O5S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;2*1-16(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/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;2*11-,12+,14-/m011/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJXFBPWHGGIUAV-YQUITFMISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6591-72-6 "CAS Registry Number" is_a: CHEBI:52174 relationship: has_part CHEBI:51355 [Term] id: CHEBI:52294 name: thionine acetate def: "An organic salt that has formula C14H13N3O2S." [] synonym: "3,7-diaminophenothiazin-5-ium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioninacetat" RELATED [ChEBI:] synonym: "thionin acetate" RELATED [ChEBI:] synonym: "C14H13N3O2S" RELATED FORMULA [ChEBI:] synonym: "CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWXBIRAFHWASMS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4345073 "Beilstein Registry Number" is_a: CHEBI:24868 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52926 [Term] id: CHEBI:55386 name: acetylide is_a: CHEBI:24868 [Term] id: CHEBI:59230 name: acetate salt is_a: CHEBI:24868 [Term] id: CHEBI:31387 name: cetrorelix acetate def: "The acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast." [] synonym: "N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "cetrorelix acetate" EXACT [KEGG DRUG:] synonym: "C72H96ClN17O16" RELATED FORMULA [ChEBI:] synonym: "CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEFLCOCAHJBEA-ANRVCLKPSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:145672-81-7 "CAS Registry Number" xref: DrugBank:DB00050 "DrugBank" xref: Beilstein:10056468 "Beilstein Registry Number" xref: KEGG DRUG:D01685 "KEGG DRUG" is_a: CHEBI:25676 relationship: has_part CHEBI:59224 relationship: has_role CHEBI:59229 is_a: CHEBI:59230 relationship: has_role CHEBI:35610 [Term] id: CHEBI:59726 name: desmopressin acetate (anhydrous) def: "The anhydrous form of the acetic acid salt of desmopressin. Note that the antidiuretic drug commonly known as desmopressin acetate refers to the trihydrate form." [] synonym: "desmopressin acetate anhydrous" RELATED [ChemIDplus:] synonym: "1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate" RELATED [ChemIDplus:] synonym: "1-desamino-8-D-arginine vasopressin acetate" RELATED [ChEBI:] synonym: "1-deamino-8-D-arginine vasopressin acetate" RELATED [ChEBI:] synonym: "desmopressin acetate" RELATED [ChemIDplus:] synonym: "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9038626 "Beilstein Registry Number" xref: ChemIDplus:62288-83-9 "CAS Registry Number" xref: DrugBank:DB00035 "DrugBank" is_a: CHEBI:59230 relationship: has_part CHEBI:4450 relationship: has_role CHEBI:59727 relationship: has_role CHEBI:35846 relationship: has_role CHEBI:33295 [Term] id: CHEBI:59728 name: desmopressin acetate trihydrate def: "The trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function." [] synonym: "desmopressin acetate hydrate" RELATED [KEGG DRUG:] synonym: "1-desamino-8-D-arginine vasopressin acetate trihydrate" RELATED [ChEBI:] synonym: "1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate trihydrate" RELATED [ChemIDplus:] synonym: "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide acetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deamino-8-D-arginine vasopressin acetate trihydrate" RELATED [ChEBI:] synonym: "desmopressin acetate" RELATED [ChemIDplus:] synonym: "1-(3-mercaptopropanoic acid)-8-D-arginine vasopression monoacetate trihydrate" RELATED [ChemIDplus:] synonym: "C48H74N14O17S2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.CC(O)=O.NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H64N14O12S2.C2H4O2.3H2O/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4;;;/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4);3*1H2/t28-,29+,30+,31+,32+,33+,34+;;;;/m1..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNKFCNRZZPFMEX-XHPDKPNGSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02235 "KEGG DRUG" xref: KEGG DRUG:62357-86-2 "CAS Registry Number" xref: DrugBank:DB00035 "DrugBank" xref: ChemIDplus:62357-86-2 "CAS Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:59726 [Term] id: CHEBI:59900 name: caspofungin acetate def: "The diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy." [] synonym: "caspofungin diacetate" RELATED [ChEBI:] synonym: "N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0 diacetate" RELATED [ChEBI:] synonym: "(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide diacetate" RELATED [ChemIDplus:] synonym: "C56H96N10O19" RELATED FORMULA [ChEBI:] synonym: "CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGUJBRYAAJYXQP-LLXMLGLCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02501 "KEGG DRUG" xref: ChemIDplus:179463-17-3 "CAS Registry Number" xref: KEGG DRUG:179463-17-3 "CAS Registry Number" xref: Beilstein:9184764 "Beilstein Registry Number" xref: DrugBank:DB00520 "DrugBank" is_a: CHEBI:59230 relationship: has_part CHEBI:474180 relationship: has_role CHEBI:35718 relationship: has_role CHEBI:35441 [Term] id: CHEBI:59658 name: pyrylium salt def: "Any salt of pyrylium or its derivatives" [] synonym: "pyrylium salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:59657 [Term] id: CHEBI:59713 name: squarates def: "Salts of squaric acid" [] is_a: CHEBI:24868 relationship: has_part CHEBI:59712 [Term] id: CHEBI:4604 name: dimenhydrinate def: "The diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness." [] synonym: "dimenhidrinato" RELATED INN [ChemIDplus:] synonym: "diphenhydramine 8-chlorotheophylline" RELATED [ChemIDplus:] synonym: "beta-dimethylaminoethyl benzhydryl ether 1,3-dimethyl-8-chloroxanthine" RELATED [ChemIDplus:] synonym: "dimenhydrinatum" RELATED INN [ChemIDplus:] synonym: "(O-benzhydryl(dimethylamino)ethanol) 8-chlorotheophyllinate" RELATED [ChemIDplus:] synonym: "dimenhydrinate" RELATED INN [ChemIDplus:] synonym: "N,N-dimethyl-2-diphenylmethoxyethylamine 8-chlorotheophyllinate" RELATED [ChemIDplus:] synonym: "O-benzhydryldimethylaminoethanol 8-chlorotheophyllinate" RELATED [ChemIDplus:] synonym: "8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione - 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1)" RELATED [IUPAC:] synonym: "Benzhydryl-beta-dimethylaminoethylether 8-chlorotheophylline" RELATED [ChemIDplus:] synonym: "diphenhydramine theoclate" RELATED [ChEBI:] synonym: "diphenhydramine 8-chlorotheophyllinate" RELATED [ChemIDplus:] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium 8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28ClN5O3" RELATED FORMULA [ChEBI:] synonym: "Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10,13)" RELATED InChI [ChEBI:] synonym: "InChIKey=DKHVTDUUNTVKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:523-87-5 "CAS Registry Number" xref: DrugBank:DB00985 "DrugBank" xref: Patent:US2534813 "Patent" xref: KEGG DRUG:D00520 "KEGG DRUG" xref: Patent:US2499058 "Patent" is_a: CHEBI:24868 relationship: has_part CHEBI:4636 relationship: has_part CHEBI:59778 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50919 [Term] id: CHEBI:51337 name: organic sulfate salt synonym: "organic sulfate salts" RELATED [ChEBI:] is_a: CHEBI:35175 is_a: CHEBI:24868 [Term] id: CHEBI:51017 name: guanethidine sulfate synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=NBJGGHFXCGHTNJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_part CHEBI:51016 is_a: CHEBI:51337 [Term] id: CHEBI:51016 name: guanethidine monosulfate synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=YUFWAVFNITUSHI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_part CHEBI:5557 is_a: CHEBI:51337 [Term] id: CHEBI:50973 name: debrisoquin sulfate def: "An organic sulfate salt that has formula C20H28N6O4S." [] synonym: "1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulfate" RELATED [ChemIDplus:] synonym: "2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfate(2:1)" RELATED [ChemIDplus:] synonym: "Isocaramidine sulfate" RELATED [ChemIDplus:] synonym: "bis(3,4-dihydroisoquinoline-2(1H)-carboximidamide) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Debrisoquin hemisulfate" RELATED [ChemIDplus:] synonym: "C20H28N6O4S" RELATED FORMULA [ChEBI:] synonym: "(C10H13N3)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=CAYGYVYWRIHZCQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:581-88-4 "CAS Registry Number" xref: DrugBank:DB04840 "DrugBank" xref: KEGG DRUG:D03664 "KEGG DRUG" is_a: CHEBI:51337 [Term] id: CHEBI:51063 name: amphetamine sulfate def: "An organic sulfate salt that has formula (C9H13N)2.H2SO4." [] synonym: "(+-)-Phenisopropylamine sulfate" RELATED [ChemIDplus:] synonym: "DL-1-Phenyl-2-aminopropane sulfate" RELATED [ChemIDplus:] synonym: "Amphamine sulfate" RELATED [ChemIDplus:] synonym: "dl-Phenamine sulfate" RELATED [ChemIDplus:] synonym: "Amphetaminium sulfuricum" RELATED [ChemIDplus:] synonym: "Amphetamini sulfas" RELATED [ChemIDplus:] synonym: "(+-)-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "bis{1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-alpha-Methylphenethylamine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "phenaminum" RELATED [WHO MedNet:] synonym: "Desoxynorephedrine sulfate" RELATED [ChemIDplus:] synonym: "DL-Amphetamine hydrogen sulfate" RELATED [ChemIDplus:] synonym: "Amphetamine sulfate" EXACT [ChemIDplus:] synonym: "Amphetamine sulphate" RELATED [ChemIDplus:] synonym: "(+-)-2-Amino-1-phenylpropane sulfate" RELATED [ChemIDplus:] synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "OS(O)(=O)=O.CC(N)Cc1ccccc1.CC(N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=PYHRZPFZZDCOPH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02074 "KEGG DRUG" xref: ChemIDplus:60-13-9 "CAS Registry Number" xref: DrugBank:DB00182 "DrugBank" relationship: has_part CHEBI:2679 is_a: CHEBI:51337 [Term] id: CHEBI:51064 name: (S)-amphetamine sulfate def: "An amphetamine sulfate that has formula C18H28N2O4S." [] synonym: "(+)-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "(+)-alpha-Methylphenethylamine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "D-Benzedrine sulfate" RELATED [ChemIDplus:] synonym: "Dextroamphetamine sulfate" RELATED [ChemIDplus:] synonym: "Dexamphetamine sulfate" RELATED [ChemIDplus:] synonym: "D-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "Dextro-beta-phenylisopropylamine sulfate" RELATED [ChemIDplus:] synonym: "(S)-alpha-Methylbenzeneethanamine sulfate" RELATED [ChemIDplus:] synonym: "Dextro-Profetamine" RELATED [ChemIDplus:] synonym: "D-Betaphedrine" RELATED [ChemIDplus:] synonym: "Dextro-alpha-methylphenethylamine sulfate" RELATED [ChemIDplus:] synonym: "(+)-Amphetamine sulphate" RELATED [ChemIDplus:] synonym: "(+)-Amitrene" RELATED [ChemIDplus:] synonym: "Dextro-1-phenyl-2-amino-propane sulfate" RELATED [ChemIDplus:] synonym: "bis{(2S)-1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dextroamphetamine sulphate" RELATED [ChemIDplus:] synonym: "C18H28N2O4S" RELATED FORMULA [ChEBI:] synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYHRZPFZZDCOPH-QXGOIDDHSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01576 "DrugBank" xref: ChemIDplus:51-63-8 "CAS Registry Number" xref: KEGG DRUG:D02078 "KEGG DRUG" xref: Beilstein:6493746 "Beilstein Registry Number" relationship: has_part CHEBI:4469 is_a: CHEBI:51063 [Term] id: CHEBI:31243 name: atazanavir sulfate def: "An organic sulfate salt that has formula C38H54N6O11S." [] synonym: "dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Reyataz" RELATED BRAND_NAME [DrugBank:] synonym: "C38H54N6O11S" RELATED FORMULA [ChEBI:] synonym: "C38H52N6O7.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQSGVVGOPRWTKI-QVFAWCHISA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:229975-97-7 "CAS Registry Number" xref: KEGG DRUG:D01276 "KEGG DRUG" xref: DrugBank:DB01072 "DrugBank" relationship: has_part CHEBI:37924 is_a: CHEBI:51337 [Term] id: CHEBI:37852 name: organoammonium sulfate salt synonym: "organoammonium sulfates" RELATED [ChEBI:] is_a: CHEBI:46850 is_a: CHEBI:51337 [Term] id: CHEBI:3759 name: clopidogrel sulfate def: "An organoammonium sulfate salt that has formula C16H16ClNO2S.H2SO4." [] synonym: "Clopidogrel bisulfate" RELATED [ChemIDplus:] synonym: "Clopidogrel hydrogen sulfate" RELATED [ChemIDplus:] synonym: "Clopidogrel hemisulfate" RELATED [ChemIDplus:] synonym: "Plavix" RELATED BRAND_NAME [DrugBank:] synonym: "5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16ClNO2S.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "C16H18ClNO6S2" RELATED FORMULA [ChEBI:] synonym: "[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDEODCTUSIWGLK-RSAXXLAASA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00758 "DrugBank" xref: ChemIDplus:120202-66-6 "CAS Registry Number" xref: KEGG DRUG:D00769 "KEGG DRUG" xref: Beilstein:9967887 "Beilstein Registry Number" is_a: CHEBI:37852 is_a: CHEBI:38017 relationship: has_part CHEBI:37941 [Term] id: CHEBI:38012 name: aminoglycoside sulfate salt synonym: "aminoglycoside sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:31242 name: astromycin sulfate relationship: has_functional_parent CHEBI:37923 is_a: CHEBI:38012 [Term] id: CHEBI:4846 name: erythromycin estolate def: "An erythromycin derivative that has formula C40H71NO14.C12H26O4S." [] synonym: "propionic acid, 2'-ester with erythromycin, dodecyl sulfate" RELATED [ChemIDplus:] synonym: "Lauromicina" RELATED BRAND_NAME [ChemIDplus:] 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: "Ilosone" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Estomicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "lauryl sulfate propionyl erythromycin ester" RELATED [ChemIDplus:] synonym: "propionylerythromycin lauryl sulfate" RELATED [ChemIDplus:] synonym: "Roxomicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Stellamicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Erythromycin estorate" RELATED [KEGG COMPOUND:] synonym: "PELS" RELATED [ChemIDplus:] synonym: "Erythromycin estolate" EXACT [KEGG COMPOUND:] synonym: "Eritroger" RELATED BRAND_NAME [ChemIDplus:] synonym: "Eromycin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Eriscel" RELATED BRAND_NAME [ChemIDplus:] synonym: "monopropionylerythromycin laurylsulfate" RELATED [Patent:] synonym: "erythromycin propionate, compound with dodecyl sulfate" RELATED [ChemIDplus:] synonym: "Neo-erycinum" RELATED BRAND_NAME [ChemIDplus:] synonym: "Marcoeritrex" RELATED BRAND_NAME [ChemIDplus:] synonym: "erythromycin 2'-propionate dodecyl sulfate (salt)" 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]2O[C@H](C)C[C@@H]([C@H]2OC(=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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMFUEJKWXESNL-JZBHMOKNSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3521-62-8 "CAS Registry Number" xref: KEGG COMPOUND:3521-62-8 "CAS Registry Number" xref: Patent:US3000874 "Patent" xref: KEGG DRUG:D00851 "KEGG DRUG" xref: LIPID MAPS:LMPK04000015 "LIPID MAPS instance" xref: KEGG COMPOUND:C08031 "KEGG COMPOUND" xref: Beilstein:3897327 "Beilstein Registry Number" relationship: has_role CHEBI:23924 is_a: CHEBI:38012 relationship: has_part CHEBI:48913 is_a: CHEBI:48924 [Term] id: CHEBI:32158 name: streptomycin sulfate relationship: has_functional_parent CHEBI:17076 is_a: CHEBI:38012 [Term] id: CHEBI:7935 name: paromomycin sulfate relationship: has_functional_parent CHEBI:7934 is_a: CHEBI:38012 [Term] id: CHEBI:7529 name: netilmicin sulfate relationship: has_functional_parent CHEBI:7528 is_a: CHEBI:38012 [Term] id: CHEBI:31844 name: micronomicin sulfate relationship: has_functional_parent CHEBI:37988 is_a: CHEBI:38012 [Term] id: CHEBI:6109 name: kanamycin A sulfate def: "An aminoglycoside sulfate salt that has formula C18H36N4O11.H2O4S." [] synonym: "Kanamycin A sulfate" EXACT [ChemIDplus:] synonym: "Kanamycin sulfate" RELATED [KEGG COMPOUND:] synonym: "Kantrex" RELATED [KEGG DRUG:] synonym: "Kanamycin acid sulfate" RELATED [ChemIDplus:] synonym: "Kanamycin monosulfate" RELATED [KEGG COMPOUND:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OOYGSFOGFJDDHP-KMCOLRRFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:25389-94-0 "CAS Registry Number" xref: ChemIDplus:25389-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C08046 "KEGG COMPOUND" xref: KEGG DRUG:D00866 "KEGG DRUG" xref: Beilstein:3874279 "Beilstein Registry Number" relationship: has_role CHEBI:36047 is_a: CHEBI:38012 relationship: has_part CHEBI:17630 [Term] id: CHEBI:31722 name: isepamicin sulfate relationship: has_functional_parent CHEBI:37951 is_a: CHEBI:38012 [Term] id: CHEBI:5312 name: gentamicin sulfate is_a: CHEBI:17833 is_a: CHEBI:38012 [Term] id: CHEBI:31635 name: neomycin sulfate def: "A mixture of the sulfates of substances produced by the growth of certain selected strains of Streptomyces fradiae, the main component being the sulfate of neomycin B." [] xref: ChemIDplus:1405-10-3 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: KEGG DRUG:D01618 "KEGG DRUG" is_a: CHEBI:38012 relationship: has_part CHEBI:53635 relationship: has_part CHEBI:53636 relationship: has_part CHEBI:53637 [Term] id: CHEBI:31475 name: dibekacin sulfate def: "An aminoglycoside sulfate salt that has formula C18H37N5O8.H2SO4." [] synonym: "Panimycin" RELATED [KEGG DRUG:] synonym: "C18H37N5O8.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GXKUKBCVZHBTJW-USXQJGOZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:58580-55-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:37945 is_a: CHEBI:38012 [Term] id: CHEBI:31255 name: bekanamycin sulfate def: "An aminoglycoside sulfate salt that has formula C18H37N5O10.H2O4S." [] synonym: "Kanamycin B sulfate" RELATED [ChemIDplus:] synonym: "AKM" RELATED [KEGG DRUG:] synonym: "Kanendomycin" RELATED [KEGG DRUG:] 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: "Bekanamycin sulfate" EXACT [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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YGTPKDKJVZOVCO-KELBJJLKSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29701-07-3 "CAS Registry Number" xref: KEGG DRUG:D01868 "KEGG DRUG" xref: Beilstein:5235274 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28098 is_a: CHEBI:38012 [Term] id: CHEBI:31233 name: arbekacin sulfate def: "An aminoglycoside sulfate salt that has formula C22H44N6O10.H2O4S." [] synonym: "Habekacin" RELATED [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: "(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: "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]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UTUVRPOLEMRKQC-XDJMXTNXSA-N" RELATED InChIKey [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:2638 name: amikacin disulfate def: "An aminoglycoside sulfate salt that has formula C22H43N5O13.H2O4S." [] synonym: "Amikin" RELATED BRAND_NAME [DrugBank:] synonym: "amikacin bis(sulphate)" RELATED [ChemIDplus:] synonym: "amikacin disulphate" RELATED [ChEBI:] synonym: "amikacin disulfate" EXACT [ChemIDplus:] synonym: "Amikan" RELATED BRAND_NAME [ChEBI:] 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: "(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: "Pierami" RELATED [ChemIDplus:] synonym: "C22H43N5O13.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C22H47N5O21S2" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[H+].[H+].[O-]S([O-])(=O)=O.[O-]S([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]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FXKSEJFHKVNEFI-GCZBSULCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00865 "KEGG DRUG" xref: ChemIDplus:39831-55-5 "CAS Registry Number" xref: DrugBank:DB00479 "DrugBank" xref: KEGG COMPOUND:39831-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C08045 "KEGG COMPOUND" xref: Beilstein:6172633 "Beilstein Registry Number" is_a: CHEBI:38012 relationship: has_part CHEBI:2637 [Term] id: CHEBI:53635 name: neamine sulfate def: "The sulfate salt of neamine; a component of neomycin sulfate." [] synonym: "neomycin A sulfate" RELATED [ChEBI:] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H30N4O14S2" RELATED FORMULA [ChEBI:] synonym: "C12H26N4O6.2H2O4S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.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]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H26N4O6.2H2O4S/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;2*1-5(2,3)4/h3-12,17-20H,1-2,13-16H2;2*(H2,1,2,3,4)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOIBDEYNUQFWNT-FFZMKEETSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3825127 "Beilstein Registry Number" is_a: CHEBI:38012 relationship: has_part CHEBI:7489 [Term] id: CHEBI:53636 name: neomycin B sulfate def: "The sulfate salt of neomycin B; a component of neomycin sulfate." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H48N6O17S" RELATED FORMULA [ChEBI:] synonym: "C23H46N6O13.HO4S" 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]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIXVKQDWLFHVGR-WQDIDPJDSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38012 relationship: has_part CHEBI:7508 [Term] id: CHEBI:53637 name: neomycin C sulfate def: "The sulfate salt of neomycin C; a component of neomycin sulfate." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H48N6O17S" RELATED FORMULA [ChEBI:] synonym: "C23H46N6O13.H2O4S" 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]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIXVKQDWLFHVGR-CITJEJKVSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38012 relationship: has_part CHEBI:53634 [Term] id: CHEBI:38013 name: alkaloid sulfate salt synonym: "alkaloid sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [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:28486 name: hyoscyamine sulfate dihydrate alt_id: CHEBI:5830 alt_id: CHEBI:24755 is_a: CHEBI:38013 relationship: has_functional_parent CHEBI:16684 [Term] id: CHEBI:32295 name: vindesine sulfate def: "An alkaloid sulfate salt that has formula C43H57N5O11S." [] synonym: "Vindesine sulfate" EXACT [KEGG DRUG:] synonym: "Desacetylvinblastine amide sulfate" RELATED [ChemIDplus:] synonym: "Eldesine" RELATED [ChemIDplus:] synonym: "3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "Eldisine" RELATED [ChemIDplus:] synonym: "Vindesine sulfate salt" RELATED [ChemIDplus:] synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fildesin (TN)" RELATED [KEGG DRUG:] synonym: "C43H57N5O11S" RELATED FORMULA [ChEBI:] synonym: "C43H55N5O7.H2O4S" RELATED FORMULA [KEGG DRUG:] synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=COFJBSXICYYSKG-FJFFLIEUSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D01769 "KEGG DRUG" xref: ChemIDplus:59917-39-4 "CAS Registry Number" xref: KEGG DRUG:59917-39-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:36373 is_a: CHEBI:38013 relationship: has_role CHEBI:35610 [Term] id: CHEBI:9984 name: vincaleukoblastine sulfate def: "An alkaloid sulfate salt that has formula C46H60N4O13S." [] synonym: "Vinblastine sulfate" RELATED [KEGG COMPOUND:] synonym: "vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Exal (TN)" RELATED [KEGG DRUG:] synonym: "Vinblastine 5" RELATED [ChemIDplus:] synonym: "Vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "Velban (TN)" RELATED [KEGG DRUG:] synonym: "VLB monosulfate" RELATED [ChemIDplus:] synonym: "C46H60N4O13S" RELATED FORMULA [ChEBI:] synonym: "C46H58N4O9.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KDQAABAKXDWYSZ-JKDPCDLQSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C11626 "KEGG COMPOUND" xref: KEGG DRUG:D01068 "KEGG DRUG" xref: KEGG COMPOUND:143-67-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:27375 is_a: CHEBI:38013 [Term] id: CHEBI:7003 name: morphine sulfate def: "An alkaloid sulfate salt that has formula C34H38N2O6.H2O4S." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H38N2O6.H2O4S" RELATED FORMULA [ChEBI:] synonym: "C34H40N2O10S" RELATED FORMULA [ChEBI:] synonym: "2C17H19NO3.H2O4S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USAHOPJHPJHUNS-IFCNUISUSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00295 "DrugBank" xref: ChemIDplus:64-31-3 "CAS Registry Number" is_a: CHEBI:38013 relationship: has_part CHEBI:17303 [Term] id: CHEBI:50178 name: chloroquine sulfate def: "An alkaloid sulfate salt that has formula C18H28ClN3O4S." [] synonym: "Chloroquin sulfate" RELATED [ChemIDplus:] synonym: "Chlorquine sulfate" RELATED [ChemIDplus:] synonym: "Nivaquine" RELATED BRAND_NAME [DrugBank:] synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroquine sulphate" RELATED [ChemIDplus:] synonym: "C18H28ClN3O4S" RELATED FORMULA [ChemIDplus:] synonym: "C18H26ClN3.H2O4S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)" RELATED InChI [ChEBI:] synonym: "InChIKey=OJPWHUOVKVKBQB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:132-73-0 "CAS Registry Number" xref: DrugBank:DB00608 "DrugBank" is_a: CHEBI:38013 relationship: has_part CHEBI:3638 [Term] id: CHEBI:50731 name: morphine sulfate pentahydrate def: "An alkaloid sulfate salt that has formula C34H50N2O15S." [] synonym: "Avinza" RELATED BRAND_NAME [DrugBank:] synonym: "Ms Contin" RELATED BRAND_NAME [DrugBank:] synonym: "Oramorph SR" RELATED BRAND_NAME [DrugBank:] synonym: "Di(morphine) dihydrogen sulfate pentahydrate" RELATED [ChemIDplus:] synonym: "Astramorph PF" RELATED BRAND_NAME [DrugBank:] synonym: "Duramorph PF" RELATED BRAND_NAME [DrugBank:] synonym: "M-Eslon" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine Extra-Forte" RELATED BRAND_NAME [DrugBank:] synonym: "Kadian" RELATED BRAND_NAME [DrugBank:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1) pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Morphine H.P" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine Forte" RELATED BRAND_NAME [DrugBank:] synonym: "Statex" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine sulfate hydrate" RELATED [KEGG DRUG:] synonym: "DepoDur" RELATED BRAND_NAME [DrugBank:] synonym: "C34H50N2O15S" RELATED FORMULA [ChEBI:] synonym: "2C17H19NO3.H2O4S.5H2O" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRVOTVYEFDAHCL-RTSZDRIGSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6211-15-0 "CAS Registry Number" xref: KEGG DRUG:D00842 "KEGG DRUG" xref: DrugBank:DB00295 "DrugBank" is_a: CHEBI:38013 is_a: CHEBI:35505 relationship: has_part CHEBI:17303 [Term] id: CHEBI:38015 name: alkylammonium sulfate synonym: "alkylammonium sulfates" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:9653 name: tranylcypromine sulfate relationship: has_functional_parent CHEBI:9652 is_a: CHEBI:38015 [Term] id: CHEBI:5556 name: guanadrel sulfate relationship: has_functional_parent CHEBI:5555 is_a: CHEBI:38015 [Term] id: CHEBI:6756 name: mephentermine sulfate relationship: has_functional_parent CHEBI:6755 is_a: CHEBI:38015 [Term] id: CHEBI:31279 name: bethanidine sulfate def: "An alkylammonium sulfate that has formula C20H32N6O4S." [] synonym: "bis{N-[(benzylamino)(methylamino)methylidene]methanaminium} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Regulin" RELATED [ChemIDplus:] synonym: "bethanidine sulfate" EXACT [ChemIDplus:] synonym: "1-benzyl-2,3-dimethylguanidinium sulfate" RELATED [ChemIDplus:] synonym: "N-benzyl-N',N''-dimethylguanidine sulfate" RELATED [ChemIDplus:] synonym: "1-benzyl-2,3-dimethylguanidine sulfate" RELATED [ChemIDplus:] synonym: "Tenathan" RELATED [KEGG DRUG:] synonym: "N,N'-dimethyl-N''-(phenylmethyl)guanidine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "C20H32N6O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O.CN\\C(NCc1ccccc1)=[NH+]/C.CN\\C(NCc1ccccc1)=[NH+]/C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIJUXVIZLYQTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:114-85-2 "CAS Registry Number" xref: ChemIDplus:114-85-2 "CAS Registry Number" xref: KEGG DRUG:D01603 "KEGG DRUG" relationship: has_functional_parent CHEBI:37937 relationship: has_role CHEBI:35674 is_a: CHEBI:38015 [Term] id: CHEBI:38016 name: ethanolamine sulfate salt synonym: "ethanolamine sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:9450 name: terbutaline sulfate relationship: has_functional_parent CHEBI:9449 is_a: CHEBI:38016 [Term] id: CHEBI:7955 name: penbutolol sulfate relationship: has_functional_parent CHEBI:7954 relationship: has_role CHEBI:35530 is_a: CHEBI:38016 [Term] id: CHEBI:6793 name: metaproterenol sulfate relationship: has_functional_parent CHEBI:6792 is_a: CHEBI:38016 [Term] id: CHEBI:31670 name: hexoprenaline sulfate relationship: has_functional_parent CHEBI:37950 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:31251 name: bamethan sulfate relationship: has_functional_parent CHEBI:37936 is_a: CHEBI:38016 [Term] id: CHEBI:2550 name: albuterol sulfate relationship: has_functional_parent CHEBI:2549 is_a: CHEBI:38016 [Term] id: CHEBI:38017 name: azaheterocycle sulfate salt synonym: "azaheterocycle sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:8055 name: 5-methylphenazinium methyl sulfate def: "An azaheterocycle sulfate salt that has formula C14H14N2O4S." [] synonym: "5-Methyl phenazine, methyl sulfate salt" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulfate" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulphate" RELATED [ChemIDplus:] synonym: "Phenazine methosulphate" RELATED [ChemIDplus:] synonym: "Methylphenazonium methosulfate" RELATED [ChemIDplus:] synonym: "5-Methylphenazinium methyl sulphate" RELATED [KEGG COMPOUND:] synonym: "Phenazine methosulfate" RELATED [KEGG COMPOUND:] synonym: "PMS" RELATED [ChemIDplus:] synonym: "5-methylphenazin-5-ium methyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylphenazonium methosulfate" RELATED [KEGG COMPOUND:] synonym: "5-Methylphenazine methylsulfate" RELATED [ChemIDplus:] synonym: "C14H14N2O4S" RELATED FORMULA [ChEBI:] synonym: "C13H11N2.CH3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RXGJTUSBYWCRBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:299-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C00200 "KEGG COMPOUND" xref: Beilstein:3898869 "Beilstein Registry Number" xref: KEGG COMPOUND:299-11-6 "CAS Registry Number" is_a: CHEBI:38017 is_a: CHEBI:39201 [Term] id: CHEBI:2361 name: abacavir sulfate def: "An azaheterocycle sulfate salt that has formula 2C14H18N6O.H2O4S." [] 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: "Abacavir sulfate" EXACT [KEGG COMPOUND:] synonym: "2C14H18N6O.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=WMHSRBZIJNQHKT-FFKFEZPRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:188062-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C08083 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:421707 is_a: CHEBI:38017 [Term] id: CHEBI:5899 name: indinavir sulfate relationship: has_functional_parent CHEBI:44032 is_a: CHEBI:38017 [Term] id: CHEBI:31378 name: cefpirome sulfate relationship: has_functional_parent CHEBI:3503 is_a: CHEBI:38017 [Term] id: CHEBI:34616 name: cefoselis sulfate relationship: has_functional_parent CHEBI:3496 is_a: CHEBI:38017 [Term] id: CHEBI:31283 name: bevonium methyl sulfate is_a: CHEBI:37938 is_a: CHEBI:26151 is_a: CHEBI:38017 [Term] id: CHEBI:31201 name: amezinium methyl sulfate is_a: CHEBI:37921 is_a: CHEBI:38017 [Term] id: CHEBI:38018 name: arylammonium sulfate salt synonym: "arylammonium sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:7516 name: neostigmine methyl sulfate relationship: has_functional_parent CHEBI:7514 relationship: has_role CHEBI:37733 is_a: CHEBI:38018 [Term] id: CHEBI:38019 name: peptide sulfate salt synonym: "peptide sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 [Term] id: CHEBI:3372 name: capreomycin sulfate is_a: CHEBI:3371 is_a: CHEBI:38019 [Term] id: CHEBI:34582 name: bleomycin sulfate is_a: CHEBI:22907 is_a: CHEBI:38019 [Term] id: CHEBI:59674 name: colistin A sulfate def: "The sulfuric acid salt of colistin A." [] synonym: "colistin A sulphate" RELATED [ChEBI:] synonym: "(3S)-3-{[(2S,3R)-2-{[(2S)-4-ammonio-2-{[(6R)-6-methyloctanoyl]amino}butanoyl]amino}-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "polymyxin E1 sulfate" RELATED [ChEBI:] synonym: "C106H210N32O46S5" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C53H100N16O13.5H2O4S/c2*1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;5*1-5(2,3)4/h2*28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);5*(H2,1,2,3,4)/t2*30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+;;;;;/m11...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIVWZNNHCTXSOL-JCRURNCPSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38019 [Term] id: CHEBI:59675 name: colistin B sulfate def: "The sulfuric acid salt of colistin B." [] synonym: "polymyxin E2 sulfate" RELATED [ChEBI:] synonym: "colistin B sulphate" RELATED [ChEBI:] synonym: "(3S)-3-{[(2S,3R)-2-({(2S)-4-ammonio-2-[(6-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C104H206N32O46S5" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C52H98N16O13.5H2O4S/c2*1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARWLUFSLVSQRNF-WQZLNJOZSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38019 [Term] id: CHEBI:52250 name: quinine sulfate synonym: "[H+].[H+].[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RONWGALEIBILOG-VMJVVOMYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51337 relationship: has_part CHEBI:15854 relationship: has_role CHEBI:38068 relationship: has_part CHEBI:137041 [Term] id: CHEBI:52251 name: quinine sulfate dihydrate def: "A hydrate that has formula C40H54N4O10S." [] synonym: "bis[(8alpha,9R)-6'-methoxycinchonan-9-ol] sulfate dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulfate(2:1) (salt), dihydrate" RELATED [ChemIDplus:] synonym: "Qualaquin" RELATED [ChemIDplus:] synonym: "6'-Methoxycinchonan-9-ol sulfate dihydrate, (8alpha,9R)-,(2:1) (salt)" RELATED [ChemIDplus:] synonym: "C40H54N4O10S" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].O.O.[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHNFLHYOFXQIOW-LPYZJUEESA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6119-70-6 "CAS Registry Number" xref: KEGG DRUG:D02262 "KEGG DRUG" xref: Beilstein:6113937 "Beilstein Registry Number" xref: DrugBank:DB00468 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:52250 [Term] id: CHEBI:52727 name: ethyl nile blue A def: "The sulfate salt of ethyl nile blue." [] synonym: "bis[9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium] sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H48N6O6S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C22H24N3O.H2O4S/c2*1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3;1-5(2,3)4/h2*7-14,23H,4-6H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UCIQONDPJKEQDP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:51337 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52728 [Term] id: CHEBI:55413 name: 4-methylaminophenol sulfate def: "The sulfate salt of 4-methylaminophenol." [] synonym: "Bis(4-hydroxy-N-methylanilinium) sulphate" RELATED [ChemIDplus:] synonym: "p-Methylaminophenol sulphate (2:1)" RELATED [ChemIDplus:] synonym: "bis[4-(methylamino)phenol] sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Metol" RELATED [ChemIDplus:] synonym: "Paramethylaminophenol sulfate" RELATED [ChemIDplus:] synonym: "p-Methylaminophenol sulfate" RELATED [ChemIDplus:] synonym: "p-Methylaminophenolsulfate" RELATED [ChemIDplus:] synonym: "4-(methylamino)phenol sulfate (2:1) (salt)" RELATED [ChEBI:] synonym: "4-(Methylamino)phenol sulfate" RELATED [ChemIDplus:] synonym: "N-Methyl-p-aminophenol sulfate" RELATED [ChemIDplus:] synonym: "C14H20N2O6S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVNPWFOVUDMGRP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1395635 "PubMed citation" xref: Beilstein:3919382 "Beilstein Registry Number" xref: ChemIDplus:55-55-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:55416 is_a: CHEBI:51337 [Term] id: CHEBI:61351 name: organic tetrafluoroborate salt def: "An organic salt containing tetrafluoroborate as the anionic component." [] synonym: "organic tetrafluoroborate salts" RELATED [ChEBI:] is_a: CHEBI:24868 relationship: has_part CHEBI:38899 [Term] id: CHEBI:35095 name: 4-(dimethylamino)benzenediazonium tetrafluoroborate def: "An organic tetrafluoroborate salt that has formula C8H10BF4N3." [] synonym: "4-dimethylaminobenzenediazonium fluoroborate" RELATED [ChemIDplus:] synonym: "4-diethylaminobenzenediazonium tetrafluoroborate" RELATED [ChemIDplus:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate(1-)" RELATED [ChemIDplus:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate" EXACT [IUPAC:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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:] synonym: "InChIKey=KLSVPEXDCDPIFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24564-52-1 "CAS Registry Number" xref: Beilstein:3795896 "Beilstein Registry Number" xref: KEGG COMPOUND:C13681 "KEGG COMPOUND" xref: KEGG COMPOUND:24564-52-1 "CAS Registry Number" relationship: has_part CHEBI:38898 is_a: CHEBI:61351 [Term] id: CHEBI:61350 name: 1-dodecyl-3-methylimidazolium tetrafluoroborate def: "An organic tetrafluoroborate salt in which the cationic component is 1-dodecyl-3-methylimidazolium." [] synonym: "1-dodecyl-3-methyl-1H-imidazol-3-ium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H31BF4N2" RELATED FORMULA [ChEBI:] synonym: "F[B-](F)(F)F.CCCCCCCCCCCCn1cc[n+](C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H31N2.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)5/h14-16H,3-13H2,1-2H3;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXBLSHGDRZIBJZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8374515 "Reaxys Registry Number" is_a: CHEBI:61351 relationship: has_part CHEBI:61349 [Term] id: CHEBI:35479 name: alkali metal salt synonym: "alkali metal salts" RELATED [ChEBI:] is_a: CHEBI:33296 is_a: CHEBI:24866 [Term] id: CHEBI:35478 name: lithium salt synonym: "lithium salts" RELATED [ChEBI:] synonym: "Lithiumsalze" RELATED [ChEBI:] synonym: "Lithiumsalz" RELATED [ChEBI:] is_a: CHEBI:33298 is_a: CHEBI:35479 [Term] id: CHEBI:6504 name: lithium carbonate def: "A carbonate salt that has formula CO3.2Li." [] synonym: "dilithium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonic acid, dilithium salt" RELATED [ChemIDplus:] synonym: "Li2CO3" RELATED [IUPAC:] synonym: "Lithium carbonate" EXACT [KEGG COMPOUND:] synonym: "dilithium carbonate" RELATED [NIST Chemistry WebBook:] synonym: "CO3.2Li" RELATED FORMULA [KEGG COMPOUND:] synonym: "CLi2O3" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XGZVUEUWXADBQD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:554-13-2 "CAS Registry Number" xref: Beilstein:3999191 "Beilstein Registry Number" xref: KEGG COMPOUND:C07964 "KEGG COMPOUND" xref: Gmelin:23965 "Gmelin Registry Number" xref: Gmelin:1123452 "Gmelin Registry Number" xref: ChemIDplus:554-13-2 "CAS Registry Number" xref: KEGG COMPOUND:554-13-2 "CAS Registry Number" relationship: has_role CHEBI:35477 is_a: CHEBI:35478 is_a: CHEBI:46721 [Term] id: CHEBI:30142 name: lithium tetrahydroaluminate def: "A lithium salt that has formula AlH4Li." [] synonym: "Li[AlH4]" RELATED [ChEBI:] synonym: "lithium tetrahydroaluminate" EXACT [NIST Chemistry WebBook:] synonym: "lithium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium tetrahydroaluminate(1-)" RELATED [NIST Chemistry WebBook:] synonym: "lithium aluminohydride" RELATED [NIST Chemistry WebBook:] synonym: "lithium aluminum hydride" RELATED [ChemIDplus:] synonym: "AlH4Li" RELATED FORMULA [ChEBI:] synonym: "[Li+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.Li.4H/q-1;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OCZDCIYGECBNKL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16853-85-3 "CAS Registry Number" xref: NIST Chemistry WebBook:16853-85-3 "CAS Registry Number" xref: Gmelin:13167 "Gmelin Registry Number" is_a: CHEBI:35478 [Term] id: CHEBI:30525 name: lithium nitride def: "A nitride that has formula Li3N." [] synonym: "lithium nitride" EXACT IUPAC_NAME [IUPAC:] synonym: "[NLi3]" RELATED [MolBase:] synonym: "trilithium nitride" RELATED [ChemIDplus:] synonym: "Li3N" RELATED [IUPAC:] synonym: "Li3N" RELATED FORMULA [ChEBI:] synonym: "[Li]N([Li])[Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3Li.N" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBFBDSKYCUNPW-UHFFFAOYSA-N" RELATED InChIKey [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:35478 is_a: CHEBI:50882 [Term] id: CHEBI:51753 name: Alexa Fluor 480 def: "A fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate." [] synonym: "trilithium 2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H11Li3N2O11S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2.3Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;;/q;3*+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GGTRJJRCUQAQLU-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:38835 is_a: CHEBI:35478 relationship: has_functional_parent CHEBI:42492 relationship: has_part CHEBI:52790 [Term] id: CHEBI:52661 name: Alexa Fluor 488 def: "A fluorescent dye of absorption wavelength 495 nm and emission wavelength 519 nm, derived from a 3,6-diaminoxanthenium-4,5-disulfate." [] is_a: CHEBI:38835 relationship: has_role CHEBI:51217 is_a: CHEBI:35478 is_a: CHEBI:33554 [Term] id: CHEBI:52662 name: Alexa Fluor 488 para-isomer def: "The 6-isomer of Alexa Fluor 488." [] synonym: "dilithium 4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12Li2N2O11S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AYQZGOKWZWMNPJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:52661 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:52953 [Term] id: CHEBI:52663 name: Alexa Fluor 488 meta-isomer def: "The 5-isomer of Alexa-Fluor 488." [] synonym: "dilithium 5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12Li2N2O11S2" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLDZEZAAVSPZBP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:52661 relationship: has_part CHEBI:52954 [Term] id: CHEBI:36364 name: alkaline earth salt synonym: "alkaline earth salts" RELATED [ChEBI:] is_a: CHEBI:33299 is_a: CHEBI:24866 [Term] id: CHEBI:33975 name: magnesium salt synonym: "magnesium salts" RELATED [ChEBI:] is_a: CHEBI:25108 is_a: CHEBI:36364 [Term] id: CHEBI:32599 name: magnesium sulfate def: "A magnesium salt having sulfate as the counterion." [] synonym: "MgSO4" RELATED [IUPAC:] synonym: "Magnesiumsulfat" RELATED [ChEBI:] synonym: "Magnesium sulfate (1:1)" RELATED [ChemIDplus:] synonym: "magnesium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "magnesium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium sulfate anhydrous" RELATED [ChemIDplus:] 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=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CSNNHWWHGAXBCP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:8991630 "PubMed citation" xref: Reaxys:4208125 "Reaxys Registry Number" xref: DrugBank:DB00653 "DrugBank" xref: NIST Chemistry WebBook:7487-88-9 "CAS Registry Number" xref: ChemIDplus:7487-88-9 "CAS Registry Number" is_a: CHEBI:33975 relationship: has_role CHEBI:35623 relationship: has_role CHEBI:35554 relationship: has_role CHEBI:38215 is_a: CHEBI:51336 [Term] id: CHEBI:31795 name: magnesium sulfate heptahydrate def: "A magnesium salt that has formula H14MgO11S." [] synonym: "magnesium sulphate heptahydrate" RELATED [ChEBI:] synonym: "MgSO4.7H2O" RELATED [IUPAC:] synonym: "magnesium sulfate heptahydrate" EXACT [ChemIDplus:] synonym: "magnesium sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "Magnesium sulfate (1:1) heptahydrate" RELATED [ChemIDplus:] synonym: "H14MgO11S" RELATED FORMULA [ChEBI:] synonym: "SO4.7H2O.Mg" RELATED FORMULA [KEGG DRUG:] 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=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRUGWIBCXHJTDG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10034-99-8 "CAS Registry Number" xref: DrugBank:DB00653 "DrugBank" xref: KEGG DRUG:D01108 "KEGG DRUG" xref: KEGG COMPOUND:10034-99-8 "CAS Registry Number" is_a: CHEBI:33975 is_a: CHEBI:35505 relationship: has_role CHEBI:50503 relationship: has_part CHEBI:32599 [Term] id: CHEBI:9254 name: magnesium distearate def: "A magnesium salt that has formula C36H70MgO4." [] synonym: "magnesium octadecanoate" RELATED [ChemIDplus:] synonym: "Magnesium stearate" RELATED [KEGG COMPOUND:] synonym: "magnesium dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium distearate" EXACT [ChemIDplus:] synonym: "C36H70MgO4" RELATED FORMULA [ChEBI:] synonym: "2C18H35O2.Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HQKMJHAJHXVSDF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:777020 "Gmelin Registry Number" xref: Beilstein:3919702 "Beilstein Registry Number" xref: KEGG COMPOUND:C13966 "KEGG COMPOUND" xref: KEGG COMPOUND:557-04-0 "CAS Registry Number" xref: ChemIDplus:557-04-0 "CAS Registry Number" is_a: CHEBI:33975 [Term] id: CHEBI:31793 name: magnesium carbonate def: "A carbonate salt that has formula CO3.Mg." [] synonym: "Magnesiumkarbonat" RELATED [ChEBI:] synonym: "Magnesium carbonate" EXACT [KEGG COMPOUND:] synonym: "magnesium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "MgCO3" RELATED [IUPAC:] synonym: "Magnesium carbonate anhydrous" RELATED [KEGG COMPOUND:] synonym: "CO3.Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "CMgO3" RELATED FORMULA [ChEBI:] synonym: "[Mg++].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLNQQNXFFQJAID-UHFFFAOYSA-L" RELATED InChIKey [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:50309 name: esomeprazole magnesium def: "A magnesium salt that has formula (C17H18N3O3S)2.Mg." [] synonym: "Lucen" RELATED BRAND_NAME [DrugBank:] synonym: "Esopral" RELATED BRAND_NAME [DrugBank:] synonym: "Axagon" RELATED BRAND_NAME [DrugBank:] synonym: "bis(5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide) magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "(C17H18N3O3S)2.Mg" RELATED FORMULA [ChEBI:] synonym: "C34H36MgN6O6S2" RELATED FORMULA [ChemIDplus:] synonym: "[Mg++].COc1ccc2[n-]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWORUUGOSLYAGD-WLHYKHABSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:161973-10-0 "CAS Registry Number" relationship: has_role CHEBI:49200 relationship: has_part CHEBI:50275 relationship: has_role CHEBI:49201 is_a: CHEBI:33975 [Term] id: CHEBI:52751 name: magnesium orange G def: "A magnesium salt of a bis-sulfonated phenylazonaphthalene." [] synonym: "magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate octahydrate" RELATED [IUPAC:] synonym: "C16H10MgN2O7S2.8H2O" RELATED FORMULA [ChEBI:] synonym: "C16H26MgN2O15S2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N2O7S2.Mg.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;8*1H2/q;+2;;;;;;;;/p-2/b18-17+;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MKXPDWQVFOKKOH-CKZXYJRESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:7244995 "Beilstein Registry Number" is_a: CHEBI:33975 relationship: has_role CHEBI:51217 is_a: CHEBI:37533 relationship: has_part CHEBI:52967 [Term] id: CHEBI:35156 name: calcium salt synonym: "calcium salts" RELATED [ChEBI:] synonym: "Kalziumsalze" RELATED [ChEBI:] synonym: "Kalziumsalz" RELATED [ChEBI:] is_a: CHEBI:22985 is_a: CHEBI:36364 [Term] id: CHEBI:3311 name: calcium carbonate def: "A carbonate salt that has formula CO3.Ca." [] synonym: "calcium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Calciumcarbonat" RELATED [ChEBI:] synonym: "Kalziumkarbonat" RELATED [ChEBI:] synonym: "carbonic acid calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "kohlensaurer Kalk" RELATED [ChEBI:] synonym: "calcium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonate de calcium" RELATED [ChEBI:] synonym: "calcium carbonate (1:1)" RELATED [ChemIDplus:] synonym: "carbonato de calcio" RELATED [ChEBI:] synonym: "CaCO3" RELATED [IUPAC:] synonym: "Calcium carbonate" EXACT [KEGG COMPOUND:] synonym: "CO3.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTYYLEPIZMXCLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08129 "KEGG COMPOUND" xref: NIST Chemistry WebBook:471-34-1 "CAS Registry Number" xref: KEGG COMPOUND:471-34-1 "CAS Registry Number" xref: ChemIDplus:471-34-1 "CAS Registry Number" is_a: CHEBI:35156 is_a: CHEBI:46721 [Term] id: CHEBI:46719 name: calcite synonym: "Kalzit" RELATED [ChEBI:] synonym: "Calcit" RELATED [ChEBI:] synonym: "calcite" EXACT [ChEBI:] synonym: "calcita" RELATED [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:13397-26-7 "CAS Registry Number" is_a: CHEBI:3311 is_a: CHEBI:46720 [Term] id: CHEBI:52239 name: aragonite synonym: "Aragonit" RELATED [ChEBI:] synonym: "aragonite" EXACT [ChEBI:] synonym: "aragonita" RELATED [ChEBI:] synonym: "aragonito" RELATED [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14791-73-2 "CAS Registry Number" is_a: CHEBI:3311 is_a: CHEBI:46720 [Term] id: CHEBI:52241 name: vaterite synonym: "Vaterit" RELATED [ChEBI:] synonym: "vaterite" EXACT [ChEBI:] synonym: "mu-calcium carbonate" RELATED [ChEBI:] synonym: "mu-CaCO3" RELATED [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:3311 is_a: CHEBI:46720 [Term] id: CHEBI:31338 name: calcium dibromide def: "A calcium salt that has formula Br2Ca." [] synonym: "Calcium bromide" RELATED [KEGG COMPOUND:] synonym: "CaBr2" RELATED [IUPAC:] synonym: "calcium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Kalziumbromid" RELATED [ChEBI:] synonym: "Br2Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++].[Br-].[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WGEFECGEFUFIQW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7789-41-5 "CAS Registry Number" xref: KEGG COMPOUND:7789-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C13189 "KEGG COMPOUND" xref: ChemIDplus:7789-41-5 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:35433 name: calcium bis(dihydrogenphosphate) alt_id: CHEBI:34855 alt_id: CHEBI:32597 def: "A calcium salt that has formula CaH4O8P2." [] synonym: "Calcium biphosphate" RELATED [KEGG COMPOUND:] synonym: "Monocalcium phosphate" RELATED [KEGG COMPOUND:] synonym: "Monobasic calcium phosphate" RELATED [KEGG COMPOUND:] synonym: "calcium bis(dihydrogenphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "monocalcium phosphate, monobasic" RELATED [ChemIDplus:] synonym: "Ca(H2PO4)2" RELATED [IUPAC:] synonym: "calcium superphosphate" RELATED [ChemIDplus:] synonym: "primary calcium phosphate" RELATED [ChemIDplus:] synonym: "acid calcium phosphate" RELATED [ChemIDplus:] synonym: "monocalcium orthophosphate" RELATED [ChemIDplus:] synonym: "calcium dihydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "calcium bis(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "CaH4O8P2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].OP(O)([O-])=O.OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YYRMJZQKEFZXMX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7758-23-8 "CAS Registry Number" xref: KEGG COMPOUND:C13556 "KEGG COMPOUND" xref: ChemIDplus:7758-23-8 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:32598 name: calcium diphosphate def: "A calcium salt that has formula Ca2O7P2." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JUNWLZAGQLJVLR-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35405-51-7 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:32596 name: calcium hydrogenphosphate def: "A calcium salt that has formula CaHO4P." [] synonym: "monocalcium acid phosphate" RELATED [ChemIDplus:] synonym: "CaHPO4" RELATED [IUPAC:] synonym: "calcium hydrogen phosphate" RELATED [ChemIDplus:] synonym: "calcium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dibasic calcium phosphate" RELATED [ChemIDplus:] synonym: "secondary calcium phosphate" RELATED [ChemIDplus:] synonym: "calcium phosphate dibasic anhydrous" RELATED [ChemIDplus:] synonym: "phosphoric acid, calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "CaHO4P" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUFJGUQYACFECW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7757-93-9 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:4496 name: calcium hydrogenphosphate dihydrate def: "A calcium salt that has formula HO4P.2H2O.Ca." [] synonym: "CaHPO4.2H2O" RELATED [IUPAC:] synonym: "Dibasic calcium phosphate" RELATED [KEGG COMPOUND:] synonym: "calcium monohydrogen phosphate dihydrate" RELATED [ChemIDplus:] synonym: "phosphoric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:] synonym: "Dibasic calcium phosphate dihydrate" RELATED [KEGG COMPOUND:] synonym: "calcium hydrogenphosphate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4P.2H2O.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "CaH5O6P" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XAAHAAMILDNBPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7789-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C08135 "KEGG COMPOUND" xref: ChemIDplus:7789-77-7 "CAS Registry Number" is_a: CHEBI:35156 is_a: CHEBI:35505 [Term] id: CHEBI:31346 name: calcium sulfate def: "A calcium salt that has formula CaO4S." [] synonym: "anhydrous gypsum" RELATED [NIST Chemistry WebBook:] synonym: "calcium sulphate" RELATED [ChEBI:] synonym: "Calcium sulfate" EXACT [KEGG COMPOUND:] synonym: "CaSO4" RELATED [IUPAC:] synonym: "calcium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "Kalziumsulfat" 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=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OSGAYBCDTDRGGQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7778-18-9 "CAS Registry Number" xref: KEGG COMPOUND:7778-18-9 "CAS Registry Number" xref: ChemIDplus:7778-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C13194 "KEGG COMPOUND" is_a: CHEBI:35156 [Term] id: CHEBI:32583 name: calcium sulfate dihydrate def: "A calcium salt that has formula CaH4O6S." [] synonym: "calcium sulfate dihydrate" EXACT [IUPAC:] synonym: "calcium(II) sulfate, dihydrate (1:1:2)" RELATED [ChemIDplus:] synonym: "sulfuric acid, calcium(2+) salt, dihydrate" RELATED [ChemIDplus:] synonym: "calcium sulfate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:] synonym: "CaSO4.2H2O" RELATED [IUPAC:] synonym: "CaH4O6S" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PASHVRUKOFIRIK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:7487 "Gmelin Registry Number" xref: ChemIDplus:10101-41-4 "CAS Registry Number" is_a: CHEBI:35156 is_a: CHEBI:35505 relationship: has_part CHEBI:31346 [Term] id: CHEBI:48838 name: gypsum synonym: "aljez" RELATED [ChEBI:] synonym: "gypsum" EXACT [ChemIDplus:] synonym: "yeso" RELATED [ChEBI:] synonym: "gypsite" RELATED [ChemIDplus:] synonym: "gypse" RELATED [ChEBI:] synonym: "Gips" RELATED [ChemIDplus:] 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:830889 "Gmelin Registry Number" xref: Gmelin:17420 "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 def: "A calcium salt that has formula Ca2H2S2O9." [] synonym: "Gipshalbhydrat" RELATED [ChEBI:] synonym: "gypsum hemihydrate" RELATED [ChemIDplus:] synonym: "calcium sulphate hemihydrate" RELATED [ChEBI:] synonym: "2CaSO4.H2O" RELATED [IUPAC:] synonym: "plaster of Paris" RELATED [ChemIDplus:] synonym: "calcium sulfate--water (2/1)" EXACT IUPAC_NAME [IUPAC:] 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=1S/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMBKNNSYQHRCA-UHFFFAOYSA-J" RELATED InChIKey [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) def: "A calcium salt that has formula Ca3O8P2." [] synonym: "Tricalcium phosphate" RELATED [KEGG COMPOUND:] synonym: "tricalcium bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Calcigenol Simple" RELATED [ChemIDplus:] synonym: "calcium phosphate" RELATED [ChemIDplus:] synonym: "tribasic calcium phosphate" RELATED [ChemIDplus:] synonym: "Calcium phosphate tribasic" RELATED [KEGG COMPOUND:] synonym: "tricalcium orthophosphate" RELATED [ChemIDplus:] synonym: "tricalcium diphosphate" RELATED [ChemIDplus:] synonym: "Synthos" RELATED [KEGG COMPOUND:] synonym: "Ca3(PO4)2" RELATED [IUPAC:] synonym: "tertiary calcium phosphate" RELATED [ChemIDplus:] synonym: "calcium 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=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=QORWJWZARLRLPR-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08136 "KEGG COMPOUND" xref: ChemIDplus:7758-87-4 "CAS Registry Number" xref: KEGG COMPOUND:7758-87-4 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:35437 name: calcium difluoride def: "A calcium salt that has formula CaF2." [] synonym: "CaF2" RELATED [IUPAC:] synonym: "fluorite" RELATED [NIST Chemistry WebBook:] synonym: "Kalziumfluorid" RELATED [ChEBI:] synonym: "calcium difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium fluoride" RELATED [ChemIDplus:] synonym: "Kalziumdifluorid" RELATED [ChEBI:] synonym: "CaF2" RELATED FORMULA [ChEBI:] synonym: "[F-].[F-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WUKWITHWXAAZEY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7789-75-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7789-75-5 "CAS Registry Number" xref: Gmelin:18380 "Gmelin Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:3310 name: calcium acetate def: "The calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces." [] synonym: "brown acetate of lime" RELATED [ChemIDplus:] synonym: "calcium diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium ethanoate" RELATED [ChEBI:] synonym: "Ca(OAc)2" RELATED [ChEBI:] synonym: "acetate of lime" RELATED [ChemIDplus:] synonym: "lime pyrolignite" RELATED [ChemIDplus:] synonym: "lime acetate" RELATED [ChemIDplus:] synonym: "gray acetate of lime" RELATED [ChemIDplus:] synonym: "calcium(II) acetate" RELATED [ChEBI:] synonym: "C4H6CaO4" RELATED FORMULA [ChEBI:] synonym: "[Ca++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSGNNIFQASZAOI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00931 "KEGG DRUG" xref: Gmelin:22320 "Gmelin Registry Number" xref: KEGG DRUG:62-54-4 "CAS Registry Number" xref: DrugBank:DB00258 "DrugBank" xref: Beilstein:3692527 "Beilstein Registry Number" xref: ChemIDplus:62-54-4 "CAS Registry Number" xref: NIST Chemistry WebBook:62-54-4 "CAS Registry Number" is_a: CHEBI:35156 relationship: has_part CHEBI:30089 [Term] id: CHEBI:59199 name: calcium acetate monohydrate def: "The monohydrate of calcium acetate." [] synonym: "calcium acetate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium diacetate monohydrate" RELATED [ChEBI:] synonym: "calcium acetate" RELATED [KEGG DRUG:] synonym: "calcium acetate hydrate (1:2:1)" RELATED [IUPAC:] synonym: "Ca(OAc)2.H2O" RELATED [ChEBI:] synonym: "C4H8CaO5" RELATED FORMULA [ChEBI:] synonym: "O.[Ca++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQKKWWCELHKGKB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5743-26-0 "CAS Registry Number" xref: KEGG DRUG:D02257 "KEGG DRUG" xref: DrugBank:DB00258 "DrugBank" xref: Gmelin:44753 "Gmelin Registry Number" is_a: CHEBI:35505 relationship: has_part CHEBI:3310 relationship: has_role CHEBI:38161 [Term] id: CHEBI:3314 name: calcium glucoheptonate def: "The calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia." [] synonym: "calcium glucoheptonate (1:2)" RELATED [ChemIDplus:] synonym: "glucoheptonato calcico" RELATED INN [ChemIDplus:] synonym: "calcium bis[(2xi)-D-glycero-D-gulo-heptonate]" RELATED [ChEBI:] synonym: "calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]" RELATED [IUPAC:] synonym: "calcii glucoheptonas" RELATED INN [ChemIDplus:] synonym: "calcium bis[(2xi)-D-glycero-D-ido-heptonate]" RELATED [ChEBI:] synonym: "calcium glucoheptonate" RELATED INN [KEGG DRUG:] synonym: "calcium (2xi)-D-gluco-heptonate" RELATED [ChEBI:] synonym: "calcium (2xi)-D-gluco-heptonate (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "glucoheptonate de calcium" RELATED INN [ChemIDplus:] synonym: "calcium gluceptate" RELATED [KEGG DRUG:] synonym: "C14H26CaO16" RELATED FORMULA [ChEBI:] synonym: "[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FATUQANACHZLRT-KMRXSBRUSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29039-00-7 "CAS Registry Number" xref: DrugBank:DB00326 "DrugBank" xref: KEGG DRUG:D00934 "KEGG DRUG" is_a: CHEBI:35156 relationship: has_part CHEBI:59200 [Term] id: CHEBI:5010 name: fenoprofen calcium (anhydrous) def: "The anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis." [] synonym: "calcium 2-(m-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "fenoprofen calcium anhydrous" RELATED [ChemIDplus:] synonym: "calcium alpha-(m-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "calcium bis[2-(3-phenoxyphenyl)propanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenprofen calcium" RELATED [KEGG COMPOUND:] synonym: "calcium 2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "calcium alpha-methyl-3-phenoxybenzeneacetate" RELATED [ChEBI:] synonym: "calcium (+-)-2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "anhydrous fenoprofen calcium" RELATED [ChEBI:] synonym: "C30H26CaO6" RELATED FORMULA [ChEBI:] synonym: "[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C15H14O3.Ca/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2*2-11H,1H3,(H,16,17);/q;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHUXSAWXWSTUOD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02539 "KEGG COMPOUND" xref: Reaxys:6029012 "Reaxys Registry Number" xref: ChemIDplus:34597-40-5 "CAS Registry Number" is_a: CHEBI:35156 relationship: has_part CHEBI:60566 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 [Term] id: CHEBI:5005 name: fenoprofen calcium def: "The dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding." [] synonym: "fenoprofen calcium dihydrate" RELATED [ChemIDplus:] synonym: "fenoprofen calcium salt dihydrate" RELATED [ChemIDplus:] synonym: "calcium 2-(3-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:] synonym: "fenoprofen calcium 2H2O" RELATED [ChEBI:] synonym: "calcium alpha-(m-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:] synonym: "calcium (+-)-2-(3-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:] synonym: "calcium (+-)--phenoxyhydratropate dihydrate" RELATED [ChemIDplus:] synonym: "fenoprofen calcium" RELATED INN [ChEBI:] synonym: "(+-)-alpha-methyl-3-phenoxybenzeneacetic acid calcium salt dihydrate" RELATED [ChemIDplus:] synonym: "fenoprofen calcium hydrate" RELATED [DrugBank:] synonym: "calcium 2-(m-phenoxyphenyl)propionate dihydrate" RELATED [ChEBI:] synonym: "calcium alpha-methyl-3-phenoxybenzeneacetate dihydrate" RELATED [ChEBI:] synonym: "C30H30CaO8" RELATED FORMULA [ChEBI:] synonym: "O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LZPBLUATTGKZBH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00968 "KEGG DRUG" xref: Reaxys:7614244 "Reaxys Registry Number" xref: KEGG DRUG:53746-45-5 "CAS Registry Number" xref: ChemIDplus:53746-45-5 "CAS Registry Number" xref: DrugBank:DB00573 "DrugBank" is_a: CHEBI:35505 relationship: has_part CHEBI:5010 relationship: has_role CHEBI:35475 relationship: has_role CHEBI:50629 relationship: has_role CHEBI:50630 relationship: has_role CHEBI:35493 relationship: has_role CHEBI:35481 [Term] id: CHEBI:31336 name: calcium glycerophosphate def: "An organic calcium salt having glycerol 2-phosphate(2-) as the counterion." [] synonym: "Calcium beta-glycerophosphate" RELATED [KEGG COMPOUND:] synonym: "beta-glycerophosphoric acid calcium salt" RELATED [ChEBI:] synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt" RELATED [ChemIDplus:] synonym: "Calcium Glycerophosphate" EXACT [KEGG COMPOUND:] synonym: "calcium 1,3-dihydroxypropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium beta-glycerophosphate" RELATED [ChEBI:] synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt" RELATED [ChemIDplus:] synonym: "C3H7CaO6P" RELATED FORMULA [ChEBI:] synonym: "[Ca++].OCC(CO)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHHRFSOMMCWGSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:27214-00-2 "CAS Registry Number" xref: KEGG COMPOUND:C12935 "KEGG COMPOUND" xref: Reaxys:3744916 "Reaxys Registry Number" xref: ChemIDplus:27214-00-2 "CAS Registry Number" xref: KEGG DRUG:D01488 "KEGG DRUG" is_a: CHEBI:35156 relationship: has_part CHEBI:58083 [Term] id: CHEBI:36384 name: strontium salt synonym: "Strontiumsalze" RELATED [ChEBI:] synonym: "Strontiumsalz" RELATED [ChEBI:] synonym: "strontium salts" RELATED [ChEBI:] is_a: CHEBI:36364 is_a: CHEBI:37131 [Term] id: CHEBI:24839 name: inorganic salt synonym: "anorganisches Salz" RELATED [ChEBI:] synonym: "inorganic salts" RELATED [ChEBI:] is_a: CHEBI:24835 is_a: CHEBI:24866 [Term] id: CHEBI:51529 name: halometallate salt def: "A salt where the anion is a halometallate anion." [] synonym: "halometallate salts" RELATED [ChEBI:] is_a: CHEBI:24866 relationship: has_part CHEBI:51518 [Term] id: CHEBI:51530 name: perhalometallate salt def: "A salt where the anion is a perhalometallate anion." [] synonym: "perhalometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51519 [Term] id: CHEBI:51531 name: perfluorometallate salt def: "A salt where the anion is a perfluorometallate anion." [] synonym: "perfluorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51530 is_a: CHEBI:51532 relationship: has_part CHEBI:51528 [Term] id: CHEBI:51534 name: perchlorometallate salt def: "A salt where the anion is a perchlorometallate anion." [] synonym: "perchlorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51533 is_a: CHEBI:51530 relationship: has_part CHEBI:51521 [Term] id: CHEBI:51563 name: caesium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4Cs." [] synonym: "caesium tetrachloroaurate(III)" RELATED [IUPAC:] synonym: "cesium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "caesium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "Cs[AuCl4]" RELATED [IUPAC:] synonym: "caesium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium tetrachloroaurate" RELATED [ChemIDplus:] synonym: "caesium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl4Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH.Cs/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XZYTXYUDKPBRLK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13682-60-5 "CAS Registry Number" xref: Gmelin:86136 "Gmelin Registry Number" is_a: CHEBI:51534 relationship: has_part CHEBI:30056 [Term] id: CHEBI:51564 name: potassium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4K." [] synonym: "potassium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "potassium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "K[AuCl4]" RELATED [IUPAC:] synonym: "AuCl4K" RELATED FORMULA [ChEBI:] synonym: "[K+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH.K/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JMONCQYBAMKVQQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13682-61-6 "CAS Registry Number" xref: Gmelin:17551 "Gmelin Registry Number" is_a: CHEBI:51534 relationship: has_part CHEBI:30056 [Term] id: CHEBI:51565 name: sodium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4Na." [] synonym: "sodium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "gold sodium chloride" RELATED [ChemIDplus:] synonym: "sodium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrachloroaurate(1-)" RELATED [ChemIDplus:] synonym: "tetrachloroaurate(1-) sodium" RELATED [ChemIDplus:] synonym: "gold chloride sodium" RELATED [ChemIDplus:] synonym: "sodium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "sodium chloroaurate" RELATED [ChemIDplus:] synonym: "sodium gold chloride" RELATED [ChemIDplus:] synonym: "tetrachloroauric(3+) acid, sodium salt" RELATED [ChemIDplus:] synonym: "hydrochloroauric acid, sodium salt" RELATED [ChemIDplus:] synonym: "Na[AuCl4]" RELATED [IUPAC:] synonym: "natrium tetrachloroauratum" RELATED [ChemIDplus:] synonym: "sodium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium gold(III) chloride" RELATED [ChemIDplus:] synonym: "AuCl4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPWAPCEBHEFOV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15189-51-2 "CAS Registry Number" xref: Gmelin:41458 "Gmelin Registry Number" is_a: CHEBI:51534 relationship: has_part CHEBI:30056 [Term] id: CHEBI:51566 name: rubidium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4Rb." [] synonym: "rubidium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "rubidium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "rubidium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb[AuCl4]" RELATED [IUPAC:] synonym: "rubidium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl4Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH.Rb/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SEVLWAWMCRMDAH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13682-62-7 "CAS Registry Number" xref: Gmelin:133247 "Gmelin Registry Number" is_a: CHEBI:51534 relationship: has_part CHEBI:30056 [Term] id: CHEBI:51538 name: perbromometallate salt def: "A salt where the anion is a perbromometallate anion." [] synonym: "perbromometallate salts" RELATED [ChEBI:] is_a: CHEBI:51537 is_a: CHEBI:51530 relationship: has_part CHEBI:51524 [Term] id: CHEBI:51556 name: dicaesium tetrabromochromate def: "A perbromometallate salt that has formula Br4CrCs2." [] synonym: "Cs2[CrBr4]" RELATED [IUPAC:] synonym: "dicaesium tetrabromidochromate" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromochromate(II)" RELATED [IUPAC:] synonym: "caesium tetrabromochromate(2-)" RELATED [IUPAC:] synonym: "Br4CrCs2" RELATED FORMULA [ChEBI:] synonym: "[Cs+].[Cs+].Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4BrH.Cr.2Cs/h4*1H;;;/q;;;;+2;2*+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PPPITXVBQRLMBZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:1010388 "Gmelin Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:33037 [Term] id: CHEBI:51557 name: potassium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4K." [] synonym: "potassium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrabromoaurate(III)" RELATED [ChemIDplus:] synonym: "potassium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "potassium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "K[AuBr4]" RELATED [IUPAC:] synonym: "AuBr4K" RELATED FORMULA [ChEBI:] synonym: "[K+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH.K/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GVZKACIZKAONNB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14323-32-1 "CAS Registry Number" xref: Gmelin:94574 "Gmelin Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:30329 [Term] id: CHEBI:51558 name: sodium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Na." [] synonym: "sodium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "sodium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Na[AuBr4]" RELATED [IUPAC:] synonym: "sodium gold bromide" RELATED [ChemIDplus:] synonym: "sodium tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "AuBr4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH.Na/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PMPPMRNISYJZFW-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52495-41-7 "CAS Registry Number" xref: Gmelin:168091 "Gmelin Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:30329 [Term] id: CHEBI:51559 name: caesium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Cs." [] synonym: "cesium tetrabromoaurate(III)" RELATED [ChemIDplus:] synonym: "caesium tetrabromidoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "caesium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium tetrabromoaurate" RELATED [ChemIDplus:] synonym: "caesium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cs[AuBr4]" RELATED [IUPAC:] synonym: "caesium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "AuBr4Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH.Cs/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PSIMYPAZTSWWOY-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:167573 "Gmelin Registry Number" xref: ChemIDplus:13682-59-2 "CAS Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:30329 [Term] id: CHEBI:51561 name: rubidium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Rb." [] synonym: "rubidium tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "rubidium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb[AuBr4]" RELATED [IUPAC:] synonym: "AuBr4Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH.Rb/h;4*1H;/q+3;;;;;+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VVCFEWRDPGNGSB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13464-73-8 "CAS Registry Number" xref: Gmelin:168500 "Gmelin Registry Number" is_a: CHEBI:51538 relationship: has_part CHEBI:30329 [Term] id: CHEBI:51536 name: periodometallate salt def: "A salt where the anion is a periodometallate anion." [] synonym: "periodometallate salts" RELATED [ChEBI:] is_a: CHEBI:51535 relationship: has_part CHEBI:51525 is_a: CHEBI:51530 [Term] id: CHEBI:51567 name: potassium triiodomercurate def: "A periodometallate salt that has formula HgI3K." [] synonym: "potassium triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodidomercurate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodomercurate(II)" RELATED [IUPAC:] synonym: "potassium triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodomercurate(1-)" RELATED [IUPAC:] synonym: "K[HgI3]" RELATED [IUPAC:] synonym: "HgI3K" RELATED FORMULA [ChEBI:] synonym: "[K+].I[Hg-](I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.3HI.K/h;3*1H;/q+2;;;;+1/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=VFWHGZWRMXRJRV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:107673 "Gmelin Registry Number" xref: ChemIDplus:22330-18-3 "CAS Registry Number" is_a: CHEBI:51536 relationship: has_part CHEBI:36569 [Term] id: CHEBI:51568 name: dipotassium tetraiodomercurate def: "A periodometallate salt that has formula HgI4K2." [] synonym: "mercury potassium iodide" RELATED [ChemIDplus:] synonym: "potassium iodomercurate" RELATED [ChemIDplus:] synonym: "potassium tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "K2[HgI4]" RELATED [IUPAC:] synonym: "dipotassium tetraiodomercurate(2-)" RELATED [ChemIDplus:] synonym: "mercuric potassium iodide" RELATED [ChemIDplus:] synonym: "potassium tetraiodomercurate" RELATED [ChemIDplus:] synonym: "potassium tetraiodomercurate(II)" RELATED [IUPAC:] synonym: "Kaliumtetraiodomercurat(II)" RELATED [ChEBI:] synonym: "reactivo de Nessler" RELATED [ChEBI:] synonym: "potassium tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nessler's reagent" RELATED [ChEBI:] synonym: "mercury(II) potassium iodide" RELATED [ChemIDplus:] synonym: "potassium mercuric iodide" RELATED [ChemIDplus:] synonym: "potassium tetraiodidomercurate" EXACT IUPAC_NAME [IUPAC:] synonym: "Channing's solution" RELATED [ChemIDplus:] synonym: "Nesslers Reagenz" RELATED [ChEBI:] synonym: "HgI4K2" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].I[Hg--](I)(I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCMAZHMYZRPID-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:37029 "Gmelin Registry Number" xref: ChemIDplus:7783-33-7 "CAS Registry Number" is_a: CHEBI:51536 relationship: has_part CHEBI:36576 [Term] id: CHEBI:51532 name: fluorometallate salt def: "A salt where the anion is an fluorometallate anion." [] synonym: "fluoridometallate salt" RELATED [ChEBI:] synonym: "fluorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51527 [Term] id: CHEBI:51533 name: chlorometallate salt def: "A salt where the anion is a chlorometallate anion." [] synonym: "chlorometallate salts" RELATED [ChEBI:] synonym: "chloridometallate salt" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51520 [Term] id: CHEBI:51535 name: iodometallate salt def: "A salt where the anion is an iodometallate anion." [] synonym: "iodidometallate salt" RELATED [ChEBI:] synonym: "iodometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51526 [Term] id: CHEBI:51537 name: bromometallate salt def: "A salt where the anion is an bromometallate anion." [] synonym: "bromometallate salts" RELATED [ChEBI:] synonym: "bromidometallate salt" RELATED [ChEBI:] is_a: CHEBI:51529 relationship: has_part CHEBI:51523 [Term] id: CHEBI:33273 name: polyatomic anion def: "An anion consisting of more than one atom." [] synonym: "polyatomic anions" RELATED [ChEBI:] is_a: CHEBI:22563 is_a: CHEBI:36358 [Term] id: CHEBI:35406 name: oxoanion alt_id: CHEBI:33274 alt_id: CHEBI:33436 def: "An oxoanion is an anion derived from an oxoacid by loss of hydron(s) bound to oxygen." [] synonym: "oxoacid anions" RELATED [ChEBI:] synonym: "oxoanions" RELATED [ChEBI:] synonym: "oxoanion" EXACT [ChEBI:] is_a: CHEBI:33273 is_a: CHEBI:25741 [Term] id: CHEBI:29067 name: carboxylic acid anion alt_id: CHEBI:23026 alt_id: CHEBI:13945 alt_id: CHEBI:13626 alt_id: CHEBI:58657 def: "The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated." [] synonym: "a carboxylate" RELATED [UniProt:] synonym: "carboxylic acid anions" RELATED [ChEBI:] synonym: "carboxylic anions" RELATED [ChEBI:] synonym: "CO2R" RELATED FORMULA [ChEBI:] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:35406 relationship: is_conjugate_base_of CHEBI:33575 [Term] id: CHEBI:33721 name: carbohydrate acid anion synonym: "carbohydrate acid anions" RELATED [ChEBI:] synonym: "carbohydrate acid anion" EXACT [ChEBI:] is_a: CHEBI:23008 is_a: CHEBI:29067 [Term] id: CHEBI:22289 name: aldaric acid anion synonym: "aldarate" RELATED [ChEBI:] synonym: "aldaric acid anions" RELATED [ChEBI:] synonym: "aldarates" RELATED [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:24576 name: hexaric acid anion synonym: "hexarates" RELATED [ChEBI:] synonym: "hexaric acid anions" RELATED [ChEBI:] synonym: "hexarate" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:48870 name: idaric acid anion alt_id: CHEBI:24764 alt_id: CHEBI:33877 synonym: "idaric acid anions" RELATED [ChEBI:] 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-) def: "An idarate(2-) that has formula C6H8O8." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-MMPJQOAZSA-L" RELATED InChIKey [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-) def: "An idarate(2-) that has formula C6H8O8." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-ORZLYADOSA-L" RELATED InChIKey [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 anion alt_id: CHEBI:33878 alt_id: CHEBI:25160 synonym: "mannaric acid anions" RELATED [ChEBI:] 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-) def: "A mannarate(2-) that has formula C6H8O8." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-LDHWTSMMSA-L" RELATED InChIKey [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-) def: "A mannarate(2-) that has formula C6H8O8." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-ZNIBRBMXSA-L" RELATED InChIKey [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 anion alt_id: CHEBI:33879 alt_id: CHEBI:26846 synonym: "altrarate" RELATED [ChEBI:] synonym: "altrarates" RELATED [ChEBI:] synonym: "altraric acid anions" RELATED [ChEBI:] synonym: "talarates" RELATED [ChEBI:] synonym: "talarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35389 name: altrarate(1-) synonym: "talarate(1-)" RELATED [ChEBI:] synonym: "hydrogen altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "talarate" 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-) def: "An altrarate(1-) that has formula C6H9O8." [] synonym: "D-talarate" RELATED [ChEBI:] synonym: "hydrogen D-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "[H+].O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-YCAKELIYSA-M" RELATED InChIKey [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-) def: "An altrarate(1-) that has formula C6H9O8." [] synonym: "L-talarate" RELATED [ChEBI:] synonym: "hydrogen L-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GJPGBQJBSA-M" RELATED InChIKey [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: "rel-(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [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-) def: "An altrarate(2-) that has formula C6H8O8." [] synonym: "(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:] synonym: "D-altrarate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-YCAKELIYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6571108 "Beilstein Registry Number" 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-) def: "An altrarate(2-) that has formula C6H8O8." [] synonym: "L-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [ChEBI:] synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GJPGBQJBSA-L" RELATED InChIKey [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 anion alt_id: CHEBI:24136 alt_id: CHEBI:33799 synonym: "galactarate" RELATED [ChEBI:] synonym: "galactaric acid anions" RELATED [ChEBI:] synonym: "galactarates" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:16537 name: galactarate(2-) alt_id: CHEBI:20944 alt_id: CHEBI:12929 alt_id: CHEBI:14285 alt_id: CHEBI:24135 def: "A galactaric acid anion that has formula C6H8O8." [] synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactarate" RELATED [UniProt:] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3909240 "Beilstein Registry Number" xref: Gmelin:1065131 "Gmelin Registry Number" is_a: CHEBI:48871 relationship: is_conjugate_base_of CHEBI:35390 is_a: CHEBI:28965 [Term] id: CHEBI:35390 name: galactarate(1-) def: "A galactaric acid anion that has formula C6H9O8." [] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-M" RELATED InChIKey [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 anion alt_id: CHEBI:33800 alt_id: CHEBI:24257 synonym: "glucaric acid anions" RELATED [ChEBI:] synonym: "glucarates" RELATED [ChEBI:] synonym: "glucarate" 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-) def: "A dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid." [] 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 is_a: CHEBI:35695 [Term] id: CHEBI:30613 name: glucarate(2-) alt_id: CHEBI:14311 alt_id: CHEBI:24256 def: "Dicarboxylate anion of glucaric acid." [] synonym: "glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "glucarate" RELATED [UniProt:] 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 def: "Dicarboxylate anion of D-glucaric acid; major species at pH 7.3." [] 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 [PDBeChem:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:407929 "Gmelin Registry Number" xref: Beilstein:3909239 "Beilstein Registry Number" xref: ChEBI:C00818 "KEGG COMPOUND" xref: PDBeChem:GKR "PDBeChem" 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:42815 alt_id: CHEBI:35454 alt_id: CHEBI:43704 def: "A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate." [] synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-ZAFYKAAXSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00679 "KEGG COMPOUND" is_a: CHEBI:28965 relationship: has_functional_parent CHEBI:30612 relationship: is_conjugate_base_of CHEBI:35453 [Term] id: CHEBI:48915 name: allaric acid anion alt_id: CHEBI:22284 alt_id: CHEBI:33876 synonym: "allarates" RELATED [ChEBI:] synonym: "allaric acid anions" 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-) def: "An allaric acid anion that has formula C6H8O8." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GNSDDBTRSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:48915 relationship: is_conjugate_base_of CHEBI:35383 [Term] id: CHEBI:25895 name: pentaric acid anion synonym: "pentarates" RELATED [ChEBI:] synonym: "pentarate" RELATED [ChEBI:] synonym: "pentaric acid anions" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:48918 name: arabinaric acid anion alt_id: CHEBI:33880 alt_id: CHEBI:22591 synonym: "arabinaric acid anions" RELATED [ChEBI:] 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-) def: "An arabinarate(2-) that has formula C5H6O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-HRFVKAFMSA-L" RELATED InChIKey [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-) def: "An arabinarate(2-) that has formula C5H6O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-PWNYCUMCSA-L" RELATED InChIKey [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 anion alt_id: CHEBI:26550 alt_id: CHEBI:33881 synonym: "ribarates" RELATED [ChEBI:] synonym: "ribaric acid anions" 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 anion alt_id: CHEBI:27336 alt_id: CHEBI:33882 synonym: "xylaric acid anions" RELATED [ChEBI:] 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 anion synonym: "tetrarates" RELATED [ChEBI:] synonym: "tetraric acid anions" RELATED [ChEBI:] synonym: "tetrarate" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:35396 name: tartaric acid anion is_a: CHEBI:33798 [Term] id: CHEBI:30929 name: 2,3-dihydroxybutanedioate alt_id: CHEBI:26850 def: "A tartaric acid anion that has formula C4H4O6." [] synonym: "2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1876435 "Beilstein Registry Number" is_a: CHEBI:35396 relationship: is_conjugate_base_of CHEBI:48929 is_a: CHEBI:61336 [Term] id: CHEBI:30928 name: meso-tartrate(2-) alt_id: CHEBI:12824 alt_id: CHEBI:25207 def: "A 2,3-dihydroxybutanedioate that has formula C4H4O6." [] synonym: "(2R,3S)-tartrate" RELATED [ChEBI:] synonym: "erythrarate" RELATED [ChEBI:] synonym: "(2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-L" RELATED InChIKey [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: "C4H4O6" RELATED FORMULA [ChEBI:] xref: Beilstein:5740673 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35397 is_a: CHEBI:30929 is_a: CHEBI:61336 [Term] id: CHEBI:30927 name: D-tartrate(2-) alt_id: CHEBI:11077 alt_id: CHEBI:18807 def: "A tartrate(2-) that has formula C4H4O6." [] synonym: "(2S,3S)-tartrate" RELATED [ChEBI:] synonym: "D-threarate" RELATED [ChEBI:] synonym: "(2S,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "(-)-tartrate" RELATED [ChEBI:] synonym: "(2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-tartrate" RELATED [UniProt:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-LWMBPPNESA-L" RELATED InChIKey [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:18711 alt_id: CHEBI:10961 def: "A tartrate(2-) that has formula C4H4O6." [] synonym: "(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-Tartrate" RELATED [KEGG COMPOUND:] synonym: "(+)-tartrate" RELATED [ChEBI:] synonym: "L-threarate" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "(2R,3R)-tartrate" RELATED [ChEBI:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:87-69-4 "CAS Registry Number" xref: KEGG COMPOUND:C00898 "KEGG COMPOUND" xref: Gmelin:305937 "Gmelin Registry Number" xref: Beilstein:3906378 "Beilstein Registry Number" 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 def: "A tartaric acid anion that has formula C4H5O6." [] 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=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A tartrate(1-) that has formula C4H5O6." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-M" RELATED InChIKey [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-) def: "A tartrate(1-) that has formula C4H5O6." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-LWMBPPNESA-M" RELATED InChIKey [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-) def: "A 3-carboxy-2,3-dihydroxypropanoate that has formula C4H5O6." [] synonym: "hydrogen (2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [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 def: "A meso-tartrate(1-) that has formula C4H5O6." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [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 def: "A meso-tartrate(1-) that has formula C4H5O6." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326916 "Gmelin Registry Number" is_a: CHEBI:35400 relationship: is_enantiomer_of CHEBI:48930 [Term] id: CHEBI:24961 name: ketoaldonate synonym: "ketoaldonate" EXACT [ChEBI:] synonym: "ketoaldonates" RELATED [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:16064 name: keto-3-deoxy-D-manno-octulosonate alt_id: CHEBI:58643 alt_id: CHEBI:11789 alt_id: CHEBI:11787 alt_id: CHEBI:20005 alt_id: CHEBI:59447 def: "A ketoaldonate that has formula C8H13O8." [] synonym: "keto-3-deoxy-D-manno-oct-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-manno-octulosonate" RELATED [UniProt:] synonym: "3-deoxyoctulosonate" RELATED [ChEBI:] synonym: "C8H13O8" RELATED FORMULA [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KYQCXUMVJGMDNG-SHUUEZRQSA-M" RELATED InChIKey [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:57961 alt_id: CHEBI:19534 def: "A fuconate that has formula C6H9O5." [] synonym: "2-dehydro-3-deoxy-L-fuconate" EXACT [UniProt:] synonym: "3,6-dideoxy-L-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-IMJSIDKUSA-M" RELATED InChIKey [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 def: "A galactonate that has formula C6H9O7." [] synonym: "D-tagatosonate" RELATED [ChEBI:] synonym: "D-lyxo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-UZBSEBFBSA-M" RELATED InChIKey [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:19524 alt_id: CHEBI:11553 alt_id: CHEBI:11554 alt_id: CHEBI:19531 alt_id: CHEBI:19525 alt_id: CHEBI:1054 alt_id: CHEBI:11545 def: "An arabinonate that has formula C5H7O5." [] 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 [KEGG COMPOUND:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-VKHMYHEASA-M" RELATED InChIKey [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:19536 alt_id: CHEBI:1063 alt_id: CHEBI:11555 alt_id: CHEBI:19532 alt_id: CHEBI:17238 alt_id: CHEBI:11557 def: "A ketoaldonate that has formula C5H7O5." [] synonym: "3-deoxy-L-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-GSVOUGTGSA-M" RELATED InChIKey [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:12115 alt_id: CHEBI:20560 alt_id: CHEBI:2047 def: "A ketoaldonate that has formula C6H9O6." [] synonym: "2-deoxy-D-threo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UCYNJPYWOSFBAT-CVYQJGLWSA-M" RELATED InChIKey [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 def: "A xylonate that has formula C5H7O6." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NKOHBIIOWAKHMF-GBXIJSLDSA-M" RELATED InChIKey [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:33987 alt_id: CHEBI:21617 alt_id: CHEBI:12579 alt_id: CHEBI:12471 def: "A member of the N-acetylneuraminates that has formula C11H18NO9." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-LUWBGTNYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:21619 relationship: is_conjugate_base_of CHEBI:17012 [Term] id: CHEBI:27438 name: N-acetylneuraminic acid 9-phosphate alt_id: CHEBI:21618 alt_id: CHEBI:7215 def: "An amino sugar phosphate that has formula C11H20NO12P." [] synonym: "5-acetamido-3,5-dideoxy-9-phosphono-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-9-phosphono-D-glycero-D-galacto-2-nonulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylneuraminate 9-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H20NO12P" 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)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQMNIXJSBCSNCI-LUWBGTNYSA-N" RELATED InChIKey [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-acetylneuraminate alt_id: CHEBI:12450 alt_id: CHEBI:21568 synonym: "N-acetyl-O-acetylneuraminates" RELATED [ChEBI:] synonym: "N-acetyl-O-acetylneuraminate" EXACT [UniProt:] is_a: CHEBI:21619 [Term] id: CHEBI:29006 name: N-acetyl-4-O-acetylneuraminate alt_id: CHEBI:12440 alt_id: CHEBI:58646 alt_id: CHEBI:59449 alt_id: CHEBI:21495 def: "Conjugate base of N-acetyl-4-O-acetylneuraminic acid." [] 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-acetylneuraminate" EXACT [UniProt:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBIMVQYUKOENY-XAGGSGLKSA-M" RELATED InChIKey [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:7107 alt_id: CHEBI:21497 def: "A N-acetyl-O-acetylneuraminate that has formula C13H20NO10." [] 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]1C(OC(C)=O)C(O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DUOKWMWKFGDUDQ-ZXQYLZRESA-M" RELATED InChIKey [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:21499 alt_id: CHEBI:7108 def: "A N-acetyl-O-acetylneuraminate that has formula C13H20NO10." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NYWZBRWKDRMPAS-GRRZBWEESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04017 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:21500 is_a: CHEBI:29065 [Term] id: CHEBI:58397 name: N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide dianion def: "The dicarboxylate anion of N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide." [] synonym: "C67H111N4O39R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:18163 is_a: CHEBI:21619 is_a: CHEBI:28965 [Term] id: CHEBI:58857 name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-beta-D-glucosyl-(1<->1)-ceramide anion synonym: "C50H85N3O26R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:51013 is_a: CHEBI:21619 [Term] id: CHEBI:57832 name: 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol(1-) def: "The carboxylate anion of a 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol." [] synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol" RELATED [UniProt:] synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anion" RELATED [ChEBI:] synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anions" RELATED [ChEBI:] synonym: "C22H32NO18R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16599 is_a: CHEBI:21619 is_a: CHEBI:35757 [Term] id: CHEBI:57646 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide anion def: "The carboxylate anion of N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." [] synonym: "C50H85N3O26R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16121 is_a: CHEBI:21619 is_a: CHEBI:35757 [Term] id: CHEBI:29025 name: N-glycoloylneuraminate alt_id: CHEBI:21729 alt_id: CHEBI:7286 def: "A N-acylneuraminate that has formula C11H18NO10." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJKUWYYUZCUJX-PGIATKPXSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03410 "KEGG COMPOUND" is_a: CHEBI:21663 [Term] id: CHEBI:25505 name: neuraminate def: "A member of the neuraminates that has formula C9H16NO8." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BQINXKOTJQCISL-GRCPKETISA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25506 relationship: is_conjugate_base_of CHEBI:27851 [Term] id: CHEBI:22651 name: ascorbate def: "A ketoaldonate that is the conjugate base of ascorbic acid." [] relationship: has_role 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 def: "The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants." [] synonym: "L-ascorbate(1-)" RELATED [ChEBI:] synonym: "L-ascorbate" EXACT [UniProt:] synonym: "L-ascorbic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Vitamin C" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ascorbate" EXACT [KEGG COMPOUND:] synonym: "Ascorbate" RELATED [KEGG COMPOUND:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:18450228 "PubMed citation" xref: CiteXplore:19162177 "PubMed citation" xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:18678913 "PubMed citation" 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 relationship: has_role CHEBI:27314 [Term] id: CHEBI:33549 name: uronate alt_id: CHEBI:27250 alt_id: CHEBI:27251 synonym: "uronates" RELATED [ChEBI:] synonym: "uronate" EXACT [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:24591 name: hexuronate alt_id: CHEBI:60934 def: "A uronate obtained via deprotonation of the carboxy group of any hexuronic acid." [] synonym: "hexuronate" EXACT [ChEBI:] synonym: "hexuronides" RELATED [ChEBI:] synonym: "hexuronates" RELATED [ChEBI:] synonym: "hexuronide" RELATED [ChEBI:] is_a: CHEBI:33549 [Term] id: CHEBI:33900 name: tagaturonate synonym: "tagaturonates" RELATED [ChEBI:] is_a: CHEBI:24591 [Term] id: CHEBI:17886 name: D-tagaturonate alt_id: CHEBI:13026 alt_id: CHEBI:58493 alt_id: CHEBI:4252 alt_id: CHEBI:59451 alt_id: CHEBI:21098 def: "Conjugate base of D-tagaturonic acid." [] synonym: "D-tagaturonate" EXACT [UniProt:] synonym: "D-arabino-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagaturonate" EXACT [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=IZSRJDGCGRAUAR-WDCZJNDASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3907133 "Beilstein Registry Number" 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:20936 alt_id: CHEBI:12927 synonym: "D-fructuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24112 relationship: is_conjugate_base_of CHEBI:20937 [Term] id: CHEBI:59863 name: D-fructofuranuronate def: "The conjugate base of D-fructofuranuronic acid." [] synonym: "D-lyxo-hex-5-ulofuranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructuronate" RELATED [UniProt:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-XDJBDKDSSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:4126 is_a: CHEBI:16849 [Term] id: CHEBI:59882 name: alpha-D-fructuronate def: "The alpha-anomer of D-fructuronate." [] synonym: "alpha-D-fructofuranuronate" RELATED [ChEBI:] synonym: "C6H9O7" 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=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-SYXVZTBSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5270986 "Beilstein Registry Number" is_a: CHEBI:59863 relationship: is_conjugate_base_of CHEBI:47948 [Term] id: CHEBI:59883 name: beta-D-fructuronate def: "The beta-anomer of D-fructuronate." [] synonym: "beta-D-fructofuranuronate" RELATED [ChEBI:] synonym: "alpha-D-lyxo-hex-5-ulofuranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" 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=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-SHPLCBCASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5270988 "Beilstein Registry Number" is_a: CHEBI:59863 relationship: is_conjugate_base_of CHEBI:47949 [Term] id: CHEBI:59881 name: keto-D-fructuronate def: "The straight-chain keto form of D-fructuronate." [] synonym: "(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate" RELATED [IUPAC:] synonym: "keto-D-fructuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=IZSRJDGCGRAUAR-WISUUJSJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4138715 "Beilstein Registry Number" is_a: CHEBI:16849 relationship: is_conjugate_base_of CHEBI:47950 [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 def: "A digalacturonate that has formula C12H16O13." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IGSYEZFZPOZFNC-MMGXBETBSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28737 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 is_a: CHEBI:25696 is_a: CHEBI:27252 [Term] id: CHEBI:12952 name: aldehydo-D-galacturonate def: "A galacturonate that has formula C6H9O7." [] synonym: "D-galacturonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galacturonate" RELATED [KEGG COMPOUND:] synonym: "D-galacturonate" RELATED [UniProt:] 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=1S/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:] synonym: "InChIKey=IAJILQKETJEXLJ-RSJOWCBRSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00333 "KEGG COMPOUND" is_a: CHEBI:24175 relationship: is_conjugate_base_of CHEBI:47962 [Term] id: CHEBI:33903 name: glucuronates is_a: CHEBI:24591 is_a: CHEBI:25696 is_a: CHEBI:27252 [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:21013 alt_id: CHEBI:12975 synonym: "D-glucuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucuronate" EXACT [KEGG COMPOUND:] synonym: "Glucuronate" RELATED [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] xref: ChEBI:C00191 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:4178 is_a: CHEBI:24297 [Term] id: CHEBI:28504 name: dTDP-D-glucuronate alt_id: CHEBI:10523 alt_id: CHEBI:23552 def: "A glucuronate that has formula C16H24N2O17P2." [] 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: "Cc1cn([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)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WNUWWHMCMPDGLG-NESOPGPVSA-K" RELATED InChIKey [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:5428 alt_id: CHEBI:14318 is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 [Term] id: CHEBI:17707 name: glucuronoxylan D-glucuronate alt_id: CHEBI:5429 alt_id: CHEBI:24305 alt_id: CHEBI:14319 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:9817 alt_id: CHEBI:13454 alt_id: CHEBI:22109 def: "A glucuronate that has formula C17H24N3O18P2." [] synonym: "UDP-N-acetyl-D-glucosaminouronate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "C17H24N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-ACRSNYEWSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04573 "KEGG COMPOUND" is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 is_a: CHEBI:35262 relationship: is_conjugate_base_of CHEBI:52775 [Term] id: CHEBI:28547 name: D-glucuronate 1-phosphate alt_id: CHEBI:4179 alt_id: CHEBI:21014 def: "A carbohydrate acid anion that is the conjugate base of D-glucuronic acid 1-phosphate, arising from selective deprotonation of the carboxy function." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05385 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15748 relationship: is_conjugate_base_of CHEBI:35145 is_a: CHEBI:33721 [Term] id: CHEBI:17117 name: 5-dehydro-4-deoxy-D-glucuronate alt_id: CHEBI:12118 alt_id: CHEBI:20562 alt_id: CHEBI:11985 alt_id: CHEBI:58267 alt_id: CHEBI:2049 def: "The anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid." [] synonym: "5-Dehydro-4-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "4-Deoxy-L-threo-5-hexosulose uronate" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-L-threo-hex-5-ulosuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5R)-4,5-dihydroxy-2,6-dioxohexanoate" RELATED [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-UCORVYFPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04053 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17782 is_a: CHEBI:33903 [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 def: "A guluronate that has formula C6H9O7." [] 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=1S/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:] synonym: "InChIKey=IAJILQKETJEXLJ-SQOUGZDYSA-M" RELATED InChIKey [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 def: "An iduronate that has formula C6H9O7." [] 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=1S/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:] synonym: "InChIKey=IAJILQKETJEXLJ-SKNVOMKLSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33820 relationship: is_conjugate_base_of CHEBI:28481 [Term] id: CHEBI:17683 name: UDP-L-iduronic acid alt_id: CHEBI:22107 alt_id: CHEBI:9815 alt_id: CHEBI:13492 def: "An iduronate that has formula C15H22N2O18P2." [] synonym: "uridine 5'-[3-(L-idopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-iduronate" RELATED [KEGG COMPOUND:] synonym: "UDP-L-iduronic acid" EXACT [UniProt:] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-NATFVASJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02330 "KEGG COMPOUND" is_a: CHEBI:24768 relationship: has_functional_parent CHEBI:47903 relationship: is_conjugate_acid_of CHEBI:58233 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:13004 alt_id: CHEBI:57687 alt_id: CHEBI:21063 def: "A mannuronate that has formula C6H9O7." [] synonym: "D-Mannuronate" EXACT [KEGG COMPOUND:] synonym: "D-mannuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannuronate" EXACT [UniProt:] 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=1S/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:] synonym: "InChIKey=IAJILQKETJEXLJ-MBMOQRBOSA-M" RELATED InChIKey [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:22299 name: aldonate synonym: "aldonate" EXACT [ChEBI:] synonym: "aldonates" RELATED [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:33760 name: hexonate synonym: "aldohexonates" RELATED [ChEBI:] synonym: "hexonate" EXACT [ChEBI:] synonym: "hexonates" 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:12928 alt_id: CHEBI:57910 alt_id: CHEBI:20938 def: "The conjugate base of D-fuconic acid; major species at pH 7.3." [] synonym: "6-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fuconate" EXACT [UniProt:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-MGCNEYSASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6115580 "Beilstein Registry Number" is_a: CHEBI:24115 relationship: is_conjugate_base_of CHEBI:16824 [Term] id: CHEBI:21291 name: L-fuconate def: "A fuconate that has formula C6H11O6." [] synonym: "L-Fuconate" EXACT [KEGG COMPOUND:] synonym: "6-deoxy-L-galactonate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-RSJOWCBRSA-M" RELATED InChIKey [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 def: "A galactosaminate that has formula C6H12NO6." [] synonym: "2-amino-2-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-SQOUGZDYSA-M" RELATED InChIKey [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 def: "A galactonate compound having D-configuration." [] synonym: "D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00880 "KEGG COMPOUND" is_a: CHEBI:24148 relationship: is_conjugate_base_of CHEBI:16534 relationship: is_enantiomer_of CHEBI:53071 [Term] id: CHEBI:28655 name: N-acetyl-D-galactosaminate alt_id: CHEBI:21607 alt_id: CHEBI:7200 def: "A galactonate that has formula C8H12NO7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-MVIOUDGNSA-M" RELATED InChIKey [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:53071 name: L-galactonate synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RGHNJXZEOKUKBD-RSJOWCBRSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:24148 relationship: is_conjugate_base_of CHEBI:37425 relationship: is_enantiomer_of CHEBI:12931 [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:12955 alt_id: CHEBI:20983 alt_id: CHEBI:20985 def: "A gluconate that has formula C6H11O7." [] synonym: "D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-M" RELATED InChIKey [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:19444 alt_id: CHEBI:11503 alt_id: CHEBI:20992 alt_id: CHEBI:12960 def: "A carbohydrate acid anion that has formula C6H12NO6." [] 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: "C6H12NO6" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-TXICZTDVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17784 relationship: has_functional_parent CHEBI:18391 is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:58269 [Term] id: CHEBI:16808 name: 2-dehydro-D-gluconate alt_id: CHEBI:58512 alt_id: CHEBI:11559 alt_id: CHEBI:59504 alt_id: CHEBI:1066 alt_id: CHEBI:19539 def: "Conjugate base of 2-dehydro-D-gluconic acid." [] 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: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-JJYYJPOSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3907127 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:27469 is_a: CHEBI:35179 is_a: CHEBI:24966 [Term] id: CHEBI:11449 name: 2,5-didehydro-D-gluconate alt_id: CHEBI:58428 def: "Conjugate base of 2,5-didehydro-D-gluconic acid." [] synonym: "2,5-Didehydro-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "D-threo-2,5-hexodiulosonate" RELATED [ChEBI:] synonym: "D-threo-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-didehydro-D-gluconate" EXACT [UniProt:] synonym: "2-Dehydro-L-idonate" RELATED [KEGG COMPOUND:] synonym: "2,5-diketo-D-gluconate" RELATED [ChEBI:] synonym: "2,5-diketogluconate" RELATED [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RXMWXENJQAINCC-DMTCNVIQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3671140 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18281 relationship: has_functional_parent CHEBI:18391 is_a: CHEBI:35179 [Term] id: CHEBI:16863 name: 6-phospho-D-gluconate alt_id: CHEBI:12232 def: "Conjugate base of 6-phospho-D-gluconic acid." [] synonym: "6-O-phosphono-D-gluconate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:48928 is_a: CHEBI:33721 relationship: is_conjugate_acid_of CHEBI:58759 [Term] id: CHEBI:38439 name: N-acetyl-D-glucosaminate alt_id: CHEBI:12454 alt_id: CHEBI:57960 alt_id: CHEBI:38438 def: "The conjugate base of N-acetyl-D-glucosaminic acid; major species at pH 7.3." [] synonym: "N-Acetyl-D-glucosaminate" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-D-glucosaminate" EXACT [UniProt:] synonym: "2-acetamido-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-DBRKOABJSA-M" RELATED InChIKey [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 adduct synonym: "D-gluconate adduct" EXACT [ChEBI:] synonym: "D-gluconate adducts" RELATED [ChEBI:] is_a: CHEBI:33804 [Term] id: CHEBI:28312 name: chlorhexidine gluconate alt_id: CHEBI:23112 alt_id: CHEBI:3615 def: "A D-gluconate adduct that has formula C34H54Cl2N10O14." [] synonym: "chlorhexidine D-digluconate" RELATED [ChemIDplus:] synonym: "Peridex" RELATED [KEGG DRUG:] synonym: "Hibiclens" RELATED [KEGG DRUG:] synonym: "chlorhexidine di-D-gluconate" RELATED [ChemIDplus:] synonym: "1,1'-hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate" RELATED [ChemIDplus:] synonym: "chlorhexidine gluconate" EXACT [KEGG DRUG:] synonym: "chlorhexidine digluconate" RELATED [KEGG DRUG:] synonym: "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]--D-gluconic acid (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H54Cl2N10O14" RELATED FORMULA [ChEBI:] synonym: "C22H30Cl2N10.2C6H12O7" 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YZIYKJHYYHPJIB-UUPCJSQJSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00858 "KEGG DRUG" xref: Beilstein:4348068 "Beilstein Registry Number" xref: KEGG DRUG:18472-51-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:3614 relationship: has_role CHEBI:33282 is_a: CHEBI:36683 is_a: CHEBI:20984 [Term] id: CHEBI:27502 name: quinidine D-gluconate alt_id: CHEBI:8720 alt_id: CHEBI:26495 def: "A D-gluconate adduct that has formula C26H36N2O9." [] 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@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QGCWIESYFWELEJ-URYGJEBKSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:6113959 "Beilstein Registry Number" xref: ChemIDplus:7054-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C07746 "KEGG COMPOUND" xref: KEGG COMPOUND:7054-25-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:28593 is_a: CHEBI:20984 [Term] id: CHEBI:28148 name: sodium stibogluconate alt_id: CHEBI:26716 alt_id: CHEBI:9181 def: "A D-gluconate adduct that has formula C12H35Na3H26Sb2." [] synonym: "Antimony (V) derivative of sodium gluconate" RELATED [ChemIDplus:] synonym: "Antimony sodium gluconate" RELATED [ChemIDplus:] synonym: "Stibanate" RELATED [ChemIDplus:] synonym: "Stibatin" RELATED [ChemIDplus:] synonym: "Myostibin" RELATED [ChemIDplus:] synonym: "Pentostam (TN)" RELATED [KEGG DRUG:] synonym: "Sodium stibogluconate" EXACT [KEGG DRUG:] synonym: "Stibanose" 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--water (1/9)" EXACT IUPAC_NAME [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 nonahydrate" RELATED [IUPAC:] synonym: "Stibinol" RELATED [ChemIDplus:] synonym: "C12H35Na3H26Sb2" RELATED FORMULA [ChEBI:] synonym: "C12H17O17Sb2.9H2O.3Na" RELATED FORMULA [KEGG DRUG:] 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]12([O-])OC(C(O)CO)C(O1)C(O2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YQDGWZZYGYKDLR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00582 "KEGG DRUG" xref: KEGG DRUG:16037-91-5 "CAS Registry Number" xref: ChemIDplus:16037-91-5 "CAS Registry Number" is_a: CHEBI:20984 [Term] id: CHEBI:60978 name: ketogluconate def: "A gluconate that contains a ketonic carbonyl group." [] synonym: "dehydrogluconate" RELATED [ChEBI:] synonym: "dehydrogluconates" RELATED [ChEBI:] synonym: "ketogluconates" RELATED [ChEBI:] is_a: CHEBI:33804 [Term] id: CHEBI:24966 name: keto-D-gluconate alt_id: CHEBI:60796 def: "A ketogluconate of D-configuration" [] synonym: "dehydro-D-gluconate" RELATED [ChEBI:] synonym: "dehydro-D-gluconates" RELATED [ChEBI:] is_a: CHEBI:60978 [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 def: "A gulonate that has formula C6H11O7." [] synonym: "L-Gulonate" EXACT [KEGG COMPOUND:] synonym: "L-gulonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gulonate" EXACT [UniProt:] synonym: "Gulonate" RELATED [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RGHNJXZEOKUKBD-QTBDOELSSA-M" RELATED InChIKey [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 def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O7." [] synonym: "L-xylo-hex-2-ulosonate" RELATED [IUPAC:] synonym: "L-Sorbosonate" RELATED [KEGG COMPOUND:] synonym: "2-Keto-L-gulonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-L-idonate" EXACT [KEGG COMPOUND:] synonym: "L-sorbosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-L-gulonate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-NUNKFHFFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15673 "KEGG COMPOUND" xref: KEGG COMPOUND:526-98-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17796 relationship: is_conjugate_base_of CHEBI:19543 relationship: has_functional_parent CHEBI:13115 is_a: CHEBI:35179 [Term] id: CHEBI:55447 name: 6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl\}-L-gulonate def: "The conjugate base of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid." [] synonym: "PjCHO anion" RELATED [ChEBI:] synonym: "6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate" EXACT IUPAC_NAME [IUPAC:] synonym: "PjCHO" RELATED [ChEBI:] synonym: "C21H19O14S" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/p-1/t11-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADXDKVCSBABQQD-BHJHUSPKSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33864 relationship: is_conjugate_base_of CHEBI:55446 [Term] id: CHEBI:55450 name: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate def: "The conjugate base of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid." [] synonym: "aryl sufatase-treated PjCHO" RELATED [ChEBI:] synonym: "(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-{[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "aryl sufatase-treated PjCHO (anion)" RELATED [ChEBI:] synonym: "C21H19O11" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/p-1/t12-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEEJTESQJBYIKX-MJBIGMRFSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33864 relationship: is_conjugate_base_of CHEBI:55449 [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:59531 name: F420-0(2-) def: "The dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues." [] synonym: "F420-0" RELATED [ChEBI:] synonym: "F420-0 dianion" RELATED [ChEBI:] synonym: "coenzyme F420-0 dianion" RELATED [ChEBI:] synonym: "5-O-{[(1S)-1-carboxylatoethoxy]phosphinato}-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzyme F420-0(2-)" RELATED [ChEBI:] synonym: "C19H20N3O12P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNHKLTYSDLGJSR-GQPBWUKJSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:59532 relationship: has_functional_parent CHEBI:45013 is_a: CHEBI:58944 is_a: CHEBI:26554 is_a: CHEBI:26544 is_a: CHEBI:59535 [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:21052 alt_id: CHEBI:12998 alt_id: CHEBI:58654 def: "A mannonate that has formula C6H11O7." [] synonym: "D-Mannonate" EXACT [KEGG COMPOUND:] synonym: "D-mannonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannonate" EXACT [UniProt:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RGHNJXZEOKUKBD-MBMOQRBOSA-M" RELATED InChIKey [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:13126 alt_id: CHEBI:57659 alt_id: CHEBI:58494 alt_id: CHEBI:21335 alt_id: CHEBI:6250 def: "An optically active form of idonate having L-configuration; major species at pH 7.3." [] synonym: "L-idonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-idonate" EXACT [UniProt:] synonym: "L-Idonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RGHNJXZEOKUKBD-SKNVOMKLSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:L-IDONATE "MetaCyc" xref: Beilstein:3906522 "Beilstein Registry Number" xref: KEGG COMPOUND:C00770 "KEGG COMPOUND" xref: KEGG COMPOUND:1114-17-6 "CAS Registry Number" 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:58707 alt_id: CHEBI:4095 alt_id: CHEBI:20904 def: "Conjugate base of D-altronic acid." [] synonym: "D-altronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altronate" EXACT [UniProt:] synonym: "D-Altronate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RGHNJXZEOKUKBD-AIHAYLRMSA-M" RELATED InChIKey [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: pentonate synonym: "pentonates" RELATED [ChEBI:] synonym: "aldopentonates" RELATED [ChEBI:] synonym: "pentonate" EXACT [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:58491 alt_id: CHEBI:59450 alt_id: CHEBI:20911 alt_id: CHEBI:12913 alt_id: CHEBI:4101 def: "Conjugate base of D-arabinonic acid." [] synonym: "D-arabinonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinonate" EXACT [KEGG COMPOUND:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3589753 "Beilstein Registry Number" xref: KEGG COMPOUND:C00878 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16501 relationship: is_conjugate_base_of CHEBI:20912 is_a: CHEBI:22595 [Term] id: CHEBI:16501 name: L-arabinonate alt_id: CHEBI:13074 alt_id: CHEBI:59448 alt_id: CHEBI:6179 alt_id: CHEBI:58656 alt_id: CHEBI:21228 def: "Conjugate base of L-arabinonic acid." [] synonym: "L-arabinonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinonate" EXACT [UniProt:] synonym: "L-Arabinonate" EXACT [KEGG COMPOUND:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QXKAIJAYHKCRRA-YVZJFKFKSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5512976 "Beilstein Registry Number" xref: KEGG COMPOUND:C00545 "KEGG COMPOUND" xref: KEGG COMPOUND:608-53-7 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:16157 relationship: is_conjugate_base_of CHEBI:33510 is_a: CHEBI:22595 [Term] id: CHEBI:33766 name: L-arabinonates relationship: has_functional_parent CHEBI:16501 is_a: CHEBI:22595 [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:59454 alt_id: CHEBI:4232 alt_id: CHEBI:58492 alt_id: CHEBI:21076 alt_id: CHEBI:13010 def: "Conjugate base of D-ribonic acid." [] synonym: "D-ribonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribonate" EXACT [KEGG COMPOUND:] synonym: "D-ribonate" EXACT [UniProt:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01685 "KEGG COMPOUND" xref: Beilstein:3905365 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:21077 is_a: CHEBI:33527 [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 def: "A xylonate that has formula C5H9O6." [] synonym: "D-xylonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4R)-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=1S/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:] synonym: "InChIKey=QXKAIJAYHKCRRA-FLRLBIABSA-M" RELATED InChIKey [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:33827 alt_id: CHEBI:21420 def: "A xylonate that has formula C5H9O6." [] 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=1S/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:] synonym: "InChIKey=QXKAIJAYHKCRRA-NUNKFHFFSA-M" RELATED InChIKey [ChEBI:] relationship: is_enantiomer_of CHEBI:17746 relationship: is_conjugate_base_of CHEBI:48092 is_a: CHEBI:27345 [Term] id: CHEBI:33762 name: tetronate synonym: "aldotetronates" RELATED [ChEBI:] synonym: "tetronate" EXACT [ChEBI:] synonym: "tetronates" 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 def: "A threonate that has formula C4H7O5." [] synonym: "(2S,3R)-2,3,4-trihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "THREONATE ION" RELATED [PDBeChem:] synonym: "C4H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4664613 "Beilstein Registry Number" xref: PDBeChem:THE "PDBeChem" is_a: CHEBI:15243 relationship: is_conjugate_base_of CHEBI:49059 [Term] id: CHEBI:33763 name: trionate synonym: "trionates" RELATED [ChEBI:] synonym: "aldotrionates" RELATED [ChEBI:] synonym: "trionate" EXACT [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: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 def: "A glycerate that has formula C3H5O4." [] synonym: "(2R)-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6114954 "Beilstein Registry Number" xref: Gmelin:1146853 "Gmelin Registry Number" xref: ChEBI:C00258 "KEGG COMPOUND" is_a: CHEBI:33871 relationship: is_conjugate_base_of CHEBI:32398 [Term] id: CHEBI:61304 name: phosphoglycerate def: "A glycerate in which at least one of the hydroxy groups has been phosphorylated." [] synonym: "phosphoglycerates" RELATED [ChEBI:] is_a: CHEBI:24347 [Term] id: CHEBI:19324 name: 2,3-bisphosphoglycerate def: "A phosphoglycerate that has formula C3H3O10P2." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XOHUEYCVLUUEJJ-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28907 is_a: CHEBI:61304 [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 def: "A N-acetylmuramate that has formula C11H18NO8." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-MKFCKLDKSA-M" RELATED InChIKey [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 def: "A 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose that has formula C11H18NO8." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-MDMHTWEWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10814851 "Beilstein Registry Number" is_a: CHEBI:28881 relationship: is_conjugate_base_of CHEBI:47571 [Term] id: CHEBI:58899 name: alpha-D-glucosiduronate def: "The carboxylate anion formed from an alpha-D-glucosiduronic acid" [] synonym: "C6H8O7R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:58540 name: Kdo2-lipid A(6-) def: "Hexaanion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions." [] 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-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C110H196N2O39P2" 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@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-6/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DIXUKJUHGLIZGU-OIPVZEHTSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27963 is_a: CHEBI:58945 is_a: CHEBI:33721 [Term] id: CHEBI:58658 name: alpha-D-galacturonate def: "Conjugate base of alpha-D-galacturonic acid." [] synonym: "alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" 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=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-BKBMJHBISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5747263 "Beilstein Registry Number" xref: Gmelin:331607 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33885 is_a: CHEBI:33721 [Term] id: CHEBI:58665 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-glucosylceramide(1-) def: "Conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." [] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "C56H95N3O31R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:36528 is_a: CHEBI:33721 [Term] id: CHEBI:58678 name: luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate def: "Tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3." [] synonym: "luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate" RELATED [UniProt:] synonym: "C33H31O24" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEYXZGCDWDUIKX-OFFAAIFBSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:37645 [Term] id: CHEBI:58690 name: 1,6-anhydro-N-acetyl-beta-muramate def: "Conjugate base of 1,6-anhydro-N-acetyl-beta-muramic acid." [] synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16NO7" 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=1S/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)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFEGYUMHFZOYIY-YVNCZSHWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:40666 is_a: CHEBI:33721 [Term] id: CHEBI:58705 name: N-acetyl-beta-neuraminate def: "Conjugate base of N-acetyl-beta-neuraminic acid." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO9" 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4822969 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:45744 is_a: CHEBI:33721 [Term] id: CHEBI:59200 name: (2xi)-D-gluco-heptonate def: "The carboxylate anion of (2xi)-D-gluco-heptonic acid." [] synonym: "(2xi)-D-glycero-D-gulo-heptonate" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-ido-heptonate" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-ido-heptonate(1-)" RELATED [ChEBI:] synonym: "(2xi)-D-gluco-heptonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2xi)-D-glycero-D-gulo-heptonate(1-)" RELATED [ChEBI:] synonym: "(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate" RELATED [IUPAC:] synonym: "C7H13O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWMLJOLKUYYJFJ-GASJEMHNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:59201 is_a: CHEBI:33721 [Term] id: CHEBI:58720 name: D-glucopyranuronate def: "Conjugate base of D-glucopyranuronic acid." [] synonym: "(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylate" RELATED [IUPAC:] synonym: "D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-AQKNRBDQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4189951 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:47952 is_a: CHEBI:33721 [Term] id: CHEBI:58721 name: N-acetyl-beta-muramate 6-phosphate def: "Trianion of N-acetyl-beta-muramic acid 6-phosphate arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-beta-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "C11H17NO11P" 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=1S/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)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-YVNCZSHWSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47967 is_a: CHEBI:58945 is_a: CHEBI:33721 [Term] id: CHEBI:58722 name: N-acetylmuramate 6-phosphate def: "Trianion of N-acetylmuramic acid 6-phosphate arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:] synonym: "C11H17NO11P" 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=1S/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)/p-3/t4-,6-,7-,8-,9-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-MKFCKLDKSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47968 is_a: CHEBI:33721 is_a: CHEBI:58945 [Term] id: CHEBI:58759 name: 6-phosphonatooxy-D-gluconate def: "Trianion of 6-phospho-D-gluconic acid arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "6-O-phosphonato-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O10P" 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=1S/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-3/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRSGZKFKXLSJQ-SQOUGZDYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3912778 "Beilstein Registry Number" is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:48928 relationship: is_conjugate_base_of CHEBI:16863 [Term] id: CHEBI:58770 name: N-acetyl-alpha-neuraminate 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:49026 [Term] id: CHEBI:58774 name: 3-dehydro-L-gulonate 6-phosphate synonym: "O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUIIKXSXFDPEC-LWKDLAHASA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49039 is_a: CHEBI:33721 [Term] id: CHEBI:58852 name: 5-deoxy-D-glucuronate def: "Conjugate base of 5-deoxy-D-glucuronic acid." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxy-6-oxohexanoate" RELATED [ChEBI:] synonym: "5-deoxy-D-xylo-hexuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPITTXOWHLWIEK-IWGUZYHVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50923 is_a: CHEBI:33721 [Term] id: CHEBI:57529 name: 17alpha-estradiol 3-glucosiduronate def: "Conjugate base of 17alpha-estradiol 3-glucosiduronic acid." [] synonym: "17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H31O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUOHJTRCBBDUOW-FNUZHIFDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15822 is_a: CHEBI:33721 [Term] id: CHEBI:58901 name: 2-(E)-O-feruloyl-D-galactarate(2-) def: "Dicarboxylate anion of 2-(E)-O-feruloyl-D-galactaric acid." [] synonym: "2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1ccc(O)c(OC)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZRAOXRUPYISEN-MOEPPVLCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52785 is_a: CHEBI:33721 [Term] id: CHEBI:57541 name: 2-(alpha-D-mannosyl)-D-glycerate def: "Conjugate base of 2-(alpha-D-mannosyl)-D-glyceric acid" [] synonym: "(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-mannosyl)-D-glycerate anion" RELATED [ChEBI:] synonym: "C9H15O9" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDXCFDOPXBPUJC-SAYMMRJXSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3686745 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15847 is_a: CHEBI:33721 [Term] id: CHEBI:60331 name: 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate def: "An organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group." [] synonym: "(2R)-3-hydroxy-2-[(6-O-phosphonato-alpha-D-mannopyranosyl)oxy]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-mannosyl-6-phosphate)-D-glycerate" RELATED [ChEBI:] synonym: "C9H14O12P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1063 "MetaCyc" xref: SUBMITTER:C16699 "KEGG COMPOUND" is_a: CHEBI:33721 relationship: has_functional_parent CHEBI:57541 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61001 [Term] id: CHEBI:57544 name: 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-) def: "Dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups." [] synonym: "4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactopyranuronate" RELATED [ChEBI:] synonym: "4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate dianion" RELATED [ChEBI:] synonym: "C12H14O12" RELATED FORMULA [ChEBI:] 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=1S/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)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-HFKJOTJWSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15863 is_a: CHEBI:33721 is_a: CHEBI:28965 [Term] id: CHEBI:57571 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-) def: "Dianion of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions." [] synonym: "2-acetamido-2-deoxy-4-O-sulfonato-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:] 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]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWBRFVRXCBBDEH-MUODBDBBSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:15931 [Term] id: CHEBI:57569 name: 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-) def: "Trianion of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "3-deoxy-6-O-phosphonato-D-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-keto-3-deoxy-6-phosphonato-D-gluconate(3-)" RELATED [ChEBI:] synonym: "(4S,5R)-4,5-dihydroxy-2-oxo-6-(phosphonatooxy)hexanoate" RELATED [ChEBI:] synonym: "C6H8O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPRPPOVAXRCED-WVZVXSGGSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6714585 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15925 is_a: CHEBI:33721 [Term] id: CHEBI:60040 name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-) def: "Conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue." [] synonym: "alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine" RELATED [UniProt:] synonym: "C25H41N2O19" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:17725 [Term] id: CHEBI:57650 name: 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate def: "The conjugate base of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3." [] synonym: "17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate anion" RELATED [ChEBI:] synonym: "17alpha-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H44NO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHYDXVJSMVVTCR-YWXAGLIRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16129 is_a: CHEBI:33721 [Term] id: CHEBI:57652 name: chondroitin D-glucuronate anion def: "Anionic form of chondroitin D-glucuronate arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3." [] synonym: "chondroitin D-glucuronate polyanion" RELATED [ChEBI:] synonym: "(C14H20NO11)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:16137 is_a: CHEBI:33721 is_a: CHEBI:37395 [Term] id: CHEBI:57653 name: 2-deoxy-D-gluconate def: "The conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3." [] synonym: "(3S,4R,5R)-3,4,5,6-tetrahydroxyhexanoate" RELATED [ChEBI:] synonym: "2-deoxy-D-gluconate anion" RELATED [ChEBI:] synonym: "2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PALQXFMLVVWXFD-MRKVFDINSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16138 is_a: CHEBI:33721 [Term] id: CHEBI:57655 name: 3-dehydro-L-gulonate def: "The conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3." [] synonym: "L-xylo-hex-3-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-L-gulonate anion" RELATED [ChEBI:] synonym: "(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoate" RELATED [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTAHRPBPWHCMHW-LWKDLAHASA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16142 is_a: CHEBI:33721 [Term] id: CHEBI:60055 name: dermatan 6'-sulfate anion def: "Anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3." [] synonym: "dermatan 6'-sulfate" RELATED [UniProt:] synonym: "dermatan 6'-sulfate polyanion" RELATED [ChEBI:] synonym: "(C14H19NO14S)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:55485 is_a: CHEBI:33721 [Term] id: CHEBI:60059 name: dermatan anion def: "Anionic form of dermatan arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3." [] synonym: "dermatan" RELATED [UniProt:] synonym: "dermatan polyanion" RELATED [ChEBI:] synonym: "(C14H20NO11)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:4439 is_a: CHEBI:33721 [Term] id: CHEBI:60079 name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-) def: "The conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide arising from deprotonation of the carboxy group on the N-acetylneuraminyl residue; major species at pH 7.3." [] synonym: "alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "C42H72N2O21R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:33721 is_a: CHEBI:36508 relationship: is_conjugate_base_of CHEBI:15679 [Term] id: CHEBI:57850 name: 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-) def: "The conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3." [] synonym: "3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine anion" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [UniProt:] synonym: "C14H20NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-ZTVLJYEESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16655 is_a: CHEBI:33721 [Term] id: CHEBI:60086 name: lipid A oxoanion def: "Any anion arising from deprotonation of at least one of the carboxy and/or phosphate OH groups of a lipid A derivative." [] synonym: "lipid A oxoanions" RELATED [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:33721 [Term] id: CHEBI:60085 name: phosphoethanolamine-Kdo2-lipid A(6-) def: "Hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3." [] synonym: "phosphoethanolamine-Kdo2-lipid A hexaanion" RELATED [ChEBI:] synonym: "phosphoethanolamine-Kdo2-lipid A" RELATED [UniProt:] synonym: "C112H202N3O42P3" RELATED FORMULA [ChEBI:] 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)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[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)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-6/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GSHAAWZSAOJXLM-RQBQWGHISA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:47762 [Term] id: CHEBI:61507 name: (heptosyl)2-(KDO)2-lipid A(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3." [] synonym: "(heptosyl)2-(KDO)2-lipid A" RELATED [UniProt:] synonym: "(heptosyl)2-(KDO)2-lipid A hexaanion" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:] synonym: "heptosyl-heptosyl-kdo2-lipidA" RELATED [SUBMITTER:] synonym: "C124H220N2O51P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-6/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPCMWTVGVTYIC-CFEULOSXSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-930 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61523 [Term] id: CHEBI:61502 name: heptosyl-(KDO)2-lipid A(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3." [] synonym: "heptosyl-(KDO)2-lipid A hexaanion" RELATED [ChEBI:] synonym: "L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:] synonym: "heptosyl-(KDO)2-lipid A" RELATED [UniProt:] synonym: "L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:] synonym: "C117H208N2O45P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-6/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPDZKCJEWNZSML-YOZKHJKSSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-929 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61528 [Term] id: CHEBI:61524 name: (KDO)2-(lauroyl)-lipid IVA(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3." [] synonym: "(KDO)2-(lauroyl)-lipid IVA hexaanion" RELATED [ChEBI:] synonym: "lauroyl-KDO2-lipid IV (A)" RELATED [SUBMITTER:] synonym: "(KDO)2-(lauroyl)-lipid IVA" RELATED [UniProt:] synonym: "C96H170N2O38P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVUUYJGQIVCMIU-ZODGSCPMSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:KDO2-LAUROYL-LIPID-IVA "MetaCyc" relationship: is_conjugate_base_of CHEBI:27422 is_a: CHEBI:60086 [Term] id: CHEBI:61522 name: (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3." [] synonym: "(KDO)2-lipid A, cold adapted" RELATED [SUBMITTER:] synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid A hexaanion" RELATED [ChEBI:] synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid A" RELATED [UniProt:] synonym: "C114H202N2O39P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-6/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMYMIWUIGJUAIZ-LSPGFKFTSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:KDO2-LIPID-IVA-COLD "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61556 [Term] id: CHEBI:61520 name: (KDO)2-(palmitoleoyl)-lipid IVA(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3." [] synonym: "(KDO)2-(palmitoleoyl)-lipid IVA" RELATED [UniProt:] synonym: "(KDO)2-(palmitoleoyl-myristoyl)-lipid IVA hexaanion" RELATED [ChEBI:] synonym: "C100H176N2O38P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUGOELZTMNFFOJ-MHGVWHNGSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:KDO2-PALMITOLEOYL-LIPID-IVA "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61558 [Term] id: CHEBI:61734 name: lipid IIA(3-) def: "The lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. Major microspecies at pH 7.3." [] synonym: "4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C73H136N3O26P2" RELATED FORMULA [ChEBI:] 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[C@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-3/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYGQMXOPLFWYPM-ISFHUDAKSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:10788469 "PubMed citation" xref: CiteXplore:11535604 "PubMed citation" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:61735 [Term] id: CHEBI:61997 name: glucosyl-(heptosyl)2-(KDO)2-lipid A(6-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3." [] synonym: "glucosyl-(heptosyl)2-(KDO)2-lipid A" RELATED [ChEBI:] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion" RELATED [ChEBI:] synonym: "glucosyl-(heptosyl)2-(KDO)2-lipid A hexaanion" RELATED [ChEBI:] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)" RELATED [ChEBI:] synonym: "C130H230N2O56P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-6/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMRPQNDYTAXFNB-AXIBLZMKSA-H" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-932 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62016 [Term] id: CHEBI:61998 name: glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A" [] synonym: "glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A octaanion" RELATED [ChEBI:] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A octaanion" RELATED [ChEBI:] synonym: "glucosyl-heptosyl2-KDO2-lipid A-phosphate(8-)" RELATED [ChEBI:] synonym: "D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(8-)" RELATED [ChEBI:] synonym: "C130H229N2O59P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-8/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125-,126-,129-,130-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBPUUSBSBGYHGL-DOCZPCJQSA-F" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-933 "MetaCyc" is_a: CHEBI:60086 relationship: is_conjugate_base_of CHEBI:62017 [Term] id: CHEBI:61999 name: glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A." [] synonym: "glucosyl-heptosyl3-KDO2-lipid A-phosphate(8-)" RELATED [ChEBI:] synonym: "C137H241N2O65P3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-8/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHKUHEQURQLSFA-FIFRMGKZSA-F" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-934 "MetaCyc" is_a: CHEBI:60086 [Term] id: CHEBI:62000 name: glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A." [] synonym: "glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A" RELATED [UniProt:] synonym: "glucosyl-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:] synonym: "C137H240N2O68P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133-,136-,137-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGWHDOSYAOIVFB-QZGPPVOJSA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-935 "MetaCyc" is_a: CHEBI:60086 [Term] id: CHEBI:62001 name: galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A" [] synonym: "galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A" RELATED [UniProt:] synonym: "galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:] synonym: "C143H250N2O73P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-10/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135?,136?,137?,138-,139-,142-,143-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANYWVBWOMFKRSV-ZYKHTJCRSA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-936 "MetaCyc" is_a: CHEBI:60086 [Term] id: CHEBI:62002 name: galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate." [] synonym: "galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate" RELATED [UniProt:] synonym: "galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:] synonym: "C149H260N2O78P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140?,141?,142?,143?,144-,145-,148-,149-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCHCLYNSYWDAGC-PZKDYKGPSA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-937 "MetaCyc" is_a: CHEBI:60086 [Term] id: CHEBI:62003 name: galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate." [] synonym: "galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate" RELATED [UniProt:] synonym: "galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate(10-)" RELATED [ChEBI:] synonym: "C155H270N2O83P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNFPUONWCBGXPM-AZUGHDOASA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-938 "MetaCyc" is_a: CHEBI:60086 [Term] id: CHEBI:62004 name: lipid A-core(10-) def: "A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of lipid A-core." [] synonym: "lipid A-core" RELATED [UniProt:] synonym: "C162H282N2O89P4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-10/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151?,152?,153?,154?,155?,156-,157-,158?,161-,162-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEMLXOTXCUORFY-NZHZZWMVSA-D" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-939 "MetaCyc" is_a: CHEBI:60086 [Term] id: CHEBI:60189 name: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-) def: "The dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid." [] synonym: "4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonate dianion" RELATED [ChEBI:] synonym: "4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate dianion" RELATED [ChEBI:] synonym: "4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate(2-)" RELATED [ChEBI:] synonym: "4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate dianion" RELATED [ChEBI:] synonym: "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [UniProt:] synonym: "4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonate(2-)" RELATED [ChEBI:] synonym: "C12H14O12" RELATED FORMULA [ChEBI:] 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=1S/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)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-GAWNPARCSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:27450 [Term] id: CHEBI:60065 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-) def: "Conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3." [] synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(<->)-ceramide" RELATED [UniProt:] synonym: "C42H72N2O21R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15681 is_a: CHEBI:33721 [Term] id: CHEBI:60073 name: N-acylneuraminate def: "Conjugate base of an N-acylneuraminic acid arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "N-acylneuraminate cation" RELATED [ChEBI:] synonym: "N-acylneuraminate" EXACT [UniProt:] synonym: "5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15NO9R" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:16498 [Term] id: CHEBI:57767 name: mono(glucosyluronic acid)bilirubin(2-) def: "Dicarboxylate anion of mono(glucosyluronic acid)bilirubin; major species at pH 7.3." [] synonym: "mono(glucosyluronic acid)bilirubin dianion" RELATED [ChEBI:] synonym: "1-O-{3-[8-(carboxylatoethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H42N4O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBDURHEPGRPSR-GEADQAOESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:16427 [Term] id: CHEBI:57839 name: 3-dehydro-2-deoxy-D-gluconate def: "The conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3." [] synonym: "2-deoxy-D-erythro-hex-3-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-2-deoxy-D-gluconate(1-)" RELATED [ChEBI:] synonym: "3-dehydro-2-deoxy-D-gluconate cation" RELATED [ChEBI:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNLFCQPCBQQMHK-XINAWCOVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16622 is_a: CHEBI:33721 [Term] id: CHEBI:57878 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) def: "Dianion of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3." [] synonym: "2-acetamido-2-deoxy-6-O-sulfonato-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJZTFINDCQRGP-ZTVLJYEESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:16735 [Term] id: CHEBI:57897 name: 1-phosphonato-alpha-D-glucuronate(3-) def: "Trianion of 1-phospho-alpha-D-glucuronic acid arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3." [] synonym: "1-phosphonato-alpha-D-glucuronate" RELATED [ChEBI:] synonym: "1-phosphonato-alpha-D-glucuronate trianion" RELATED [ChEBI:] synonym: "alpha-D-glucuronate 1-phosphate" RELATED [ChEBI:] synonym: "1-O-phosphonato-alpha-D-glucuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O10P" RELATED FORMULA [ChEBI:] 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=1S/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-3/t1-,2-,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-QIUUJYRFSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3701785 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16787 is_a: CHEBI:33721 is_a: CHEBI:58945 [Term] id: CHEBI:57989 name: 2-dehydro-3-deoxy-D-galactonate def: "The conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3." [] synonym: "3-deoxy-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-galactonate(1-)" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-galactonate anion" RELATED [ChEBI:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAMZTWLKIDIOP-NQXXGFSBSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3665507 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17028 is_a: CHEBI:33721 [Term] id: CHEBI:57990 name: 2-dehydro-3-deoxy-D-gluconate def: "The conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3." [] synonym: "2-dehydro-3-deoxy-D-gluconate anion" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-gluconate(1-)" RELATED [ChEBI:] synonym: "3-deoxy-D-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAMZTWLKIDIOP-WVZVXSGGSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16794308 "PubMed citation" xref: Reaxys:6697389 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17032 is_a: CHEBI:33721 [Term] id: CHEBI:58008 name: 2-carboxylato-D-arabinitol(1-) def: "The conjugate base of 2-carboxy-D-arabinitol; major species at pH 7.3." [] synonym: "2-C-(hydroxymethyl)-D-ribonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxylato-D-arabinitol anion" RELATED [ChEBI:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XONDRGRALZTVKD-ZMIZWQJLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17077 is_a: CHEBI:33721 [Term] id: CHEBI:58041 name: heparosan N-sulfate L-iduronate polyanion def: "A polyanijonic form of heparosan N-sulfate L-iduronic acid arising from global deprotonation of the carboxy and N-sulfo groups; major species at pH 7.3." [] synonym: "poly[(1->4)-(alpha-L-idopyranosyluronate)-(1->4)-2-deoxy-2-sulfonatoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23NO13S" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17174 is_a: CHEBI:33721 is_a: CHEBI:61660 [Term] id: CHEBI:58052 name: UDP-alpha-D-glucuronate(3-) def: "Trianion of UDP-alpha-D-glucuronic acid arising from deprotonation of the carboxy and diphosphate OH groups; major species at pH 7.3." [] synonym: "UDP-alpha-D-glucuronate trianion" RELATED [ChEBI:] synonym: "C15H19N2O18P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-LXQIFKJMSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17200 is_a: CHEBI:59737 is_a: CHEBI:33721 [Term] id: CHEBI:58081 name: dTDP-D-galacturonate(3-) def: "Trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3." [] synonym: "thymidine 5'-[3-(D-galactopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-galacturonate trianion" RELATED [ChEBI:] synonym: "C16H21N2O17P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([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)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WNUWWHMCMPDGLG-PCKFEYPISA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17262 is_a: CHEBI:59737 is_a: CHEBI:33721 [Term] id: CHEBI:58098 name: 2-dehydro-3-deoxy-D-glucarate(2-) def: "Dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3." [] synonym: "2-dehydro-3-deoxy-D-glucarate" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-glucarate dianion" RELATED [ChEBI:] synonym: "3-deoxy-D-erythro-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-OKKQSCSOSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17305 is_a: CHEBI:33721 [Term] id: CHEBI:58118 name: L-rhamnonate def: "The conjugate base of L-rhamnonic acid; major species at pH 7.3." [] synonym: "L-rhamnonate(1-)" RELATED [ChEBI:] synonym: "L-rhamnonate anion" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-QMKXCQHVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17357 is_a: CHEBI:33721 [Term] id: CHEBI:58143 name: 5-dehydro-D-gluconate def: "The conjugate base of 5-dehydro-D-gluconic acid; major species at pH 7.3." [] synonym: "D-xylo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydro-D-gluconate anion" RELATED [ChEBI:] synonym: "5-dehydro-D-gluconate(1-)" RELATED [ChEBI:] synonym: "5-dehydro-D-gluconate" EXACT [UniProt:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=IZSRJDGCGRAUAR-MROZADKFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17426 is_a: CHEBI:33721 [Term] id: CHEBI:58150 name: 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-) def: "Trianion of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups; major species at pH 7.3." [] synonym: "2-deoxy-3-O-(D-glucopyranosyluronate)-6-O-sulfonato-2-(sulfonatoamino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine trianion" RELATED [ChEBI:] synonym: "C12H18NO17S2" RELATED FORMULA [ChEBI:] 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=1S/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)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPMVGCTWVCEFA-STDISIGGSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17446 is_a: CHEBI:33721 is_a: CHEBI:58958 is_a: CHEBI:61660 [Term] id: CHEBI:58157 name: 2-O-caffeoylglucarate(2-) def: "Dicarboxylate anion of 2-O-caffeoylglucaric acid; major species at pH 7.3." [] synonym: "2-O-caffeoylglucarate" RELATED [ChEBI:] synonym: "2-O-caffeoylglucarate dianion" RELATED [ChEBI:] synonym: "2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O11" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMIXKOJEIRRAJW-CDEBNWADSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17470 is_a: CHEBI:33721 is_a: CHEBI:28965 [Term] id: CHEBI:58185 name: 2-carboxylato-D-arabinitol 1-phosphate(3-) def: "Trianion of 2-carboxy-D-arabinitol 1-phosphate arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3." [] synonym: "2-C-[(phosphonooxy)methyl]-D-ribonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxylato-D-arabinitol 1-phosphate trianion" RELATED [ChEBI:] synonym: "2-carboxylato-D-arabinitol 1-phosphate" RELATED [ChEBI:] synonym: "C6H10O10P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJTMIRNFEXKGMS-ZMIZWQJLSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17541 is_a: CHEBI:33721 is_a: CHEBI:58945 [Term] id: CHEBI:58186 name: 1-phosphonato-alpha-D-galacturonate(3-) def: "Trianion of 1-phospho-alpha-D-galacturonic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] synonym: "1-phosphonato-alpha-D-galacturonate trianion" RELATED [ChEBI:] synonym: "1-phosphonato-alpha-D-galacturonate" RELATED [ChEBI:] synonym: "D-galacturonate 1-phosphate" RELATED [ChEBI:] synonym: "D-galacturonate 1-phosphate(3-)" RELATED [ChEBI:] synonym: "1-O-phosphonato-alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O10P" RELATED FORMULA [ChEBI:] 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=1S/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-3/t1-,2+,3+,4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-DTEWXJGMSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17543 is_a: CHEBI:33721 is_a: CHEBI:58945 [Term] id: CHEBI:58187 name: alginate def: "The ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3." [] synonym: "(alginate)n" RELATED [ChEBI:] synonym: "alginate anion" RELATED [ChEBI:] synonym: "(C12H14O12)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17548 is_a: CHEBI:33721 is_a: CHEBI:60164 [Term] id: CHEBI:58230 name: 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-) def: "A carbohydrate acid anion arising from deprotonation of both carboxy groups of 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid; major species at pH 7.3." [] synonym: "2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranuronate" RELATED [IUPAC:] synonym: "beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(beta-D-glucopyranosyluronate)-D-glucuronate" RELATED [ChEBI:] synonym: "2-(beta-D-glucopyranosyluronate)-D-glucuronate dianion" RELATED [ChEBI:] synonym: "C12H16O13" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMNADAQGVSDVMI-CCLDAEICSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17676 is_a: CHEBI:33721 is_a: CHEBI:28965 [Term] id: CHEBI:58233 name: UDP-L-iduronate(3-) def: "A triply-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3." [] synonym: "UDP-L-iduronate" RELATED [ChEBI:] synonym: "UDP-L-iduronate trianion" RELATED [ChEBI:] synonym: "C15H19N2O18P2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-NATFVASJSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17683 is_a: CHEBI:33721 is_a: CHEBI:59737 [Term] id: CHEBI:58268 name: UDP-N-acetyl-beta-D-mannosaminouronate(3-) def: "A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-beta-D-mannosaminouronic acid; major species at pH 7.3." [] synonym: "UDP-N-acetyl-beta-D-mannosaminouronate trianion" RELATED [ChEBI:] synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:] 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]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-GWOJABOKSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:59737 is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:17783 [Term] id: CHEBI:58287 name: heparosan-N-sulfate D-glucuronate def: "A carbohydrate acid anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3." [] synonym: "(C12H17NO13S)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17831 is_a: CHEBI:33721 [Term] id: CHEBI:58298 name: 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-) def: "A triply-charged carbohydrate acid anion obtained via deprotonation of the carboxy and phosphate OH groups of 6-phospho-2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3." [] synonym: "6-phosphonato-2-dehydro-3-deoxy-D-galactate" RELATED [ChEBI:] synonym: "6-phosphonato-2-dehydro-3-deoxy-D-galactate trianion" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [ChEBI:] synonym: "3-deoxy-6-O-phosphonato-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPRPPOVAXRCED-NQXXGFSBSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:17981470 "PubMed citation" xref: Reaxys:6714584 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17860 is_a: CHEBI:33721 is_a: CHEBI:58945 [Term] id: CHEBI:57441 name: 2,3-diketogulonate def: "A dioxo monocarboxylic acid anion that is the conjugate base of 2,3-diketogulonic acid, and the major species at pH 7.3." [] synonym: "L-threo-hexo-2,3-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diketo-L-gulonate" RELATED [ChEBI:] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dioxo-L-gulonate(1-)" RELATED [ChEBI:] synonym: "2,3-dioxo-L-gulonic" RELATED [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJQWCDSAOUMKSE-STHAYSLISA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506998 "PubMed citation" xref: CiteXplore:16698813 "PubMed citation" xref: CiteXplore:17222174 "PubMed citation" xref: Beilstein:3907464 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15622 is_a: CHEBI:35979 is_a: CHEBI:36059 is_a: CHEBI:33721 [Term] id: CHEBI:58368 name: 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-) def: "A carbohydrate acid anion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3." [] synonym: "8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate trianion" RELATED [ChEBI:] synonym: "8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate" RELATED [ChEBI:] synonym: "3-deoxy-8-O-phosphonato-D-manno-oct-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12O11P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTNBXJBOAIDPME-SHUUEZRQSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:18069 is_a: CHEBI:58945 [Term] id: CHEBI:58371 name: 2-dehydro-3-deoxy-L-rhamnonate def: "A carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-L-rhamnonic acid; major species at pH 7.3." [] synonym: "2-dehydro-3-deoxy-L-rhamnonate anion" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-L-rhamnonate" EXACT [UniProt:] synonym: "2-dehydro-3-deoxy-L-rhamnonate(1-)" RELATED [ChEBI:] synonym: "3,6-dideoxy-L-erythro-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-IUYQGCFVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18078 is_a: CHEBI:33721 [Term] id: CHEBI:58378 name: 2-dehydro-3-deoxy-D-fuconate def: "A carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3,6-dideoxy-D-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-fuconate(1-)" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-fuconate anion" RELATED [ChEBI:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-QWWZWVQMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18104 is_a: CHEBI:33721 [Term] id: CHEBI:58385 name: luteolin 7-O-beta-D-glucosiduronate def: "A carbohydrate acid anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "luteolin 7-O-beta-D-glucosiduronate anion" RELATED [ChEBI:] synonym: "luteolin 7-O-beta-D-glucosiduronate(1-)" RELATED [ChEBI:] synonym: "C21H17O12" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSUOKLTVXQRUSG-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18128 is_a: CHEBI:33721 [Term] id: CHEBI:58388 name: heparan sulfate alpha-D-glucosaminide polyanion def: "A carbohydrate acid anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide; major species at pH 7.3." [] synonym: "C6H12NO5(C12H15NO18S3)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18137 is_a: CHEBI:33721 is_a: CHEBI:61660 [Term] id: CHEBI:58394 name: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate def: "A carbohydrate acid anion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3." [] synonym: "3-deoxy-D-arabino-2-heptulosonate 7-phosphate" RELATED [ChEBI:] synonym: "7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate anion" RELATED [ChEBI:] synonym: "3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-erythro-hept-2-ulosonate 7-phosphate" RELATED [ChEBI:] synonym: "7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate(1-)" RELATED [ChEBI:] synonym: "C7H10O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJWIPEXIFFQAQZ-PUFIMZNGSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:9149659 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:18150 is_a: CHEBI:33721 is_a: CHEBI:58945 [Term] id: CHEBI:61038 name: fondaparinux(10-) def: "The carbohydrate acid anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux." [] synonym: "methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H43N3O49S8" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KANJSNBRCNMZMV-ABRZTLGGSA-D" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:61033 [Term] id: CHEBI:61283 name: baicalin(1-) def: "The carbohydrate acid anion that is the conjugate base of baicalin." [] synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "baicalin" RELATED [UniProt:] synonym: "baicalein 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "5,6,7-trihydroxyflavone-7-O-beta-D-glucuronate" RELATED [JCBN:] synonym: "5,6,7-trihydroxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "C21H17O11" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10724177 "PubMed citation" is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:2981 [Term] id: CHEBI:61284 name: scutellarin(1-) def: "The carbohydrate acid anion that is the conjugate base of scutellarin." [] synonym: "scutellarein 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "scutellarin" RELATED [UniProt:] synonym: "5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17O12" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJSISFGPUUYILV-ZFORQUDYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10724177 "PubMed citation" is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:61278 [Term] id: CHEBI:61285 name: wogonin 7-O-beta-D-glucuronate def: "The carbohydrate acid anion that is the conjugate base of wogonin 7-O-beta-D-glucuronide." [] synonym: "5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "C22H19O11" RELATED FORMULA [ChEBI:] synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-1/t15-,16-,17+,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNOHXHDWGCMVCO-NTKSAMNMSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:10724177 "PubMed citation" is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:61282 [Term] id: CHEBI:61496 name: alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-) def: "An organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3." [] synonym: "N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose undecaprenyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose" RELATED [SUBMITTER:] synonym: "lipid III" RELATED [SUBMITTER:] synonym: "ManNAcA-GlcNAc-Fuc4NAc-pyrophosphorylundecaprenol" RELATED [SUBMITTER:] synonym: "ManNAcA-GlcNAc-Fuc4NAc-PP-lipid" RELATED [SUBMITTER:] synonym: "4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(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]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C55-PP-GlcNAc-ManNAcA-Fuc4NAc" RELATED [SUBMITTER:] synonym: "C79H126N3O22P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\\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)CCC=C(C)C)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-3/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSONHUYFSWYIME-QSIPGKSISA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C55-PP-GLCNAC-MANNACA-FUC4NAC "MetaCyc" is_a: CHEBI:58945 is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:61533 [Term] id: CHEBI:61495 name: beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-) def: "An organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3." [] synonym: "2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(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]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "lipid II(3-)" RELATED [SUBMITTER:] synonym: "C55-PP-GlcNAc-ManNAcA(3-)" RELATED [SUBMITTER:] synonym: "beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate" RELATED [UniProt:] synonym: "N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate undecaprenyl pyrophosphate(3-)" RELATED [ChEBI:] synonym: "Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate(3-)" RELATED [SUBMITTER:] synonym: "ManNAcA-GlcNAc-PP-lipid(3-)" RELATED [SUBMITTER:] synonym: "ManNAcA-GlcNAc-pyrophosphorylundecaprenol(3-)" RELATED [SUBMITTER:] synonym: "C71H113N2O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\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)CCC=C(C)C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGGNUSEBUZFTR-YETNCWQZSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C55-PP-GLCNAC-MANNACA "MetaCyc" is_a: CHEBI:58945 is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:61561 [Term] id: CHEBI:61674 name: oroxylin A 7-O-beta-D-glucuronate def: "The carbohydrate acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide." [] synonym: "5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "oroxylin 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronate" RELATED [ChEBI:] synonym: "C22H19O11" RELATED FORMULA [ChEBI:] synonym: "COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/p-1/t16-,17-,18+,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXIPXNZUEQYPLZ-QSUZLTIMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:61670 [Term] id: CHEBI:61698 name: L-ascorbate 6-phosphate(3-) def: "The carbohydrate acid anion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3." [] synonym: "L-ascorbate-6-phosphate" RELATED [ChEBI:] synonym: "(2S)-2-[(2R)-4-hydroxy-3-oxido-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ascorbate 6-phosphate" RELATED [ChEBI:] synonym: "L-ascorbate 6-phosphate" RELATED [UniProt:] synonym: "L-ascorbate-6-phosphate(3-)" RELATED [ChEBI:] synonym: "C6H6O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIENGQUGHPTFGC-JLAZNSOCSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:L-ASCORBATE-6-PHOSPHATE "MetaCyc" is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:61701 [Term] id: CHEBI:61757 name: beta-L-Ara4N-(KDO)2-lipid IVA(4-) def: "The carbohydrate acid anion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3." [] synonym: "C89H159N3O40P2" RELATED FORMULA [ChEBI:] 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@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-4/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVGFRSPDCVBFZ-FMIAHSSQSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:10788469 "PubMed citation" xref: CiteXplore:11535604 "PubMed citation" is_a: CHEBI:33721 relationship: is_conjugate_base_of CHEBI:61755 is_a: CHEBI:58945 [Term] id: CHEBI:35693 name: dicarboxylic acid anion synonym: "dicarboxylic acid anion" EXACT [ChEBI:] synonym: "dicarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:35695 name: dicarboxylic acid monoanion synonym: "dicarboxylic acid monoanions" RELATED [ChEBI:] is_a: CHEBI:35693 [Term] id: CHEBI:35694 name: cyclobutane-1,1-dicarboxylate(1-) def: "A dicarboxylic acid monoanion that has formula C6H7O4." [] synonym: "1-carboxycyclobutanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hcbdca(-)" RELATED [ChEBI:] synonym: "hydrogen cyclobutane-1,1-dicarboxylate" RELATED [ChEBI:] synonym: "Hcbdca" RELATED [IUPAC:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-M" RELATED InChIKey [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:35906 alt_id: CHEBI:30922 def: "A dicarboxylic acid monoanion that has formula C5H7O4." [] 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=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid." [] synonym: "5-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carbamoylbutyrate" RELATED [ChEBI:] synonym: "4-carbamoylbutanoate" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFMAONWNTUZEW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_base_of CHEBI:24326 is_a: CHEBI:37622 is_a: CHEBI:35757 [Term] id: CHEBI:16769 name: 2-oxoglutaramate alt_id: CHEBI:11637 alt_id: CHEBI:19746 def: "A 2-oxo monocarboxylic acid anion that has formula C5H6NO4." [] synonym: "alpha-ketoglutaramate" RELATED [ChemIDplus:] synonym: "5-amino-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 2-oxo monocarboxylic acid anion that has formula C6H8NO4." [] synonym: "5-(methylamino)-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO4" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOIJYNHJLPUMNX-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 4-oxo monocarboxylic acid anion that has formula C5H6NO4." [] 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=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGKYJAWJZICPEX-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid." [] synonym: "2-ketoglutarate" RELATED [ChEBI:] 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=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2159365 "Gmelin Registry Number" xref: Reaxys:4132418 "Reaxys 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 is_a: CHEBI:35695 [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-) def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid." [] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_base_of CHEBI:17084 relationship: is_conjugate_acid_of CHEBI:11596 is_a: CHEBI:35695 [Term] id: CHEBI:30920 name: 3-hydroxy-3-methylglutarate(1-) def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid." [] 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=1S/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:] synonym: "InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_acid_of CHEBI:17325 relationship: is_conjugate_base_of CHEBI:16831 is_a: CHEBI:35695 [Term] id: CHEBI:17774 name: pimelate(1-) alt_id: CHEBI:20708 alt_id: CHEBI:12209 alt_id: CHEBI:2175 def: "A dicarboxylic acid monoanion that has formula C7H11O4." [] synonym: "6-carboxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen pimelate" RELATED [ChEBI:] synonym: "Pimelate" RELATED [KEGG COMPOUND:] synonym: "C7H11O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-M" RELATED InChIKey [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 def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-ZPUQHVIOSA-M" RELATED InChIKey [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 def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C(O)=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 2,3,5-trichloro-cis,cis-muconate(1-) that has formula C6H2Cl3O4." [] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 is_a: CHEBI:38427 relationship: is_tautomer_of CHEBI:38426 [Term] id: CHEBI:19283 name: diphenate(1-) def: "A dicarboxylic acid monoanion that has formula C14H9O4." [] 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-c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A dicarboxylic acid monoanion that has formula C4H3O4." [] synonym: "3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxyacrylate" RELATED [IUPAC:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A hydrogen butenedioate that has formula C4H3O4." [] synonym: "hydrogen fumarate" RELATED [ChEBI:] synonym: "(2E)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "(2E)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:325290 "Gmelin Registry Number" xref: Beilstein:1906438 "Beilstein 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-) def: "A hydrogen butenedioate that has formula C4H3O4." [] synonym: "(2Z)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hmale" RELATED [IUPAC:] synonym: "(2Z)-3-carboxyacrylate" 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=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3537457 "Beilstein Registry Number" xref: Gmelin:325289 "Gmelin 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 def: "A thiomalate(1-) that has formula C4H5O4S." [] 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=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A thiomalate(1-) that has formula C4H5O4S." [] 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=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] 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=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A quinolinate(1-) that has formula C7H4NO4." [] 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=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A quinolinate(1-) that has formula C7H4NO4." [] 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=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:562526 "Gmelin Registry Number" is_a: CHEBI:46828 relationship: is_tautomer_of CHEBI:46832 [Term] id: CHEBI:46835 name: dipicolinate(1-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] 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=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A lutidinate(1-) that has formula C7H4NO4." [] synonym: "2-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxyisonicotinate" RELATED [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(ccn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A lutidinate(1-) that has formula C7H4NO4." [] 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=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:46841 relationship: is_tautomer_of CHEBI:46840 [Term] id: CHEBI:46862 name: cinchomeronate(1-) synonym: "hydrogen pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen cinchomeronate" RELATED [ChEBI:] 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 def: "A cinchomeronate(1-) that has formula C7H4NO4." [] synonym: "4-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxynicotinate" RELATED [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A cinchomeronate(1-) that has formula C7H4NO4." [] synonym: "3-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxyisonicotinate" RELATED [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cnccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An isocinchomeronate(1-) that has formula C7H4NO4." [] 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=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An isocinchomeronate(1-) that has formula C7H4NO4." [] synonym: "6-carboxynicotinate" RELATED [IUPAC:] synonym: "2-carboxypyridine-5-carboxylate" RELATED [ChEBI:] 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=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1570387 "Gmelin Registry Number" is_a: CHEBI:46870 relationship: is_tautomer_of CHEBI:46872 [Term] id: CHEBI:46878 name: dinicotinate(1-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] synonym: "5-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxynicotinate" RELATED [IUPAC:] synonym: "hydrogen dinicotinate" RELATED [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A dicarboxylic acid monoanion that has formula C2HO4." [] 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=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:49515 "Gmelin Registry Number" xref: Beilstein:3601755 "Beilstein 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-) def: "A dicarboxylic acid monoanion that has formula C6H9O4." [] synonym: "hexanedioic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "5-carboxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen adipate" RELATED [ChEBI:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904589 "Beilstein Registry Number" xref: Gmelin:326744 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30832 relationship: is_conjugate_acid_of CHEBI:17128 [Term] id: CHEBI:30861 name: methylmalonate(1-) def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid." [] 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=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:142213 "Gmelin Registry Number" xref: Beilstein:5499681 "Beilstein Registry Number" xref: Reaxys:5499681 "Reaxys Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30860 relationship: is_conjugate_acid_of CHEBI:17453 [Term] id: CHEBI:30844 name: hydroxymalonate(1-) def: "A dicarboxylic acid monoanion that has formula C3H3O5." [] 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=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:17649 relationship: has_functional_parent CHEBI:30795 relationship: is_conjugate_base_of CHEBI:16513 [Term] id: CHEBI:30795 name: malonate(1-) def: "A dicarboxylic acid monoanion that has formula C3H3O4." [] synonym: "HOOC-CH2-COO(-)" RELATED [ChEBI:] synonym: "Malonic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "Hmalo" RELATED [IUPAC:] synonym: "carboxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904186 "Beilstein Registry Number" xref: Gmelin:324637 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30794 relationship: is_conjugate_acid_of CHEBI:15792 [Term] id: CHEBI:30843 name: oxomalonate(1-) def: "A dicarboxylic acid monoanion that has formula C3HO5." [] 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=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:325478 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30842 relationship: is_conjugate_acid_of CHEBI:17121 relationship: has_functional_parent CHEBI:30795 [Term] id: CHEBI:58957 name: carboxylatoacetyl group def: "The substituent group formed from malonate(1-) ion." [] synonym: "C3H2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30795 [Term] id: CHEBI:30804 name: isophthalate(1-) def: "A dicarboxylic acid monoanion that has formula C8H5O4." [] synonym: "3-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen isophthalate" RELATED [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1947083 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30802 relationship: is_conjugate_acid_of CHEBI:30803 [Term] id: CHEBI:30779 name: succinate(1-) def: "A dicarboxylic acid monoanion that has formula C4H5O4." [] synonym: "HOOC-CH2-CH2-COO(-)" RELATED [ChEBI:] synonym: "hydrogen succinate" RELATED [ChEBI:] synonym: "Butanedioic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "3-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904279 "Beilstein Registry Number" xref: Gmelin:325292 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:30031 relationship: is_conjugate_base_of CHEBI:15741 [Term] id: CHEBI:30801 name: terephthalate(1-) def: "A dicarboxylic acid monoanion that has formula C8H5O4." [] synonym: "hydrogen terephthalate" RELATED [ChEBI:] synonym: "4-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328026 "Gmelin Registry Number" xref: Beilstein:3590108 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:15702 relationship: is_conjugate_acid_of CHEBI:30043 [Term] id: CHEBI:50680 name: methotrexate(1-) def: "A dicarboxylic acid monoanion that has formula C20H21N8O5." [] synonym: "(2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N8O5" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5197927 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:44185 relationship: is_conjugate_acid_of CHEBI:50681 [Term] id: CHEBI:58948 name: aryl(methyl)malonate(1-) def: "The monoanion formed by loss of a carboxylate proton from an aryl(methyl)malonic acid." [] synonym: "C4H4O4R" RELATED FORMULA [ChEBI:] synonym: "CC([*])(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:15849 relationship: is_conjugate_acid_of CHEBI:57542 [Term] id: CHEBI:58767 name: N-acetyl-LL-2,6-diaminopimelate(1-) def: "Conjugate base of N-acetyl-LL-2,6-diaminopimelic acid." [] synonym: "(2S,6S)-2-acetamido-6-azaniumylheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYVLWJXMCBZDRL-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49004 is_a: CHEBI:35695 [Term] id: CHEBI:58792 name: 2-azaniumyl-2-deoxyisochorismate def: "Conjugate base of 2-amino-2-deoxyisochorismic acid." [] synonym: "(5S,6S)-6-azaniumyl-5-[(1-carboxylatoethenyl)oxy]cyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKLGKGPAZUNROU-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49197 is_a: CHEBI:35695 [Term] id: CHEBI:59512 name: cilastatin(1-) def: "The anion resulting from the removal of a proton from a carboxylic acid group of cilastatin." [] synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC:] synonym: "(2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cilastatin anion" RELATED [ChEBI:] synonym: "C16H25N2O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8168990 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:3697 [Term] id: CHEBI:15602 name: (2S)-2-[(R)-1-carboxyethylamino]pentanoate alt_id: CHEBI:18545 alt_id: CHEBI:10865 alt_id: CHEBI:186 def: "A dicarboxylic acid monoanion that has formula C8H14NO4." [] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(1R)-1-carboxyethyl]-L-norvalinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}valerate" RELATED [ChEBI:] synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [ChEBI:] synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [UniProt:] synonym: "(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate" RELATED [KEGG COMPOUND:] synonym: "C8H14NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDDRMIFTJHJGD-RITPCOANSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06326 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:49259 is_a: CHEBI:35695 relationship: is_tautomer_of CHEBI:58799 [Term] id: CHEBI:59774 name: cromoglycate(1-) def: "The monocarboxylate anion of cromoglycic acid." [] synonym: "C23H15O11" RELATED FORMULA [ChEBI:] synonym: "OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:59773 relationship: is_conjugate_acid_of CHEBI:59039 [Term] id: CHEBI:28965 name: dicarboxylic acid dianion alt_id: CHEBI:23689 alt_id: CHEBI:38711 alt_id: CHEBI:23688 synonym: "dicarboxylates" RELATED [ChEBI:] synonym: "dicarboxylates" RELATED [ChEBI:] synonym: "dicarboxylic acid dianions" RELATED [ChEBI:] synonym: "dicarboxylic acid dianion" EXACT [ChEBI:] synonym: "dicarboxylate" RELATED [ChEBI:] is_a: CHEBI:35693 is_a: CHEBI:38716 [Term] id: CHEBI:61509 name: N-acetyl-L-2-aminoadipate(2-) def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3." [] synonym: "N-acetyl-L-2-aminoadipate dianion" RELATED [ChEBI:] synonym: "(2S)-2-acetamidohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-L-aminoadipate" RELATED [SUBMITTER:] synonym: "N-acetyl-L-2-aminoadipate" RELATED [UniProt:] synonym: "C8H11NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTTGAAZKBNZDCZ-LURJTMIESA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:N2-ACETYL-ALPHA-AMIN "MetaCyc" xref: KEGG COMPOUND:C12986 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:31885 is_a: CHEBI:59874 is_a: CHEBI:28965 [Term] id: CHEBI:15775 name: 3-oxoadipate(2-) alt_id: CHEBI:1631 alt_id: CHEBI:11870 alt_id: CHEBI:20162 def: "A dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid." [] synonym: "3-oxoadipate" RELATED [UniProt:] synonym: "3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxoadipate" RELATED [KEGG COMPOUND:] synonym: "3-Keto-adipate" RELATED [KEGG COMPOUND:] synonym: "C6H6O5" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:11212454 "Reaxys Registry Number" xref: KEGG COMPOUND:C00846 "KEGG COMPOUND" xref: ChEBI:c0100 "UM-BBD compID" relationship: has_functional_parent CHEBI:17128 relationship: is_conjugate_base_of CHEBI:37440 is_a: CHEBI:28965 [Term] id: CHEBI:11408 name: 2,3,4,5-tetrahydrodipicolinate(2-) def: "A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid." [] synonym: "2,3,4,5-tetrahydrodipicolinate" RELATED [UniProt:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36167 relationship: is_conjugate_base_of CHEBI:32976 is_a: CHEBI:28965 [Term] id: CHEBI:16845 name: (S)-2,3,4,5-tetrahydrodipicolinate(2-) alt_id: CHEBI:21189 alt_id: CHEBI:6152 alt_id: CHEBI:13042 def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." [] 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 [KEGG COMPOUND:] synonym: "(S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [IUBMB:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03972 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:864 is_a: CHEBI:11408 relationship: is_enantiomer_of CHEBI:10965 [Term] id: CHEBI:10965 name: (R)-2,3,4,5-tetrahydrodipicolinate(2-) def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." [] synonym: "(R)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:] synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [UniProt:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=CXMBCXQHOXUCEO-SCSAIBSYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:11408 relationship: is_enantiomer_of CHEBI:16845 [Term] id: CHEBI:16967 name: (Z)-5-oxohex-2-enedioate alt_id: CHEBI:18817 alt_id: CHEBI:12416 alt_id: CHEBI:12038 def: "A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid." [] synonym: "(2Z)-5-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-5-oxohex-2-enedioate" EXACT [ChEBI:] synonym: "gamma-oxalocrotonate" RELATED [ChEBI:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEDHTCVMHDXRH-IWQZZHSRSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03453 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25781 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:32808 [Term] id: CHEBI:32813 name: N-amidino-L-aspartate alt_id: CHEBI:21669 alt_id: CHEBI:12488 def: "A guanidine that has formula C5H7N3O4." [] synonym: "(2S)-2-carbamimidamidobutanedioate" RELATED [IUPAC:] synonym: "N-carbamimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N3O4" RELATED FORMULA [ChEBI:] synonym: "NC(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:28965 is_a: CHEBI:24436 relationship: is_conjugate_base_of CHEBI:17072 [Term] id: CHEBI:14148 name: dihydrodipicolinate(2-) def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of any dihydrodipicolinic acid." [] synonym: "dihydrodipicolinate" RELATED [UniProt:] relationship: has_functional_parent CHEBI:36167 is_a: CHEBI:28965 [Term] id: CHEBI:11421 name: 2,3-dihydrodipicolinate(2-) def: "A dihydrodipicolinate(2-) that has formula C7H5NO4." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A 2,3-dihydrodipicolinate(2-) that has formula C7H5NO4." [] synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydropyridine-2,6-dicarboxylate" RELATED [IUBMB:] synonym: "(S)-2,3-dihydrodipicolinate" RELATED [UniProt:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03340 "KEGG COMPOUND" is_a: CHEBI:11421 relationship: is_conjugate_base_of CHEBI:18042 [Term] id: CHEBI:15592 name: 3-isopropylmalate(2-) alt_id: CHEBI:11843 alt_id: CHEBI:20094 alt_id: CHEBI:11760 def: "A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid." [] synonym: "2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:35114 relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:28965 [Term] id: CHEBI:35121 name: (2R,3S)-3-isopropylmalate(2-) alt_id: CHEBI:35120 alt_id: CHEBI:1565 def: "A 3-isopropylmalate(2-) that has formula C7H10O5." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04411 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:43468 is_a: CHEBI:15592 [Term] id: CHEBI:16338 name: 4-hydroxy-L-glutamate(2-) alt_id: CHEBI:11998 alt_id: CHEBI:20389 def: "A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid." [] synonym: "4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "C5H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03079 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:32812 is_a: CHEBI:59814 is_a: CHEBI:28965 [Term] id: CHEBI:16923 name: N-formyl-L-aspartate(2-) alt_id: CHEBI:21708 alt_id: CHEBI:12503 def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid." [] synonym: "N-formyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(formylamino)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MQUUQXIFCBBFDP-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:59874 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:48429 [Term] id: CHEBI:16953 name: N-acetyl-L-aspartate(2-) alt_id: CHEBI:7149 alt_id: CHEBI:21546 alt_id: CHEBI:12574 def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-aspartic acid." [] synonym: "(2S)-2-acetamidobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)succinate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:2250815 "Gmelin Registry Number" xref: KEGG COMPOUND:C01042 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:59874 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:21547 [Term] id: CHEBI:17503 name: N-acyl-D-glutamates(2-) alt_id: CHEBI:12478 alt_id: CHEBI:7228 def: "A doubly-charged N-acyl-D-alpha-amino acid anion resulting from removal of protons from both carboxy groups of any N-acyl-D-glutamic acid." [] synonym: "N-acyl-D-glutamate(2-)" RELATED [ChEBI:] 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 is_a: CHEBI:28965 is_a: CHEBI:59876 [Term] id: CHEBI:17652 name: 3-hydroxy-L-glutamate(2-) alt_id: CHEBI:11822 alt_id: CHEBI:20053 def: "A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid." [] synonym: "(2S)-2-amino-3-hydroxypentanedioate" RELATED [IUPAC:] synonym: "3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-AOIFVJIMSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C03066 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:32810 is_a: CHEBI:59814 is_a: CHEBI:28965 [Term] id: CHEBI:17684 name: N-formyl-L-glutamate(2-) alt_id: CHEBI:21710 alt_id: CHEBI:12504 def: "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid." [] synonym: "N-formyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(formylamino)pentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-formamidopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29988 is_a: CHEBI:28965 is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:48309 [Term] id: CHEBI:18034 name: 4-fumarylacetoacetate(2-) alt_id: CHEBI:11988 alt_id: CHEBI:20368 def: "A dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid." [] synonym: "4-fumarylacetoacetate" RELATED [ChEBI:] synonym: "4-fumarylacetoacetate dianion" RELATED [ChEBI:] synonym: "fumarylacetoacetate" RELATED [UM-BBD:] synonym: "(2E)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=GACSIVHAIFQKTC-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C01061 "KEGG COMPOUND" xref: ChEBI:c0110 "UM-BBD compID" relationship: has_functional_parent CHEBI:36280 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:30907 [Term] id: CHEBI:18317 name: N-acetyl-LL-2,6-diaminopimelate(2-) alt_id: CHEBI:21875 alt_id: CHEBI:12578 def: "A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid." [] synonym: "N6-acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N2-acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-LL-2,6-diaminopimelate" RELATED [ChEBI:] synonym: "N2-acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-LL-2,6-diaminoheptanedioate" RELATED [ChEBI:] synonym: "(2S,6S)-2-acetamido-6-aminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-acetyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-acetyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-LL-2,6-diaminopimelate dianion" RELATED [ChEBI:] synonym: "C9H14N2O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04390 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36165 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:49004 [Term] id: CHEBI:27040 name: trans-2-carboxybenzylidenepyruvate(2-) def: "A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid." [] synonym: "(E)-2-carboxybenzalpyruvate" RELATED [ChEBI:] synonym: "trans-2-carboxybenzylidenepyruvate dianion" RELATED [ChEBI:] synonym: "trans-2-carboxybenzalpyruvate" RELATED [ChEBI:] synonym: "(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:] synonym: "2-[(1E)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-carboxybenzylidenepyruvate anion" RELATED [ChEBI:] synonym: "2-[(E)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" RELATED [ChEBI:] synonym: "(E)-2-carboxybenzylidenepyruvate" RELATED [ChEBI:] synonym: "C11H6O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)\\C=C\\c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-AATRIKPKSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01275 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:28965 [Term] id: CHEBI:61706 name: dinoflagellate luciferin(2-) def: "A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin." [] synonym: "(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate" RELATED [IUPAC:] synonym: "(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHVVVWAQMRCSJ-IXXPHHLHSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:CPD-13067 "MetaCyc" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:61702 relationship: is_conjugate_base_of CHEBI:61796 [Term] id: CHEBI:61708 name: oxidized dinoflagellate luciferin(2-) def: "A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin." [] synonym: "(2S,3S,4S,5E)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate" RELATED [IUPAC:] synonym: "(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S,5E)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "oxidised dinoflagellate luciferin(2-)" RELATED [ChEBI:] synonym: "oxidized dinoflagellate luciferin" RELATED [UniProt:] synonym: "C33H36N4O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKAAOSSVJEZNU-LHYWXDRZSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:CPD-13068 "MetaCyc" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:61707 [Term] id: CHEBI:61721 name: chlorophyll b(1-) def: "The cyclic tetrapyrrole anion that is chlorophyll b protonated to pH 7.3." [] synonym: "[methyl (3S,4S)-9-ethenyl-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)phorbine-21-carboxylatato(3-)-kappaN(23),kappa(4)N(24),kappaN(25),kappaN(26)]magnesate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorophyll b" RELATED [UniProt:] synonym: "C55H69MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H70N4O6.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;/h12,25,27-33,36,40H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMNTZEAJBUMETR-YKKLGNEQSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:27888 [Term] id: CHEBI:61923 name: N-carboxy-L-methionine(2-) def: "An L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3." [] synonym: "(2S)-2-(carboxylatoamino)-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carboxymethionine(2-)" RELATED [ChEBI:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](NC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LWQBAQJPCYBWJQ-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:41696 [Term] id: CHEBI:61985 name: 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-) def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3." [] synonym: "4-carboxy-2-hydroxymuconate semialdehyde hemiacetal" RELATED [UniProt:] synonym: "2-hydroxy-2H-pyran-4,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "OC1OC(=CC(=C1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MLOJGZHQNWCBAC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:11073908 "PubMed citation" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:62011 [Term] id: CHEBI:38710 name: thiomalate(2-) synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:38708 relationship: is_conjugate_acid_of CHEBI:38715 [Term] id: CHEBI:38712 name: 2-mercaptosuccinate def: "A thiomalate(2-) that has formula C4H4O4S." [] synonym: "2-sulfanylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-mercaptobutanedioate" RELATED [ChEBI:] synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(S)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-L" RELATED InChIKey [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 is_a: CHEBI:61336 [Term] id: CHEBI:38714 name: 3-carboxy-2-sulfidopropanoate def: "A thiomalate(2-) that has formula C4H4O4S." [] 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=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:602203 "Gmelin Registry Number" is_a: CHEBI:38710 relationship: is_tautomer_of CHEBI:38712 [Term] id: CHEBI:55543 name: (R)-2-hydroxyadipate(2-) def: "The conjugate base of (R)-2-hydroxyadipic acid." [] synonym: "(2R)-2-hydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-SCSAIBSYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:55541 [Term] id: CHEBI:58443 name: (2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate def: "Tetraanionic form of (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid." [] synonym: "5-amino-N-(1,2-dicarboxylatoethyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15N4O12P" RELATED FORMULA [ChEBI:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t4?,5-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAQGHJTUZRHGAC-LBGUGVGYSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18319 is_a: CHEBI:58945 is_a: CHEBI:28965 [Term] id: CHEBI:58471 name: bis(beta-glucosyluronate)bilirubin def: "Conjugate base of bis(beta-glucosyluronic acid)bilirubin." [] 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-glucopyranuronate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H50N4O18" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18392 is_a: CHEBI:28965 [Term] id: CHEBI:58497 name: N-acyl-L-aspartate(2-) def: "Conjugate base of an N-acyl-L-aspartic acid." [] synonym: "C5H4NO5R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:21647 is_a: CHEBI:28965 [Term] id: CHEBI:58511 name: D-erythro-3-methylmalate(2-) def: "Dianion of D-erythro-3-methylmalic acid." [] synonym: "(2R,3S)-2-hydroxy-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-STHAYSLISA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27394 is_a: CHEBI:28965 [Term] id: CHEBI:58520 name: N-succinyl-L-glutamic 5-semialdehyde(2-) def: "Conjugate base of N-succinyl-L-glutamic 5-semialdehyde." [] synonym: "(2S)-2-[(3-carboxylatopropanoyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:27657 [Term] id: CHEBI:59165 name: balsalazide(2-) def: "The dianion of balsalazide." [] synonym: "5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "balsalazide dianion" RELATED [ChEBI:] synonym: "C17H13N3O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8233491 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:267413 [Term] id: CHEBI:58637 name: 2-hydroxy-6-oxonona-2,4,7-trienedioate def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid." [] synonym: "2-hydroxy-6-oxonona-2,4,7-trienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C([H])=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYZUFKKTYNLB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:31082 is_a: CHEBI:28965 [Term] id: CHEBI:61450 name: (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-) def: "A 2-hydroxy-6-oxonona-2,4,7-trienedioate having (2E,4Z,7E)-configuration." [] synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate" RELATED [UniProt:] synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate dianion" RELATED [ChEBI:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b2-1-,5-4+,7-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYZUFKKTYNLB-PFCALIJCSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58637 relationship: is_conjugate_base_of CHEBI:61467 [Term] id: CHEBI:57272 name: (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-) def: "Dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O6" 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=1S/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)/p-2/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-SCZZXKLOSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:1277 is_a: CHEBI:28965 [Term] id: CHEBI:58689 name: (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate def: "Dicarboxylate anion of (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O6" 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=1S/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)/p-2/t8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-PSASIEDQSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:39564 is_a: CHEBI:28965 [Term] id: CHEBI:58692 name: (R)-2-benzylsuccinate def: "Dicarboxylate anion of (R)-2-benzylsuccinic acid." [] synonym: "(2R)-2-benzylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-SECBINFHSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:16054 [Term] id: CHEBI:58693 name: (7R)-7-(4-carboxylatobutanamido)cephalosporanate def: "Dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid." [] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxylatobutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16N2O8S" RELATED FORMULA [ChEBI:] 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=1S/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)/p-2/t11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXUSDMGLUJZNFO-BXUZGUMPSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6831373 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:41425 is_a: CHEBI:28965 is_a: CHEBI:52440 [Term] id: CHEBI:59198 name: dichlorochromopyrrolate def: "Dicarboxylate anion of dichlorochromopyrrolic acid." [] synonym: "3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H11Cl2N3O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OAMCCJASDLMTOO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:59196 [Term] id: CHEBI:58771 name: (R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate def: "Dicarboxylate anion of (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." [] synonym: "(2R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49030 is_a: CHEBI:28965 [Term] id: CHEBI:58776 name: 2-formylglutarate(2-) def: "Dicarboxylate anion of 2-formylglutaric acid." [] synonym: "2-formylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUKFRCHLYPKSR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49075 is_a: CHEBI:28965 [Term] id: CHEBI:58777 name: 2-hydroxymethylglutarate def: "Dicarboxylate anion of 2-hydroxymethylglutaric acid." [] synonym: "2-(hydroxymethyl)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "OCC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3665811 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49077 is_a: CHEBI:28965 [Term] id: CHEBI:57412 name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate def: "Conjugate base of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid." [] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t5-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFMEOHAOCKDOL-YLWLKBPMSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15564 is_a: CHEBI:28965 [Term] id: CHEBI:59358 name: cefotetan(2-) def: "The dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan." [] synonym: "cefotetan dianion" RELATED [ChEBI:] synonym: "(6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H15N7O8S4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/b12-6-/t13?,15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5701969 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:3499 [Term] id: CHEBI:57422 name: (2R,3S)-2,3-dimethylmalate(2-) def: "Dicarboxylate anion of (2R,3S)-2,3-dimethylmalic acid." [] synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dimethylmalate" RELATED [UniProt:] synonym: "(2R,3S)-2-hydroxy-2,3-dimethylsuccinate" RELATED [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIIULQJLZEHGZ-AWFVSMACSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15582 is_a: CHEBI:28965 [Term] id: CHEBI:57423 name: (R)-2-ethylmalate(2-) def: "Dicarboxylate anion of (R)-2-ethylmalic acid." [] synonym: "(2R)-2-ethyl-2-hydroxysuccinate" RELATED [ChEBI:] synonym: "(2R)-2-ethyl-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVYGHRNLPUMVBU-ZCFIWIBFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15583 is_a: CHEBI:28965 [Term] id: CHEBI:57424 name: (R)-3,3-dimethylmalate(2-) def: "Dicarboxylate anion of (R)-3,3-dimethylmalic acid." [] synonym: "(R)-3-hydroxy-2,2-dimethylsuccinate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-2,2-dimethylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSAIICDEQGEQBK-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15587 is_a: CHEBI:28965 [Term] id: CHEBI:57425 name: 3-ethylmalate(2-) def: "Dicarboxylate anion of 3-ethylmalic acid." [] synonym: "2-ethyl-3-hydroxysuccinate" RELATED [ChEBI:] synonym: "2-ethyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUCRENBZZQKFGK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15591 is_a: CHEBI:28965 [Term] id: CHEBI:57426 name: sinapoyl (S)-malate(2-) def: "Dicarboxylate anion of sinapic acid (S)-malate ester" [] synonym: "(3S)-4-{4-[(E)-2-carboxylatovinyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate" RELATED [ChEBI:] synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoate" RELATED [ChEBI:] synonym: "(3S)-4-{4-[(E)-2-carboxylatoethenyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)acrylate" RELATED [ChEBI:] synonym: "C15H14O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b4-3+/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVOZVFTXNDIEBH-NWALNABHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15596 is_a: CHEBI:28965 [Term] id: CHEBI:57437 name: (2R,3Z)-phycocyanobilin(2-) def: "Dicarboxylate anion of (2R,3Z)-phycocyanobilin." [] synonym: "(2R,3Z)-8,12-bis(2-carboxylatoethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H36N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-NSNBCYBJSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15617 is_a: CHEBI:59252 is_a: CHEBI:28965 [Term] id: CHEBI:57438 name: (3Z)-phycoerythrobilin(2-) def: "Dicarboxylate anion of (3Z)-phycocyanobilin." [] synonym: "(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H36N4O6" RELATED FORMULA [ChEBI:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b20-7-,27-14-,29-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=CNEWLWMGPFUJPG-SEJZCTRTSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15618 is_a: CHEBI:28965 is_a: CHEBI:59252 [Term] id: CHEBI:57439 name: (3Z)-phytochromobilin(2-) def: "Dicarboxylate anion of (3Z)-phytochromobilin." [] synonym: "(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H34N4O6" RELATED FORMULA [ChEBI:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b20-7-,26-13-,27-14-,29-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=SNHIGJASYQUMKZ-IUYWKFSDSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15619 is_a: CHEBI:59252 is_a: CHEBI:28965 [Term] id: CHEBI:58793 name: 2-O-sinapoyl-D-glucarate(2-) def: "Dicarboxylate anion of 2-O-sinapoyl-D-glucaric acid." [] synonym: "2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}hexanedioate" RELATED [ChEBI:] synonym: "C17H18O12" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQQYFEOTBHJJDK-GRRSETRSSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49198 is_a: CHEBI:28965 [Term] id: CHEBI:58794 name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-) def: "Dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid." [] synonym: "2-[(1Z)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H6O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)\\C=C/c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-WAYWQWQTSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49222 is_a: CHEBI:28965 is_a: CHEBI:35903 [Term] id: CHEBI:58816 name: 2-(2-methylthioethyl)malate(2-) def: "Dicarboxylate anion of 2-(2-methylthioethyl)malic acid." [] synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]succinate" RELATED [ChEBI:] synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FZNWJRXTACKOPU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50261 is_a: CHEBI:28965 [Term] id: CHEBI:58817 name: 2-(3-methylthiopropyl)malate(2-) def: "Dicarboxylate anion of 2-(3-methylthiopropyl)malic acid." [] synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]succinate" RELATED [ChEBI:] synonym: "C8H12O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOKFRZXOVZGIN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50262 is_a: CHEBI:28965 [Term] id: CHEBI:58831 name: iminoaspartate def: "Dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid." [] synonym: "2-iminosuccinate" RELATED [ChEBI:] synonym: "2-iminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50616 is_a: CHEBI:28965 is_a: CHEBI:61336 [Term] id: CHEBI:58851 name: 2-methyl-3-oxosuccinate(2-) def: "Dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid." [] synonym: "2-methyl-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O5" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJNNMFPXAHDPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50793 is_a: CHEBI:28965 [Term] id: CHEBI:58862 name: N(2)-(3-carboxylatopropionyl)-L-citrullinate def: "Dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups." [] synonym: "(2S)-5-(carbamoylamino)-2-[(3-carboxylatopropanoyl)amino]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-(carbamoylamino)-2-(3-carboxylatopropanamido)pentanoate" RELATED [ChEBI:] synonym: "C10H15N3O6" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSZFGMMEPZVGMH-LURJTMIESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51309 is_a: CHEBI:28965 [Term] id: CHEBI:57451 name: dihydrofolate(2-) def: "Dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrofolate dianion" RELATED [ChEBI:] synonym: "C19H19N7O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZRNSSUDZOLUSN-LBPRGKRZSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15633 [Term] id: CHEBI:57452 name: 10-formyldihydrofolate(2-) def: "Dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "10-formyldihydrofolate dianion" RELATED [ChEBI:] synonym: "N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19N7O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXFQDXABPXWSTK-ZDUSSCGKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15634 is_a: CHEBI:28965 [Term] id: CHEBI:57453 name: (6S)-5,6,7,8-tetrahydrofolate(2-) def: "Dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "(6S)-5,6,7,8-tetrahydrofolate" RELATED [UniProt:] synonym: "(6S)-5,6,7,8-tetrahydrofolate dianion" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N7O6" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSTNYGQPCMXVAQ-RYUDHWBXSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:10223255 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15635 [Term] id: CHEBI:57454 name: 10-formyltetrahydrofolate(2-) def: "Dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "10-formyltetrahydrofolate dianion" RELATED [ChEBI:] synonym: "N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N7O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t11-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUFGTPPARQZWDO-YPMHNXCESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15637 is_a: CHEBI:28965 [Term] id: CHEBI:57456 name: 5-formimidoyltetrahydrofolate(2-) def: "Dianion of 5-formimidoyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formimidoyltetrahydrofolate dianion" RELATED [ChEBI:] synonym: "C20H22N8O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCWUVLPMLLBDCU-STQMWFEESA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15639 [Term] id: CHEBI:57457 name: 5-formyltetrahydrofolate(2-) def: "Dianion of 5-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formyltetrahydrofolate dianion" RELATED [ChEBI:] synonym: "C20H21N7O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVIAGPKUTFNRDU-STQMWFEESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3923649 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15640 [Term] id: CHEBI:57469 name: (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-) def: "Dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-2-(methoxycarbonylmethyl)but-2-enedioate dianion" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=MRNZYUAGJLJQAM-DUXPYHPUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15661 is_a: CHEBI:28965 [Term] id: CHEBI:57470 name: (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-) def: "Dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions." [] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioate dianion" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(\\CC([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYKYSQCLNCYQW-DUXPYHPUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15663 is_a: CHEBI:28965 [Term] id: CHEBI:57499 name: 2-oxoadipate(2-) def: "Dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups." [] synonym: "2-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15753 is_a: CHEBI:28965 is_a: CHEBI:35903 [Term] id: CHEBI:57512 name: N-acyl-D-aspartate(2-) def: "Dianion of an N-acyl-D-aspartic acid arising from deprotonation of both carboxylic acid groups." [] synonym: "C5H4NO5R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15779 is_a: CHEBI:33558 [Term] id: CHEBI:57516 name: deoxylimononate D-ring-lactone(2-) def: "Dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups." [] synonym: "deoxylimononate D-ring-lactone dianion" RELATED [ChEBI:] synonym: "2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-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]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H32O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQKCYOXFBVKBDA-DYNITIQCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15787 is_a: CHEBI:28965 [Term] id: CHEBI:57536 name: (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-) def: "Dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid." [] synonym: "(7R)-7-(5-carboxylato-5-oxopentanamido)cephalosporanate dianion" RELATED [ChEBI:] synonym: "(6R,7R)-3-(acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N2O9S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-2/t11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKRMDFPJXIVYCZ-BXUZGUMPSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15838 is_a: CHEBI:52440 is_a: CHEBI:28965 [Term] id: CHEBI:58936 name: 2,4-dihydroxyhept-2-enedioate def: "Dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid." [] synonym: "2,4-dihydroxyhept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dihydroxyhept-2-enedioate anion" RELATED [ChEBI:] synonym: "C7H8O6" RELATED FORMULA [ChEBI:] synonym: "OC(CCC([O-])=O)C=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=APNIDHDQYISZAE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:915 is_a: CHEBI:28965 [Term] id: CHEBI:57549 name: N(2)-(carboxylatoacetyl)-D-tryptophanate(2-) def: "Dicarboxylate anion of N(2)-malonyl-D-tryptophan." [] synonym: "N-(carboxylatoacetyl)-D-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-(2-carboxylatoacetamido)-3-(1H-indol-3-yl)propanoate" RELATED [ChEBI:] synonym: "(2R)-2-[(carboxylatoacetyl)amino]-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVEAWSPZRGBTSS-LLVKDONJSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15874 is_a: CHEBI:28965 [Term] id: CHEBI:57558 name: trans-2,3-epoxysuccinate(2-) def: "Dicarboxylate anion of trans-2,3-epoxysuccinic acid." [] synonym: "(2R,3R)-oxirane-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1O[C@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCEMCPAKSGRHCN-JCYAYHJZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6124722 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15900 is_a: CHEBI:28965 is_a: CHEBI:32955 relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:61336 [Term] id: CHEBI:57621 name: 2-benzylsuccinate(2-) def: "Dicarboxylate anion of 2-benzylsuccinic acid." [] synonym: "2-benzylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzylsuccinate" RELATED [ChEBI:] synonym: "2-benzylsuccinate dianion" RELATED [ChEBI:] synonym: "C11H10O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:11518482 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16054 is_a: CHEBI:28965 relationship: has_functional_parent CHEBI:30031 [Term] id: CHEBI:36986 name: mesaconate(2-) alt_id: CHEBI:19700 alt_id: CHEBI:11622 alt_id: CHEBI:14584 def: "A dicarboxylic acid dianion that has formula C5H4O4." [] synonym: "(2E)-2-methylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mesaconate" RELATED [KEGG COMPOUND:] synonym: "2-Methylfumarate" RELATED [KEGG COMPOUND:] synonym: "methylfumarate" RELATED [ChEBI:] synonym: "mesaconate" RELATED [UniProt:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C01732 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29806 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:16600 [Term] id: CHEBI:57637 name: 2-methylene-3-methylsuccinate(2-) def: "The dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3." [] synonym: "2-methylene-3-methylsuccinate dianion" RELATED [ChEBI:] synonym: "2-methyl-3-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3-methylenesuccinate" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHMLDRUVYBGK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16093 is_a: CHEBI:28965 [Term] id: CHEBI:57815 name: luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] def: "The dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]." [] synonym: "luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]" EXACT [UniProt:] synonym: "luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide](2-)" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "luteolin 7-O-[(beta-glucosiduronate)-(1->2)-(beta-glucosiduronate)]" RELATED [ChEBI:] synonym: "C27H24O18" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-2/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBBVWJQPAZYQDB-DBFWEQBMSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 is_a: CHEBI:27116 is_a: CHEBI:50018 relationship: is_conjugate_base_of CHEBI:60077 [Term] id: CHEBI:57680 name: sinapoyltartronate(2-) def: "Dicarboxylate anion of sinapoyltartronic acid." [] synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "sinapoyltartronate dianion" RELATED [ChEBI:] synonym: "C14H12O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=BILXTXFCLYPNMR-ONEGZZNKSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16210 is_a: CHEBI:28965 [Term] id: CHEBI:57698 name: 2-(acetamidomethylidene)succinate(2-) def: "Dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3." [] synonym: "2-(acetamidomethylidene)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetamidomethylidene)succinate dianion" RELATED [ChEBI:] synonym: "C7H7NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N\\C=C(\\CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=CPBSBMPDIRRVGP-HYXAFXHYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16253 is_a: CHEBI:28965 [Term] id: CHEBI:57712 name: 2-hydroxy-3-oxoadipate(2-) def: "Dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3." [] synonym: "2-hydroxy-3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-oxoadipate dianion" RELATED [ChEBI:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DVIFFQAOYQDXGL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16278 is_a: CHEBI:28965 [Term] id: CHEBI:57763 name: limonoate(2-) def: "The dicarboxylate anion of limonoic acid; major species at pH 7.3." [] synonym: "limonoate dianion" RELATED [ChEBI:] synonym: "(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxylatomethyl)-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'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H32O10" RELATED FORMULA [ChEBI:] 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)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOJQWDNWUNSRTA-MSGMIQHVSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16419 is_a: CHEBI:28965 [Term] id: CHEBI:60344 name: ferroheme b(2-) def: "Dicarboxylate anion of ferroheme b; major species at pH 7.3." [] synonym: "heme b" RELATED [UniProt:] synonym: "[3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]ferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H30FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)C2=N\\C\\1=C/c1c(C)c(C=C)c3\\C=C4/N=C(C=c5c(C)c(CCC([O-])=O)c(=C2)n5[Fe]n13)C(C=C)=C/4C" RELATED SMILES [ChEBI:] xref: SUBMITTER:PROTOHEME "MetaCyc" relationship: is_conjugate_base_of CHEBI:17627 is_a: CHEBI:58941 is_a: CHEBI:28965 [Term] id: CHEBI:57852 name: prephenate(2-) def: "Dicarboxylate anion of prephenic acid; major species at pH 7.3." [] synonym: "1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "prephenate" RELATED [ChEBI:] synonym: "prephenate dianion" RELATED [ChEBI:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWMCUPFBRFMLH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5288208 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16666 is_a: CHEBI:28965 [Term] id: CHEBI:57859 name: 5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate def: "Dicarboxylate anion of 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3." [] synonym: "5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H5NO7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATWKTZAAIUROID-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16685 is_a: CHEBI:28965 [Term] id: CHEBI:57937 name: 2-aminomuconate(2-) def: "Dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3." [] synonym: "2-aminomuconate dianion" RELATED [ChEBI:] synonym: "(2Z,4E)-2-aminohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO4" RELATED FORMULA [ChEBI:] synonym: "N\\C(=C/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRHONLCTYUYMIQ-TZFCGSKZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16886 is_a: CHEBI:28965 [Term] id: CHEBI:57979 name: 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-) def: "Dicarboxylate anion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." [] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate dianion" RELATED [ChEBI:] synonym: "4-carboxylatomuconolactone(2-)" RELATED [ChEBI:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate dianion" RELATED [ChEBI:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate(2-)" RELATED [ChEBI:] synonym: "2-carboxylato-2,5-dihydro-5-oxofuran-2-acetate" RELATED [ChEBI:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16993 is_a: CHEBI:28965 [Term] id: CHEBI:57987 name: 2-hydroxyadipate(2-) def: "Dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3." [] synonym: "2-hydroxyadipate dianion" RELATED [ChEBI:] synonym: "2-hydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyhexanedioate(2-)" RELATED [ChEBI:] synonym: "2-hydroxyhexanedioate dianion" RELATED [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "OC(CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17023 is_a: CHEBI:28965 [Term] id: CHEBI:57991 name: biliverdin(2-) def: "Dicarboxylate anion of biliverdin; major species at pH 7.3." [] synonym: "biliverdin dianion" RELATED [ChEBI:] synonym: "C33H32N4O6" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b26-13-,27-14-,28-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUVFDKTZJNUPP-BBROENKCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17033 is_a: CHEBI:59252 is_a: CHEBI:28965 [Term] id: CHEBI:57999 name: 1-carboxylatovinyl carboxylatophosphonate(3-) def: "Trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; major species at pH 7.3." [] synonym: "2-[(carboxylatophosphinato)oxy]prop-2-enoate" RELATED [ChEBI:] synonym: "1-carboxylatovinyl carboxylatophosphonate trianion" RELATED [ChEBI:] synonym: "1-carboxylatovinyl carboxylatophosphonate" RELATED [ChEBI:] synonym: "[(1-carboxylatoethenyl)oxy](oxido)phosphinecarboxylate oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O7P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUFGTSGSICQBX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17056 is_a: CHEBI:28965 is_a: CHEBI:59635 [Term] id: CHEBI:58018 name: N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-) def: "Trianion of N(5)-formyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "1-[4-({(1R)-1-[(7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-formyl-5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:] synonym: "C31H42N6O17P" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(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)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMPHWTMYCVTPKB-QZQIFXBMSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:17114 is_a: CHEBI:58945 [Term] id: CHEBI:58030 name: 5-formyl-2-hydroxyhepta-2,4-dienedioate def: "Dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3." [] synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate dianion" RELATED [ChEBI:] synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate(2-)" RELATED [ChEBI:] synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(\\CC([O-])=O)=C/C=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b5-1-,6-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=NLXIEJRQAIHYPN-IOBHVTPZSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17142 is_a: CHEBI:28965 [Term] id: CHEBI:58051 name: 4,5-dihydroxyphthalate(2-) def: "Dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3." [] synonym: "4,5-dihydroxybenzene-1,2-dicarboxylate" RELATED [ChEBI:] synonym: "4,5-dihydroxyphthalate dianion" RELATED [ChEBI:] synonym: "4,5-dihydroxyphthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(C([O-])=O)c(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBCICVNBHNLTK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17199 is_a: CHEBI:28965 [Term] id: CHEBI:58056 name: 2-methylideneglutarate(2-) def: "Dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3." [] synonym: "2-methyleneglutarate(2-)" RELATED [ChEBI:] synonym: "2-methylenepentanedioate" RELATED [ChEBI:] synonym: "2-methylenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylidenepentanedioate" RELATED [ChEBI:] synonym: "2-methyleneglutarate dianion" RELATED [ChEBI:] synonym: "2-methylideneglutarate dianion" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNNYYIZGGDCHS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17207 is_a: CHEBI:28965 [Term] id: CHEBI:58085 name: 2-isopropylmaleate(2-) def: "Dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3." [] synonym: "2-isopropylmaleate" RELATED [ChEBI:] synonym: "(2Z)-2-(propan-2-yl)but-2-enedioate" RELATED [ChEBI:] synonym: "2-isopropylmaleate dianion" RELATED [ChEBI:] synonym: "(2L)-2-isopropylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(\\C([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NJMGRJLQRLFQQX-HYXAFXHYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17275 is_a: CHEBI:28965 [Term] id: CHEBI:58117 name: (S)-2-acetamido-6-oxopimelate(2-) def: "Dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3." [] synonym: "(S)-2-acetamido-6-oxopimelate dianion" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-acetamido-6-oxopimelate" RELATED [ChEBI:] synonym: "C9H11NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVHKMLVNOXVQRH-LURJTMIESA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17355 is_a: CHEBI:28965 [Term] id: CHEBI:58139 name: 3-hydroxy-cis,cis-muconate(2-) def: "Dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3." [] synonym: "3-hydroxy-cis,cis-muconate dianion" RELATED [ChEBI:] synonym: "3-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "(2E,4Z)-3-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "OC(\\C=C/C([O-])=O)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=DLKZGMNZEDNHKO-BXTBVDPRSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17419 is_a: CHEBI:28965 [Term] id: CHEBI:58237 name: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate(2-) def: "A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3." [] synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate dianion" RELATED [ChEBI:] synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate" RELATED [ChEBI:] synonym: "rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSRJRFDIILHFC-OLQVQODUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17692 is_a: CHEBI:28965 is_a: CHEBI:36059 [Term] id: CHEBI:58265 name: 2-hydroxy-3-oxosuccinate(2-) def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3." [] synonym: "2-hydroxy-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-oxosuccinate" RELATED [ChEBI:] synonym: "2-hydroxy-3-oxosuccinate dianion" RELATED [ChEBI:] synonym: "C4H2O6" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHHUKGVZFVHED-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17778 is_a: CHEBI:28965 is_a: CHEBI:35903 is_a: CHEBI:61336 [Term] id: CHEBI:58276 name: 4-hydroxy-4-methyl-2-oxoglutarate(2-) def: "The dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3." [] synonym: "4-hydroxy-4-methyl-2-oxoglutarate" RELATED [ChEBI:] synonym: "4-hydroxy-4-methyl-2-oxoglutarate dianion" RELATED [ChEBI:] synonym: "2-hydroxy-2-methyl-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YRWAMSXHYBBHFL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:5012538 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17801 is_a: CHEBI:28965 is_a: CHEBI:35903 [Term] id: CHEBI:58304 name: 2-oxo-2H-pyran-4,6-dicarboxylate def: "A dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3." [] synonym: "2-oxo-2H-pyran-4,6-dicarboxylate dianion" RELATED [ChEBI:] synonym: "2-oxo-2H-pyran-4,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H2O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(oc(=O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VRMXCPVFSJVVCA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17872 is_a: CHEBI:28965 [Term] id: CHEBI:58337 name: 5,10-(methanylylidene)tetrahydromethanopterin(2-) def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; major species at pH 7.3." [] synonym: "5,10-(methanylylidene)tetrahydromethanopterin dianion" RELATED [ChEBI:] 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-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H41N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(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" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RANKJVUGLXUXOL-CAFBYHECSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:17975 is_a: CHEBI:28965 [Term] id: CHEBI:58346 name: 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate def: "A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3." [] synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate(2-)" RELATED [ChEBI:] synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate dianion" RELATED [ChEBI:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C(C([O-])=O)=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=QTJJMXJJLLAWNP-OMUGJNSGSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:18003 [Term] id: CHEBI:58358 name: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-) def: "A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3." [] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde dianion" RELATED [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" RELATED [ChEBI:] synonym: "(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C(=C/C=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=YOMOLPRSDGXHCY-CLLRDSTBSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:18046 [Term] id: CHEBI:60903 name: N-(4-aminobenzoyl)-L-glutamate def: "A dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid." [] synonym: "4-aminobenzoyl-glutamate" RELATED [SUBMITTER:] synonym: "N-(4-aminobenzoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "para-aminobenzoyl-glutamate" RELATED [SUBMITTER:] synonym: "p-aminobenzoyl-glutamate" RELATED [ChEBI:] synonym: "(2S)-2-[(4-aminobenzoyl)amino]pentanedioate" RELATED [IUPAC:] synonym: "N-(4-aminobenzoyl)-L-glutamic acid(2-)" RELATED [ChEBI:] synonym: "N-(4-aminobenzoyl)-L-glutamate" EXACT [UniProt:] synonym: "C12H12N2O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GADGMZDHLQLZRI-VIFPVBQESA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:8504215 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:61114 is_a: CHEBI:28965 [Term] id: CHEBI:17214 name: (2S)-2-isopropyl-3-oxosuccinate(2-) alt_id: CHEBI:11765 alt_id: CHEBI:19975 def: "A dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:1467 is_a: CHEBI:28965 [Term] id: CHEBI:13997 name: citramalate(2-) def: "A dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid." [] synonym: "2-methylmalate" RELATED [ChEBI:] synonym: "2-hydroxy-2-methylsuccinate" RELATED [ChEBI:] synonym: "2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36180 relationship: is_conjugate_base_of CHEBI:15584 is_a: CHEBI:28965 [Term] id: CHEBI:30934 name: D-citramalate(2-) alt_id: CHEBI:18562 alt_id: CHEBI:10977 def: "A citramalate(2-) that has formula C5H6O5." [] synonym: "(3R)-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-methylmalate" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-2-methylsuccinate" RELATED [IUPAC:] synonym: "D-citramalate" RELATED [KEGG COMPOUND:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=XFTRTWQBIOMVPK-RXMQYKEDSA-L" RELATED InChIKey [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:18569 alt_id: CHEBI:11039 alt_id: CHEBI:10889 alt_id: CHEBI:30937 def: "A citramalate(2-) that has formula C5H6O5." [] synonym: "(S)-2-Methylmalate" RELATED [KEGG COMPOUND:] synonym: "(3S)-Citramalate" RELATED [KEGG COMPOUND:] synonym: "L-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-hydroxy-2-methylsuccinate" RELATED [ChEBI:] synonym: "S-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-citramalate" RELATED [ChEBI:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=XFTRTWQBIOMVPK-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02614 "KEGG COMPOUND" is_a: CHEBI:13997 relationship: is_conjugate_acid_of CHEBI:29003 [Term] id: CHEBI:19418 name: 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) def: "A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid." [] synonym: "2-(acetamidomethylene)-3-(hydroxymethyl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [ChEBI:] synonym: "C8H9NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BHXUWJPOOLFBAP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:16216 is_a: CHEBI:28965 [Term] id: CHEBI:17325 name: 3-hydroxy-3-methylglutarate(2-) alt_id: CHEBI:11813 alt_id: CHEBI:20042 def: "A dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid." [] synonym: "3-hydroxy-3-methylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:CPD-547 "MetaCyc" xref: ChEBI:C03761 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:30920 is_a: CHEBI:28965 [Term] id: CHEBI:11596 name: 2-hydroxyglutarate(2-) def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid." [] 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=1S/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:] synonym: "InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5736650 "Beilstein Registry Number" xref: ChEBI:2-HYDROXYGLUTARIC_ACID "MetaCyc" xref: Reaxys:5736650 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:36149 is_a: CHEBI:28965 [Term] id: CHEBI:15801 name: (R)-2-hydroxyglutarate(2-) alt_id: CHEBI:18650 alt_id: CHEBI:10974 def: "A 2-hydroxyglutarate(2-) that has (2R)-configuration." [] synonym: "(2R)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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:] synonym: "InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:R-2-HYDROXYGLUTARATE "MetaCyc" 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:11036 alt_id: CHEBI:18738 def: "A 2-hydroxyglutarate(2-) that has (2S)-configuration." [] synonym: "(2S)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5257108 "Beilstein Registry Number" xref: ChEBI:CPD-381 "MetaCyc" xref: Reaxys:5257108 "Reaxys Registry Number" xref: ChEBI:C03196 "KEGG COMPOUND" is_a: CHEBI:11596 relationship: is_enantiomer_of CHEBI:15801 is_a: CHEBI:32797 [Term] id: CHEBI:17081 name: dimethylmaleate(2-) alt_id: CHEBI:4622 alt_id: CHEBI:14174 alt_id: CHEBI:23811 def: "A dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups." [] synonym: "(2Z)-2,3-dimethylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylmaleate" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(C([O-])=O)=C(/C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=CGBYBGVMDAPUIH-ARJAWSKDSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3664409 "Beilstein Registry Number" xref: ChEBI:DIMETHYLMAL-CPD "MetaCyc" xref: KEGG COMPOUND:488-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C00922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30780 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:23812 [Term] id: CHEBI:28107 name: 2-isopropylmalate(2-) alt_id: CHEBI:35129 alt_id: CHEBI:19595 alt_id: CHEBI:1115 def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid." [] synonym: "2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-3-hydroxyisocaproate" RELATED [ChEBI:] synonym: "2-hydroxy-2-isopropylsuccinate" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxy-4-methylpentanoate" RELATED [ChEBI:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28635 relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:28965 [Term] id: CHEBI:1178 name: (2S)-2-isopropylmalate(2-) def: "A 2-isopropylmalate(2-) that has formula C7H10O5." [] synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02504 "KEGG COMPOUND" is_a: CHEBI:28107 relationship: is_conjugate_base_of CHEBI:35128 [Term] id: CHEBI:17240 name: itaconate(2-) alt_id: CHEBI:14484 alt_id: CHEBI:24932 def: "A dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid." [] synonym: "methylenesuccinic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "2-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylenesuccinate(2-)" RELATED [ChemIDplus:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:ITACONATE "MetaCyc" xref: Gmelin:327340 "Gmelin Registry Number" xref: ChemIDplus:2964-00-3 "CAS Registry Number" xref: Beilstein:3904702 "Beilstein Registry Number" xref: Reaxys:3904702 "Reaxys Registry Number" xref: ChEBI:C00490 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:30838 [Term] id: CHEBI:50681 name: methotrexate(2-) def: "A dicarboxylic acid dianion that has formula C20H20N8O5." [] synonym: "(2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N8O5" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6081035 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50680 is_a: CHEBI:28965 [Term] id: CHEBI:17128 name: adipate(2-) alt_id: CHEBI:22264 alt_id: CHEBI:13744 def: "A dicarboxylic acid dianion that has formula C6H8O4." [] synonym: "hexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O2C(CH2)4CO2 dianion" RELATED [NIST Chemistry WebBook:] synonym: "hexanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "adipate dianion" RELATED [ChemIDplus:] synonym: "hexan-1,6-dicarboxylate" RELATED [ChEBI:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:764-65-8 "CAS Registry Number" xref: Beilstein:3904826 "Beilstein Registry Number" xref: ChemIDplus:764-65-8 "CAS Registry Number" xref: Gmelin:326743 "Gmelin Registry Number" xref: UM-BBD:c0123 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30833 is_a: CHEBI:28965 [Term] id: CHEBI:17082 name: L-2-aminoadipate(2-) alt_id: CHEBI:13053 alt_id: CHEBI:21200 alt_id: CHEBI:13051 def: "An oxo dicarboxylate that has formula C6H9NO4." [] synonym: "(2S)-2-aminohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17128 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:58672 relationship: is_conjugate_base_of CHEBI:37023 [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:50187 name: pamoate(2-) def: "A dicarboxylic acid dianion that has formula C23H14O6." [] synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-methylenebis(3-hydroxy-2-naphthoate)" RELATED [ChEBI:] synonym: "C23H14O6" RELATED FORMULA [ChEBI:] synonym: "Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJNZVDCPSBLRP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3917704 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50186 is_a: CHEBI:28965 [Term] id: CHEBI:31680 name: hydroxyzine pamoate def: "A piperazinium salt that has formula C44H43ClN2O8." [] synonym: "Vistaril" RELATED BRAND_NAME [ChemIDplus:] synonym: "Hydroxyzyne pamoate" RELATED [ChemIDplus:] synonym: "1-[(4-chlorophenyl)(phenyl)methyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazinediium 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H43ClN2O8" RELATED FORMULA [ChEBI:] synonym: "OCCOCC[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccc(Cl)cc1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ASDOKGIIKXGMNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00557 "DrugBank" xref: ChemIDplus:10246-75-0 "CAS Registry Number" xref: KEGG DRUG:D01096 "KEGG DRUG" is_a: CHEBI:46849 relationship: has_part CHEBI:5818 relationship: has_part CHEBI:50187 [Term] id: CHEBI:19492 name: 2-hydroxychromene-2,8-dicarboxylate is_a: CHEBI:39436 is_a: CHEBI:28965 [Term] id: CHEBI:17649 name: hydroxymalonate(2-) alt_id: CHEBI:11598 alt_id: CHEBI:14422 alt_id: CHEBI:46268 alt_id: CHEBI:19645 def: "A dicarboxylic acid dianion that has formula C3H2O5." [] synonym: "hydroxypropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "TARTRONATE" RELATED [PDBeChem:] synonym: "C3H2O5" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:325483 "Gmelin Registry Number" xref: PDBeChem:TTN "PDBeChem" xref: ChEBI:C02500 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15792 relationship: is_conjugate_base_of CHEBI:30844 is_a: CHEBI:28965 [Term] id: CHEBI:25575 name: nonadienedioate synonym: "nonadienedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:19615 name: 2-hydroxy-6-oxonona-2,4-dienedioate def: "A nonadienedioate that has formula C9H8O6." [] synonym: "2-hydroxy-6-keto-nona-2,4-dienedioate" RELATED [UM-BBD:] synonym: "2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RFENOVFRMPRRJI-UHFFFAOYSA-L" RELATED InChIKey [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:61449 name: (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate(2-) def: "A 2-hydroxy-6-oxonona-2,4-dienedioate having (2E,4Z)-configuration." [] synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate dianion" RELATED [ChEBI:] synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate" RELATED [UniProt:] synonym: "(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/b2-1-,7-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=RFENOVFRMPRRJI-AFCKVHGPSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:19615 relationship: is_conjugate_base_of CHEBI:61470 [Term] id: CHEBI:52438 name: temocillin(2-) def: "A dicarboxylic acid dianion that has formula C16H16N2O7S2." [] synonym: "C16H16N2O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t8?,9-,14+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVCKFLJARNKCSS-DWPRYXJFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51817 is_a: CHEBI:28965 [Term] id: CHEBI:17560 name: 2,2'-iminodipropanoate alt_id: CHEBI:19284 alt_id: CHEBI:11404 def: "A dicarboxylic acid dianion that has formula C6H9NO4." [] synonym: "2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "CC(NC(C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A 2,2'-iminodipropanoate that has formula C6H9NO4." [] synonym: "(2R,2'S)-2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-2,2'-iminodipropanoate" EXACT [IUBMB:] synonym: "(2R,2'S)-2,2'-iminodipropanoate" RELATED [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-ZXZARUISSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:17560 relationship: is_conjugate_base_of CHEBI:37028 [Term] id: CHEBI:24515 name: heptanedioate is_a: CHEBI:28965 [Term] id: CHEBI:15357 name: acetylenedicarboxylate(2-) alt_id: CHEBI:13716 alt_id: CHEBI:19487 def: "A C4-dicarboxylate that has formula C4O4." [] synonym: "but-2-ynedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butynedioate" RELATED [ChEBI:] synonym: "C4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C#CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-L" RELATED InChIKey [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:61336 is_a: CHEBI:28965 [Term] id: CHEBI:30921 name: glutarate(2-) alt_id: CHEBI:14322 alt_id: CHEBI:24327 def: "A dicarboxylic acid dianion that has formula C5H6O4." [] synonym: "pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:240388 "Gmelin Registry Number" xref: Beilstein:3904695 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35907 is_a: CHEBI:28965 [Term] id: CHEBI:16810 name: 2-oxoglutarate(2-) alt_id: CHEBI:19748 alt_id: CHEBI:11638 def: "An oxo dicarboxylate that has formula C5H4O5." [] synonym: "2-oxoglutarate" RELATED [UniProt:] synonym: "2-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketoglutarate" RELATED [ChEBI:] synonym: "2-oxopentanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "2-ketoglutarate" RELATED [ChEBI:] synonym: "C5H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3664503 "Beilstein Registry Number" xref: ChemIDplus:64-15-3 "CAS Registry Number" xref: Gmelin:602479 "Gmelin Registry Number" xref: ChEBI:C00026 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:30916 is_a: CHEBI:36147 relationship: has_role CHEBI:23357 [Term] id: CHEBI:36147 name: oxo dicarboxylate synonym: "oxo dicarboxylates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:17742 name: 4-hydroxy-2-oxoglutarate(2-) alt_id: CHEBI:11993 alt_id: CHEBI:20374 def: "An oxo dicarboxylate that has formula C5H4O6." [] synonym: "2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-4-oxoglutarate" RELATED [ChEBI:] synonym: "C5H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C01127 "KEGG COMPOUND" is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:36148 [Term] id: CHEBI:29044 name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate alt_id: CHEBI:19447 alt_id: CHEBI:11505 alt_id: CHEBI:11504 def: "A muconate semialdehyde that has formula C7H5NO5." [] synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate that has formula C7H5NO5." [] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-L" RELATED InChIKey [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:20433 alt_id: CHEBI:12018 def: "An oxo dicarboxylate that has formula C8H6O6." [] synonym: "(2Z)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=GACSIVHAIFQKTC-UPHRSURJSA-L" RELATED InChIKey [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 def: "An oxo dicarboxylate that has formula C3O5." [] synonym: "oxopropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5807275 "Beilstein Registry Number" xref: Gmelin:1783066 "Gmelin Registry Number" xref: ChEBI:C00830 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15792 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:30843 [Term] id: CHEBI:19373 name: 2,5-dichloro-4-oxohex-2-enedioate def: "An oxo dicarboxylate that has formula C6H2Cl2O5." [] synonym: "2,5-dichloro-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl2O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLPVRWUZGSFJJB-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A bromocarboxylic acid anion that has formula C6H3BrO5." [] synonym: "2-bromo-4-oxo-2E-hexenedioate" RELATED [UM-BBD:] synonym: "2-bromomaleylacetate" EXACT [UM-BBD:] synonym: "(2E)-2-bromo-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3BrO5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)\\C=C(\\Br)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=BUEHDPHFFMWTBP-DAFODLJHSA-L" RELATED InChIKey [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:12040 name: 4-oxohex-2-enedioate def: "An oxo dicarboxylate that has formula C6H4O5." [] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:19672 is_a: CHEBI:36147 [Term] id: CHEBI:16468 name: maleylacetate alt_id: CHEBI:14561 alt_id: CHEBI:11607 alt_id: CHEBI:19671 def: "A 4-oxohex-2-enedioate that has formula C6H4O5." [] synonym: "(2Z)-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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C02222 "KEGG COMPOUND" is_a: CHEBI:12040 relationship: is_conjugate_base_of CHEBI:1184 [Term] id: CHEBI:37161 name: fumarylacetate def: "A 4-oxohex-2-enedioate that has formula C6H4O5." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:12040 relationship: is_conjugate_base_of CHEBI:37160 [Term] id: CHEBI:47941 name: 4,6-dioxohept-2-enedioate def: "A heptenedioate that has formula C7H4O6." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." [] synonym: "(2Z)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-UPHRSURJSA-L" RELATED InChIKey [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 def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." [] synonym: "(2E)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-OWOJBTEDSA-L" RELATED InChIKey [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:15792 name: malonate(2-) alt_id: CHEBI:25130 alt_id: CHEBI:44151 alt_id: CHEBI:14563 def: "A dicarboxylic acid dianion that has formula C3H2O4." [] synonym: "propanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "malo" RELATED [IUPAC:] synonym: "propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "malonic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "(-)OOC-CH2-COO(-)" RELATED [ChEBI:] synonym: "MALONATE ION" RELATED [PDBeChem:] synonym: "C3H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3904386 "Beilstein Registry Number" xref: Gmelin:141932 "Gmelin Registry Number" xref: ChemIDplus:156-80-9 "CAS Registry Number" xref: ChEBI:C00383 "KEGG COMPOUND" xref: PDBeChem:MLI "PDBeChem" relationship: is_conjugate_base_of CHEBI:30795 is_a: CHEBI:28965 relationship: has_role 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:17453 name: methylmalonate(2-) alt_id: CHEBI:14603 alt_id: CHEBI:25317 def: "A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid." [] synonym: "methylmalonate dianion" RELATED [ChEBI:] synonym: "methylpropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3904597 "Beilstein Registry Number" xref: Gmelin:142212 "Gmelin Registry Number" xref: ChEBI:CPD-546 "MetaCyc" xref: Reaxys:3904597 "Reaxys Registry Number" xref: ChEBI:C02170 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15792 relationship: is_conjugate_base_of CHEBI:30861 is_a: CHEBI:61336 [Term] id: CHEBI:29748 name: chorismate(2-) alt_id: CHEBI:23225 alt_id: CHEBI:13993 def: "A dicarboxylic acid dianion that has formula C10H8O6." [] synonym: "(3R,4R)-3-[(1-carboxylatoethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFXTQVDAKGDEY-HTQZYQBOSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:6278304 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17333 is_a: CHEBI:28965 [Term] id: CHEBI:35181 name: 4-amino-4-deoxychorismate(2-) alt_id: CHEBI:35180 alt_id: CHEBI:11956 synonym: "(3R,4R)-4-amino-3-[(1-carboxylatoethenyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "ADC" RELATED [KEGG COMPOUND:] synonym: "4-Amino-4-deoxychorismate" RELATED [KEGG COMPOUND:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUJHGOLFKDBSU-HTQZYQBOSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11355 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:18198 relationship: has_functional_parent CHEBI:29748 [Term] id: CHEBI:23671 name: 2,6-diaminopimelate(2-) def: "A dicarboxylic acid dianion that has formula C7H12N2O4." [] synonym: "2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "diaminopimelate" RELATED [ChEBI:] synonym: "diaminoheptanedioate" RELATED [ChEBI:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(CCCC(N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36165 relationship: is_conjugate_base_of CHEBI:23673 is_a: CHEBI:28965 [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 def: "The meso-isomer of 2,6-diaminopimelate." [] synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "(2R,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "meso-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "meso-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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-SYDPRGILSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00680 "KEGG COMPOUND" is_a: CHEBI:23671 relationship: is_conjugate_base_of CHEBI:57791 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 def: "A 2,6-diaminopimelate(2-) that has formula C7H12N2O4." [] synonym: "(S,S)-2,6-diaminopimelate(2-)" RELATED [ChEBI:] synonym: "(2S,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "LL-2,6-diaminoheptanedioate" RELATED [UniProt:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C00666 "KEGG COMPOUND" is_a: CHEBI:23671 relationship: is_conjugate_base_of CHEBI:16026 [Term] id: CHEBI:30782 name: acetylenedicarboxylate(1-) def: "A dicarboxylic acid dianion that has formula C4HO4." [] 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=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3538404 "Beilstein Registry Number" xref: Gmelin:533093 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:30781 relationship: is_conjugate_acid_of CHEBI:15357 is_a: CHEBI:28965 [Term] id: CHEBI:17479 name: enol-oxaloacetate alt_id: CHEBI:12810 alt_id: CHEBI:23910 def: "A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid." [] synonym: "(2Z)-2-hydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyethylenedicarboxylate" RELATED [KEGG COMPOUND:] synonym: "hydroxyfumarate" RELATED [ChEBI:] synonym: "enol-oxaloacetate" EXACT [UniProt:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYVPFMHMJIBHE-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3942454 "Reaxys Registry Number" xref: Beilstein:3942454 "Beilstein Registry Number" xref: ChEBI:C02606 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36180 is_a: CHEBI:61336 is_a: CHEBI:28965 relationship: is_conjugate_acid_of CHEBI:28394 [Term] id: CHEBI:61336 name: C4-dicarboxylate def: "A dicarboxylate that contains four carbon atoms." [] is_a: CHEBI:28965 [Term] id: CHEBI:15595 name: malate(2-) alt_id: CHEBI:25114 alt_id: CHEBI:14556 def: "A C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid." [] synonym: "malate anion" RELATED [ChEBI:] synonym: "2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxybutanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "mal" RELATED [IUPAC:] synonym: "malate dianion" RELATED [ChEBI:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3664410 "Beilstein Registry Number" xref: ChemIDplus:149-61-1 "CAS Registry Number" xref: Reaxys:3664410 "Reaxys Registry Number" xref: Gmelin:327305 "Gmelin Registry Number" xref: ChEBI:C00711 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:6650 is_a: CHEBI:61336 [Term] id: CHEBI:15588 name: (R)-malate(2-) alt_id: CHEBI:11002 alt_id: CHEBI:18685 def: "A malate(2-) that has formula C4H4O5." [] synonym: "D-malate" RELATED [ChEBI:] synonym: "(2R)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-L" RELATED InChIKey [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:11066 alt_id: CHEBI:18784 alt_id: CHEBI:13140 def: "A malate(2-) that has formula C4H4O5." [] synonym: "(S)-malate" RELATED [UniProt:] synonym: "(2S)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-L" RELATED InChIKey [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: sinapic acid (S)-malate ester alt_id: CHEBI:9154 alt_id: CHEBI:15086 alt_id: CHEBI:26685 def: "The 4-O-(S)-malate derivative of sinapic acid." [] 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 [KEGG COMPOUND:] synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC(O)=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=SVOZVFTXNDIEBH-NWALNABHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02887 "KEGG COMPOUND" is_a: CHEBI:36188 relationship: has_functional_parent CHEBI:15589 relationship: is_conjugate_acid_of CHEBI:57426 [Term] id: CHEBI:30031 name: succinate(2-) alt_id: CHEBI:22941 alt_id: CHEBI:15125 alt_id: CHEBI:26803 def: "A C4-dicarboxylate that has formula C4H4O4." [] synonym: "butanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "(-)OOC-CH2-CH2-COO(-)" RELATED [ChEBI:] synonym: "butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56-14-4 "CAS Registry Number" xref: Gmelin:240255 "Gmelin Registry Number" xref: Beilstein:1863859 "Beilstein Registry Number" xref: ChEBI:c0312 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30779 is_a: CHEBI:61336 is_a: CHEBI:28965 [Term] id: CHEBI:16452 name: oxaloacetate(2-) alt_id: CHEBI:12820 alt_id: CHEBI:25731 alt_id: CHEBI:14703 alt_id: CHEBI:24958 def: "A C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid." [] synonym: "oxosuccinate" RELATED [ChEBI:] synonym: "2-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxaloacetate dianion" RELATED [ChEBI:] synonym: "oxaloacetate" RELATED [ChEBI:] synonym: "oxobutanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "oxobutanedioate" RELATED [ChemIDplus:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149-63-3 "CAS Registry Number" xref: Reaxys:3605372 "Reaxys Registry Number" xref: Gmelin:1242579 "Gmelin Registry Number" xref: Beilstein:3605372 "Beilstein Registry Number" xref: ChEBI:C00036 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 is_a: CHEBI:61336 relationship: is_conjugate_acid_of CHEBI:30744 [Term] id: CHEBI:38715 name: thiomalate(3-) def: "A carboxylic acid trianion that has formula C4H3O4S." [] synonym: "2-sulfidosuccinate" RELATED [ChEBI:] synonym: "2-sulfidobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4181562 "Beilstein Registry Number" xref: Gmelin:327564 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:38710 is_a: CHEBI:38717 [Term] id: CHEBI:36180 name: butenedioate alt_id: CHEBI:22957 alt_id: CHEBI:22956 def: "A C4-dicarboxylate that has formula C4H2O4." [] 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=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:874013 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:37155 is_a: CHEBI:61336 is_a: CHEBI:28965 [Term] id: CHEBI:29806 name: fumarate(2-) alt_id: CHEBI:24122 alt_id: CHEBI:14284 alt_id: CHEBI:42511 def: "A butenedioate that has formula C4H2O4." [] synonym: "(2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butenedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "FUMARATE" RELATED [PDBeChem:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:142-42-7 "CAS Registry Number" xref: Gmelin:325288 "Gmelin Registry Number" xref: Beilstein:1861276 "Beilstein Registry Number" xref: ChEBI:c0111 "UM-BBD compID" xref: ChEBI:C00122 "KEGG COMPOUND" xref: PDBeChem:FMR "PDBeChem" is_a: CHEBI:36180 relationship: is_conjugate_base_of CHEBI:37154 is_a: CHEBI:61336 [Term] id: CHEBI:17795 name: dihydroxyfumarate(2-) alt_id: CHEBI:14164 alt_id: CHEBI:23780 def: "A C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid." [] synonym: "(2E)-2,3-dihydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(C([O-])=O)=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=BZCOSCNPHJNQBP-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C00975 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29806 relationship: is_conjugate_base_of CHEBI:4593 is_a: CHEBI:61336 [Term] id: CHEBI:30780 name: maleate(2-) alt_id: CHEBI:14559 alt_id: CHEBI:25118 def: "A butenedioate that has formula C4H2O4." [] synonym: "(2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "male" RELATED [IUPAC:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3588415 "Beilstein Registry Number" xref: Gmelin:49853 "Gmelin Registry Number" is_a: CHEBI:36180 relationship: is_conjugate_base_of CHEBI:37156 is_a: CHEBI:61336 [Term] id: CHEBI:48424 name: 3-hydroxy-L-aspartate(2-) def: "A C4-dicarboxylate that has formula C4H5NO5." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:61336 [Term] id: CHEBI:17838 name: (3S)-3-hydroxy-L-aspartate(2-) alt_id: CHEBI:12852 def: "A 3-hydroxy-L-aspartate(2-) that has formula C4H5NO5." [] 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 [UniProt:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-LWMBPPNESA-L" RELATED InChIKey [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:21283 alt_id: CHEBI:12818 def: "A 3-hydroxy-L-aspartate(2-) that has formula C4H5NO5." [] synonym: "erythro-3-hydroxy-L-aspartate" RELATED [UniProt:] 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 [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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03961 "KEGG COMPOUND" is_a: CHEBI:48424 relationship: is_conjugate_base_of CHEBI:17576 [Term] id: CHEBI:29995 name: aspartate(2-) def: "A C4-dicarboxylate that has formula C4H5NO4." [] synonym: "aspartate(2-)" EXACT [JCBN:] synonym: "aspartic acid dianion" RELATED [JCBN:] synonym: "aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminosuccinate" RELATED [ChEBI:] synonym: "2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:35391 is_a: CHEBI:61336 [Term] id: CHEBI:29993 name: L-aspartate(2-) def: "An aspartate(2-) that has formula C4H5NO4." [] synonym: "(2S)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartate(2-)" EXACT [JCBN:] synonym: "L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminosuccinate" RELATED [ChEBI:] 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=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-L" RELATED InChIKey [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:20471 alt_id: CHEBI:12042 def: "An L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid." [] synonym: "(2S)-2-amino-4-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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:] synonym: "InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-K" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:15836 [Term] id: CHEBI:18387 name: N-formimidoyl-L-aspartate(2-) alt_id: CHEBI:12501 alt_id: CHEBI:21702 def: "A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid." [] synonym: "(2S)-2-(methanimidamido)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methanimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XTPIFIMCFHNJOH-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29993 is_a: CHEBI:33558 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:48427 [Term] id: CHEBI:29994 name: D-aspartate(2-) def: "An aspartate(2-) that has formula C4H5NO4." [] synonym: "(2R)-2-aminosuccinate" RELATED [ChEBI:] synonym: "D-aspartate(2-)" EXACT [JCBN:] synonym: "D-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartic acid dianion" RELATED [JCBN:] synonym: "(2R)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-L" RELATED InChIKey [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:57542 name: aryl(methyl)malonate(2-) def: "The dianion formed by loss of a proton from each carboxy group of an aryl(methyl)malonic acid." [] synonym: "C4H3O4R" RELATED FORMULA [ChEBI:] synonym: "CC([*])(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:58948 is_a: CHEBI:28965 [Term] id: CHEBI:58137 name: 3,4-dihydroxyphthalate(2-) def: "Dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3." [] synonym: "3,4-dihydroxybenzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyphthalate" RELATED [ChEBI:] synonym: "3,4-dihydroxyphthalate dianion" RELATED [ChEBI:] synonym: "C8H4O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(C([O-])=O)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXGJCWSBOZXWOV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17416 relationship: has_functional_parent CHEBI:17563 is_a: CHEBI:28965 [Term] id: CHEBI:26092 name: phthalate synonym: "phthalates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:17563 name: phthalate(2-) alt_id: CHEBI:14831 alt_id: CHEBI:26090 def: "A phthalate that has formula C8H4O4." [] synonym: "benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-benzenedicarboxylate" RELATED [ChEBI:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3198-29-6 "CAS Registry Number" xref: Beilstein:3906509 "Beilstein Registry Number" xref: Gmelin:3530 "Gmelin Registry Number" xref: ChEBI:c0181 "UM-BBD compID" xref: ChEBI:C01606 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30800 is_a: CHEBI:26092 [Term] id: CHEBI:30043 name: terephthalate(2-) alt_id: CHEBI:15211 alt_id: CHEBI:26868 def: "A phthalate that has formula C8H4O4." [] synonym: "1,4-benzenedicarboxylate" RELATED [ChemIDplus:] synonym: "benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-benzenedicarboxylic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3590515 "Beilstein Registry Number" xref: ChemIDplus:3198-30-9 "CAS Registry Number" xref: Gmelin:328024 "Gmelin Registry Number" xref: ChEBI:c0184 "UM-BBD compID" xref: ChEBI:C06337 "KEGG COMPOUND" is_a: CHEBI:26092 relationship: is_conjugate_base_of CHEBI:30801 [Term] id: CHEBI:30800 name: phthalate(1-) def: "A phthalate that has formula C8H5O4." [] synonym: "hydrogen phthalate" RELATED [ChEBI:] synonym: "2-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1876115 "Beilstein Registry Number" xref: Gmelin:328025 "Gmelin Registry Number" is_a: CHEBI:26092 relationship: is_conjugate_base_of CHEBI:29069 relationship: is_conjugate_acid_of CHEBI:17563 [Term] id: CHEBI:52262 name: sodium-binding benzofuran isophthalate def: "A phthalate that has formula C44H42N2O15." [] synonym: "SBFI" RELATED [ChemIDplus:] synonym: "Sodium benzofuran isophthalate" RELATED [ChemIDplus:] synonym: "4,4'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[5-(methyloxy)-1-benzofuran-6,2-diyl]}dibenzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H42N2O15" RELATED FORMULA [ChEBI:] synonym: "COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCC1)c1cc2oc(cc2cc1OC)-c1ccc(cc1C(O)=O)C(O)=O)-c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H42N2O15/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)" RELATED InChI [ChEBI:] synonym: "InChIKey=UGJCNRLBGKEGEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:124549-08-2 "CAS Registry Number" is_a: CHEBI:38830 is_a: CHEBI:26092 relationship: has_role CHEBI:51217 [Term] id: CHEBI:36191 name: hexenedioate synonym: "hexenedioates" RELATED [ChEBI:] 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:30803 name: isophthalate(2-) def: "A dicarboxylic acid dianion that has formula C8H4O4." [] synonym: "1,3-benzenedicarboxylate" RELATED [ChEBI:] synonym: "isophthalate" RELATED [IUPAC:] synonym: "benzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:328933 "Gmelin Registry Number" xref: Beilstein:3906186 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:30804 is_a: CHEBI:28965 [Term] id: CHEBI:29780 name: isochorismate(2-) def: "A dicarboxylic acid dianion that has formula C10H8O6." [] synonym: "Isochorismate" RELATED [KEGG COMPOUND:] synonym: "(5S,6S)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NTGWPRCCOQCMGE-YUMQZZPRSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8334070 "Beilstein Registry Number" xref: KEGG COMPOUND:C00885 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17582 is_a: CHEBI:28965 [Term] id: CHEBI:16872 name: N-malonylanthranilate alt_id: CHEBI:7302 alt_id: CHEBI:12514 alt_id: CHEBI:21747 def: "A dicarboxylic acid dianion that has formula C10H7NO5." [] synonym: "2-[(carboxylatoacetyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Malonylanthranilate" EXACT [KEGG COMPOUND:] synonym: "C10H7NO5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03147 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:52430 is_a: CHEBI:28965 [Term] id: CHEBI:18325 name: 2-succinatobenzoate alt_id: CHEBI:12835 alt_id: CHEBI:19778 alt_id: CHEBI:1278 def: "A dicarboxylic acid dianion that has formula C11H8O5." [] synonym: "2-(3-carboxylatopropanoyl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-succinatobenzoate" RELATED [ChEBI:] synonym: "2-Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "o-Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YIVWQNVQRXFZJB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02730 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:44788 is_a: CHEBI:28965 [Term] id: CHEBI:36133 name: pentenedioate synonym: "pentenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36134 name: glutaconate(2-) def: "A pentenedioate that has formula C5H4O4." [] 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=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36133 relationship: is_conjugate_base_of CHEBI:36462 [Term] id: CHEBI:36460 name: (E)-glutaconate(2-) alt_id: CHEBI:10957 alt_id: CHEBI:18630 def: "A glutaconate(2-) that has formula C5H4O4." [] synonym: "(2E)-pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02214 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36461 is_a: CHEBI:36134 [Term] id: CHEBI:23836 name: diphenate(2-) synonym: "[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:19283 is_a: CHEBI:28965 [Term] id: CHEBI:24521 name: heptenedioate synonym: "heptenedioates" RELATED [ChEBI:] 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 def: "A heptenedioate that has formula C7H6O5." [] synonym: "2-oxohept-3-enedioate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:c0309 "UM-BBD compID" xref: ChEBI:C03063 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:48061 is_a: CHEBI:24521 [Term] id: CHEBI:1254 name: cis-2-oxohept-3-enedioic acid def: "A 2-oxohept-3-enedioic acid that has formula C7H8O5." [] synonym: "(3Z)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxohept-3-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Oxohept-3-ene-1,7-dioate" 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-IWQZZHSRSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03063 "KEGG COMPOUND" is_a: CHEBI:24521 is_a: CHEBI:48061 [Term] id: CHEBI:29934 name: (1s,4s)-prephenate(2-) alt_id: CHEBI:26256 alt_id: CHEBI:14884 def: "A dicarboxylic acid dianion that has formula C10H8O6." [] synonym: "(1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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:] synonym: "InChIKey=FPWMCUPFBRFMLH-XGAOUMNUSA-L" RELATED InChIKey [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:24552 name: hexadienedioate synonym: "hexadienedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36157 name: muconate def: "A hexadienedioate that has formula C6H4O4." [] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:24552 relationship: is_conjugate_base_of CHEBI:36504 [Term] id: CHEBI:32379 name: cis,cis-muconate alt_id: CHEBI:23258 alt_id: CHEBI:12802 alt_id: CHEBI:23259 alt_id: CHEBI:12785 def: "A muconate that has formula C6H4O4." [] synonym: "(2Z,4Z)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O4" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-L" RELATED InChIKey [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 def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." [] synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(Cl)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-BXTBVDPRSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0297 "UM-BBD compID" xref: Beilstein:3606608 "Beilstein Registry Number" 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-) def: "A chlorocarboxylic acid anion that has formula C6HCl3O4." [] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-L" RELATED InChIKey [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-) def: "A 2,4-dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C(Cl)/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-DXLKSGPOSA-L" RELATED InChIKey [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-) def: "A 2,5-dichloromuconate(2-) that has formula C6H2Cl2O4." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-ZPUQHVIOSA-L" RELATED InChIKey [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-) def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." [] synonym: "2-chloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=OZNNVVBQWHRHHH-HSFFGMMNSA-L" RELATED InChIKey [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 def: "A muconate that has formula C6H4O4." [] synonym: "cis,trans-1,3-butadiene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "(E,Z)-muconate" RELATED [ChEBI:] synonym: "trans,cis-muconate" RELATED [ChEBI:] synonym: "(2Z,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-HSFFGMMNSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36157 [Term] id: CHEBI:27035 name: trans,trans-muconate def: "A muconate that has formula C6H4O4." [] synonym: "trans,trans-Buta-1,3-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "(2E,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-muconate" RELATED [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-ZPUQHVIOSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36157 relationship: is_conjugate_base_of CHEBI:36502 [Term] id: CHEBI:28080 name: (2Z,4E)-2-hydroxymuconate(2-) alt_id: CHEBI:19652 alt_id: CHEBI:1167 def: "A hexadienedioate compound having a 2-hydroxy substituent." [] synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymuconate" RELATED [KEGG COMPOUND:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O\\C(=C/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEBGTMCZIGUTK-TZFCGSKZSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4310322 "Beilstein Registry Number" xref: KEGG COMPOUND:C02501 "KEGG COMPOUND" xref: KEGG COMPOUND:133191-11-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:36157 relationship: is_conjugate_base_of CHEBI:53146 is_a: CHEBI:24552 [Term] id: CHEBI:36165 name: pimelate(2-) def: "A dicarboxylic acid dianion that has formula C7H10O4." [] synonym: "heptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:363895 "Gmelin Registry Number" xref: Beilstein:3905193 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17774 is_a: CHEBI:28965 [Term] id: CHEBI:15685 name: L-2-succinylamino-6-oxoheptanedioate(3-) alt_id: CHEBI:12616 alt_id: CHEBI:10967 alt_id: CHEBI:21789 def: "A tricarboxylic acid trianion that has formula C11H12NO8." [] 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: "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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVXSCSNVVZWDD-LURJTMIESA-K" RELATED InChIKey [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:30719 name: citraconate(2-) def: "A dicarboxylic acid dianion that has formula C5H4O4." [] synonym: "Citraconate" RELATED [KEGG COMPOUND:] synonym: "2-Methylmaleate" RELATED [KEGG COMPOUND:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C([O-])=O)=C(/C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-L" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02226 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17626 is_a: CHEBI:28965 [Term] id: CHEBI:36205 name: cyclobutanedicarboxylate synonym: "cyclobutanedicarboxylates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:35690 name: cyclobutane-1,1-dicarboxylate(2-) def: "A cyclobutanedicarboxylate that has formula C6H6O4." [] synonym: "cbdca" RELATED [IUPAC:] synonym: "cyclobutane-1,1-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cbdca(2-)" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:405673 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:35694 is_a: CHEBI:36205 [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-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipicolinate" RELATED [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-L" RELATED InChIKey [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:29959 name: quinolinate(2-) alt_id: CHEBI:26417 alt_id: CHEBI:14975 def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolinate" RELATED [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "lutidinate" RELATED [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cinchomeronate" RELATED [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A monohydroxypyridine that has formula C8H5NO5." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] 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=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:406404 "Gmelin Registry Number" xref: Beilstein:3906718 "Beilstein Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46870 [Term] id: CHEBI:46877 name: dinicotinate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] 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=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1484440 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46878 [Term] id: CHEBI:36193 name: cyclohexadienedicarboxylate synonym: "cyclohexadienedicarboxylates" RELATED [ChEBI:] 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:15594 name: 3-propylmalate(2-) alt_id: CHEBI:20196 alt_id: CHEBI:11887 def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid." [] synonym: "2-hydroxy-3-propylsuccinate" RELATED [ChEBI:] synonym: "2-hydroxy-3-propylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LOLHYFQEDPGSHZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:C02123 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17682 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:30850 [Term] id: CHEBI:30623 name: oxalate(2-) alt_id: CHEBI:44820 alt_id: CHEBI:14702 alt_id: CHEBI:25729 def: "A dicarboxylic acid dianion that has formula C2O4." [] synonym: "ox" RELATED [IUPAC:] synonym: "ethanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "OXALATE ION" RELATED [PDBeChem:] synonym: "C2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:2207 "Gmelin Registry Number" xref: Beilstein:1905970 "Beilstein Registry Number" xref: ChemIDplus:338-70-5 "CAS Registry Number" xref: PDBeChem:OXL "PDBeChem" xref: ChEBI:C00209 "KEGG COMPOUND" xref: UM-BBD:c0017 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:46904 is_a: CHEBI:28965 [Term] id: CHEBI:36154 name: heptadienedioate synonym: "heptadienedioates" RELATED [ChEBI:] 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:36175 name: octenedioate synonym: "octenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36280 name: oct-2-enedioate is_a: CHEBI:36175 [Term] id: CHEBI:59039 name: cromoglycate(2-) def: "The dicarboxylate anion of cromoglycic acid." [] synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "cromoglycate" RELATED [ChEBI:] synonym: "C23H14O11" RELATED FORMULA [ChEBI:] synonym: "OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3659374 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:59774 is_a: CHEBI:28965 [Term] id: CHEBI:18608 name: 5-methyltetrahydrofolate(2-) def: "A 5-methyltetrahydrofolate that has formula C20H23N7O6." [] synonym: "(6S)-5-methyltetrahydrofolate" RELATED [ChEBI:] synonym: "(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]amino}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23N7O6" RELATED FORMULA [ChEBI:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOVTXRBGFNYRX-STQMWFEESA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:10132446 "Beilstein Registry Number" is_a: CHEBI:20612 relationship: is_conjugate_base_of CHEBI:15641 is_a: CHEBI:28965 [Term] id: CHEBI:58559 name: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-) def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine." [] synonym: "C34H52N7O24P2" 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)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLNOPSGEZLGFAH-QCUJSUFMSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28289 is_a: CHEBI:58945 is_a: CHEBI:35693 [Term] id: CHEBI:58584 name: 20-hydroxy-leukotriene E4(1-) def: "Conjugate base of 20-hydroxy-leukotriene E4." [] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}-5,20-dihydroxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36NO6S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][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=1S/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)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJRMBXPQAMDCMG-CMJQBAFXSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28700 is_a: CHEBI:35693 [Term] id: CHEBI:57251 name: (3S)-3-hydroxy-L-aspartate(1-) def: "Conjugate base of (3S)-3-hydroxy-L-aspartic acid." [] synonym: "(2S,3S)-2-azaniumyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-LWMBPPNESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:10696 is_a: CHEBI:35693 relationship: is_enantiomer_of CHEBI:60898 [Term] id: CHEBI:58790 name: 3-(1-carboxylatovinyloxy)anthranilate def: "Dicarboxylate anion of 3-(1-carboxyvinyloxy)anthranilic acid." [] synonym: "2-amino-3-[(1-carboxylatoethenyl)oxy]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7NO5" RELATED FORMULA [ChEBI:] synonym: "Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GGCPIKCAFSGNKM-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49194 is_a: CHEBI:35693 [Term] id: CHEBI:59543 name: coenzyme F420-1(3-) def: "The tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1." [] synonym: "F420-1(3-)" RELATED [ChEBI:] synonym: "1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26N4O15P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/p-3/t10-,14-,16-,17+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVEYWCGUSMKKMF-LADHFWMSSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:58944 is_a: CHEBI:59535 is_a: CHEBI:26554 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:59536 relationship: has_functional_parent CHEBI:43034 relationship: has_role CHEBI:23354 relationship: is_conjugate_acid_of CHEBI:59920 [Term] id: CHEBI:24512 name: heptadienoate is_a: CHEBI:35693 [Term] id: CHEBI:35982 name: hepta-4,6-dienoate is_a: CHEBI:24512 [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:57455 name: (6R)-5,10-methenyltetrahydrofolate def: "The anion of (6R)-5,10-methenyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions." [] 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-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MEANFMOQMXYMCT-OLZOCXBDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15638 is_a: CHEBI:35693 [Term] id: CHEBI:57462 name: leukotriene E4(1-) def: "Conjugate base of leukotriene E4." [] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cysteinium-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "leukotriene E4 anion" RELATED [ChEBI:] synonym: "C23H36NO5S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTZRAYGBFWZKMX-FRFVZSDQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15650 is_a: CHEBI:35693 [Term] id: CHEBI:57474 name: (R)-S-lactoylglutathionate(1-) def: "Conjugate base of (R)-S-lactoylglutathione." [] synonym: "S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-S-lactoylglutathionate anion" RELATED [ChEBI:] synonym: "C13H20N3O8S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:15694 [Term] id: CHEBI:58928 name: N-formimidoyl-L-glutamate(1-) def: "Conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated." [] synonym: "(2S)-2-[(iminiumylmethyl)amino]pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formimidoyl-L-glutamate anion" RELATED [ChEBI:] synonym: "(2S)-2-[(iminiomethyl)amino]pentanedioate" RELATED [ChEBI:] synonym: "N-(iminiumylmethyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "C6H9N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:7274 is_a: CHEBI:33558 is_a: CHEBI:35693 [Term] id: CHEBI:58934 name: 2,2'-iminodipropanoate(1-) def: "Conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated." [] synonym: "2,2'-azaniumyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-iminodipropanoate anion" RELATED [ChEBI:] synonym: "2,2'-iminodipropionate(1-)" RELATED [ChEBI:] synonym: "2,2'-ammoniodipropanoate" RELATED [ChEBI:] synonym: "2-[(1-carboxylatoethyl)azaniumyl]propanoate" RELATED [ChEBI:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "CC([NH2+]C(C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1147287 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:857 is_a: CHEBI:35693 [Term] id: CHEBI:57567 name: N(6)-(1,2-dicarboxylatoethyl)-AMP(4-) alt_id: CHEBI:22262 def: "Tetraanion of N(6)-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "N(6)-(1,2-dicarboxylatoethyl)-AMP tetraanion" RELATED [ChEBI:] synonym: "N-(1,2-dicarboxylatoethyl)-5'-O-phosphonatoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14N5O11P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t5?,6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFBHPPMPBOJXRT-DPXQIYNJSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15919 is_a: CHEBI:58945 is_a: CHEBI:35693 [Term] id: CHEBI:59920 name: coenzyme F420-1(4-) def: "The tetraanion of coenzyme F420-1 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3." [] synonym: "1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzyme F420-1 tetraanion" RELATED [ChEBI:] synonym: "C24H25N4O15P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXLZCIMPZIERNZ-LADHFWMSSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59543 is_a: CHEBI:26554 is_a: CHEBI:35693 [Term] id: CHEBI:57639 name: 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) def: "Conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anjionic carboxy groups and a protonated primary amine; major species at pH 7.3." [] synonym: "4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion" RELATED [ChEBI:] synonym: "(2E,4Z,6S)-6-ammonio-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate" RELATED [ChEBI:] synonym: "(2E,4Z,6S)-6-azaniumyl-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(=C\\C=O)\\C=C(\\O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b5-1-,7-4+/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEGJFDTWWXQES-QTWONPPNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:16098 [Term] id: CHEBI:57661 name: O-succinyl-L-homoserinate(1-) def: "The conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3." [] synonym: "(2S)-2-ammonio-4-[(3-carboxylatopropanoyl)oxy]butanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-4-[(3-carboxylatopropanoyl)oxy]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-succinyl-L-homoserinate anion" RELATED [ChEBI:] synonym: "C8H12NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNISQJGXJIDKDJ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16160 [Term] id: CHEBI:57662 name: S-carboxylatomethyl-L-cysteine(1-) def: "The conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3." [] synonym: "(2R)-2-azaniumyl-3-[(carboxylatomethyl)sulfanyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-carboxymethyl-L-cysteine anion" RELATED [ChEBI:] synonym: "S-(carboxylatomethyl)-L-cysteine" RELATED [ChEBI:] synonym: "(2R)-2-ammonio-3-[(carboxylatomethyl)sulfanyl]propanoate" RELATED [ChEBI:] synonym: "C5H8NO4S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CSCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:16163 [Term] id: CHEBI:60306 name: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate def: "Transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate." [] synonym: "endo-oxabicyclic dicarboxylate" RELATED [ChEBI:] synonym: "8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "endo-oxabicyclic" RELATED [SUBMITTER:] synonym: "C10H10O6" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC2(CC1OC(C2)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRZHNRULRHECRF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:16499927 "PubMed citation" is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:60328 [Term] id: CHEBI:57710 name: 5,12-dihydroxanthommatin(1-) def: "Conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group." [] synonym: "11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dihydroxy-12H-pyrido[3,2-a]phenoxazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,12-dihydroxanthommatin anion" RELATED [ChEBI:] synonym: "C20H14N3O8" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSRZQBTZCCBWOL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:16274 [Term] id: CHEBI:57736 name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-) def: "A trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3." [] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine trianion" RELATED [ChEBI:] synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)C(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)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBLSQNZKMJACT-SUZIGWMFSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16329 is_a: CHEBI:59737 is_a: CHEBI:35693 [Term] id: CHEBI:57788 name: isonocardicin A(1-) def: "Conjugate base of isonocardicin A where both carboxy groups are deprotonated while the homoserine amino group is protonated; major species at pH 7.3." [] synonym: "(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "isonocardicin A anion" RELATED [ChEBI:] synonym: "C23H23N4O9" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN(C(C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b26-18-/t16-,17+,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTNZOGJNVIFEBA-SWEPBHGFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16483 is_a: CHEBI:35693 is_a: CHEBI:33558 [Term] id: CHEBI:57818 name: 5,10-methylenetetrahydromethanopterin(3-) def: "Trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3." [] 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-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-methylenetetrahydromethanopterin trianion" RELATED [ChEBI:] synonym: "C31H42N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(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" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBMIGEWJAPFSQI-CAFBYHECSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:16568 [Term] id: CHEBI:57976 name: 2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate def: "Trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3." [] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate trianion" RELATED [ChEBI:] synonym: "2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate(3-)" RELATED [ChEBI:] synonym: "C7H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[c-]1oc(=O)cc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1H,2H2,(H,8,9)(H,11,12)/q-1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTGSUEIQIFKYDP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16989 is_a: CHEBI:35693 [Term] id: CHEBI:58103 name: 5,6,7,8-tetrahydromethanopterin(3-) def: "Trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3." [] synonym: "5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:] 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-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H42N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)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" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCBIBGUJSMHIAI-LHIIQLEZSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17321 is_a: CHEBI:58945 is_a: CHEBI:35693 [Term] id: CHEBI:58116 name: 5-methyl-5,6,7,8-tetrahydromethanopterin(3-) def: "Trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3." [] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-5,6,7,8-tetrahydromethanopterin trianion" RELATED [ChEBI:] synonym: "C31H44N6O16P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWBKYDXMQNCIAW-ZQPYBXQSSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:17349 [Term] id: CHEBI:58126 name: porphobilinogen(1-) def: "Conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "porphobilinogen anion" RELATED [ChEBI:] synonym: "3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N2O4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHWIQZFGQKFMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17381 is_a: CHEBI:35693 [Term] id: CHEBI:58158 name: aminomalonate(1-) def: "Conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "2-azaniumylpropanedioate" RELATED [ChEBI:] synonym: "aminomalonate" RELATED [ChEBI:] synonym: "azaniumylpropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "azaniumylmalonate" RELATED [IUPAC:] synonym: "aminomalonate dianion" RELATED [ChEBI:] synonym: "ammoniomalonate" RELATED [IUPAC:] synonym: "C3H4NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JINBYESILADKFW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17475 is_a: CHEBI:35693 is_a: CHEBI:33558 [Term] id: CHEBI:58180 name: L-arogenate(1-) def: "Conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "L-arogenate" RELATED [ChEBI:] synonym: "L-arogenate anion" RELATED [ChEBI:] synonym: "1-[(2S)-2-azaniumyl-2-carboxylatoethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6?,7-,10?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIEILDYWGANZNH-DSQUFTABSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 relationship: is_conjugate_base_of CHEBI:17530 [Term] id: CHEBI:60894 name: (3S)-3-hydroxy-D-aspartate(1-) def: "A D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group." [] synonym: "erythro-beta-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "(2R,3S)-2-ammonio-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-D-aspartate" RELATED [UniProt:] synonym: "erythro-3-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "D-erythro-3-hydroxyaspartate" RELATED [ChEBI:] synonym: "(3S)-3-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NCGGTJAESA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12835921 "PubMed citation" is_a: CHEBI:60895 relationship: is_conjugate_base_of CHEBI:60893 is_a: CHEBI:35693 relationship: is_enantiomer_of CHEBI:58196 [Term] id: CHEBI:58196 name: (3R)-3-hydroxy-L-aspartate(1-) def: "Conjugate base of (3R)-3-hydroxy-L-aspartic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "(2S,3R)-2-azaniumyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-hydroxy-L-aspartate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-L-aspartate anion" RELATED [ChEBI:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-NHYDCYSISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17576 is_a: CHEBI:59814 relationship: is_enantiomer_of CHEBI:60894 is_a: CHEBI:35693 [Term] id: CHEBI:60898 name: (3R)-3-hydroxy-D-aspartate(1-) def: "A D-alpha-amino acid anion which is obtained from (3R)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group." [] synonym: "(2R,3R)-2-ammonio-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-beta-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "D-threo-3-hydroxyaspartate" RELATED [ChEBI:] synonym: "threo-3-hydroxy-D-aspartate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-D-aspartate" RELATED [UniProt:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-JCYAYHJZSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12835921 "PubMed citation" is_a: CHEBI:60895 relationship: is_conjugate_base_of CHEBI:60897 relationship: is_enantiomer_of CHEBI:57251 is_a: CHEBI:35693 [Term] id: CHEBI:61221 name: penicilloate anion def: "A dicarboxylic acid anion arising from deprotonation of at least one of the carboxy groups of a penicilloic acid." [] synonym: "penicilloate anions" RELATED [ChEBI:] is_a: CHEBI:35693 [Term] id: CHEBI:61220 name: benzylpenicilloate(1-) def: "A penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from depeoronation of one of the two carboxy groups." [] synonym: "benzylpenicilloate" RELATED [ChEBI:] synonym: "benzylpenicilloate anion" RELATED [ChEBI:] synonym: "(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid" RELATED [ChemIDplus:] synonym: "C16H19N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/t11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCYWNSXLUZRKJX-RWMBFGLXSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13057-98-2 "CAS Registry Number" is_a: CHEBI:61221 relationship: is_conjugate_base_of CHEBI:61222 [Term] id: CHEBI:18327 name: N-formimidoyl-L-glutamate(2-) alt_id: CHEBI:12502 alt_id: CHEBI:21705 def: "A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid." [] synonym: "(2S)-2-(methanimidamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methanimidoyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:7274 relationship: has_functional_parent CHEBI:29988 is_a: CHEBI:35693 is_a: CHEBI:33558 [Term] id: CHEBI:21704 name: N-formimino-L-glutamate is_a: CHEBI:18327 is_a: CHEBI:33558 [Term] id: CHEBI:35757 name: monocarboxylic acid anion alt_id: CHEBI:25382 alt_id: CHEBI:13657 alt_id: CHEBI:3407 def: "A carboxylic acid anion formed when the carboxy group of a monocarboxylic acid is deprotonated." [] synonym: "monocarboxylic acid anions" RELATED [ChEBI:] synonym: "monocarboxylates" RELATED [ChEBI:] synonym: "monocarboxylate" RELATED [UniProt:] synonym: "Monocarboxylate" RELATED [KEGG COMPOUND:] synonym: "Carboxylate" RELATED [KEGG COMPOUND:] 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:15236 alt_id: CHEBI:26966 def: "A monocarboxylic acid anion that has formula C2H3O2S." [] synonym: "mercaptoacetate" RELATED [ChEBI:] synonym: "sulfanylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid." [] synonym: "(methylthio)acetate(1-)" RELATED [ChEBI:] synonym: "S-methylthioglycolate" RELATED [ChEBI:] synonym: "(methylthio)acetate anion" RELATED [ChEBI:] synonym: "(methylsulfanyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-methylthioglycollic acid anion" RELATED [ChEBI:] synonym: "[METHYLTHIO]ACETATE" RELATED [PDBeChem:] synonym: "(methylsulfanyl)acetate" RELATED [PDBeChem:] synonym: "C3H5O2S" RELATED FORMULA [ChEBI:] synonym: "CSCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3661093 "Reaxys Registry Number" xref: Gmelin:323968 "Gmelin Registry Number" xref: PDBeChem:MTG "PDBeChem" xref: Beilstein:3661093 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:47870 relationship: has_functional_parent CHEBI:30066 [Term] id: CHEBI:30089 name: acetate alt_id: CHEBI:13704 alt_id: CHEBI:40480 alt_id: CHEBI:22165 def: "The conjugate base of acetic acid." [] synonym: "acetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "CH3-COO(-)" RELATED [IUPAC:] synonym: "Azetat" RELATED [ChEBI:] synonym: "Ethanoat" RELATED [ChEBI:] synonym: "MeCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "ethanoate" RELATED [ChEBI:] synonym: "acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ACETATE ION" RELATED [PDBeChem:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] synonym: "CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-M" RELATED InChIKey [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: PDBeChem:ACT "PDBeChem" xref: ChEBI:C00033 "KEGG COMPOUND" xref: ChEBI:c0050 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:15366 is_a: CHEBI:35757 [Term] id: CHEBI:23123 name: chloroacetate def: "A monocarboxylic acid anion that is the conjugate base of chloroacetic acid." [] synonym: "Chloroacetic acid ion(1-)" RELATED [ChEBI:] synonym: "chloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "chloroacetate(1-)" RELATED [ChEBI:] synonym: "monochloroacetate anion" RELATED [ChEBI:] synonym: "chloroacetate anion" RELATED [ChEBI:] synonym: "monochloroacetic acid anion" RELATED [ChEBI:] synonym: "mono-chloroacetate" RELATED [ChEBI:] synonym: "C2H2ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0007 "UM-BBD compID" xref: Reaxys:1903575 "Reaxys Registry Number" xref: ChemIDplus:14526-03-5 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:27869 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 [Term] id: CHEBI:28240 name: dichloroacetate alt_id: CHEBI:23694 def: "A monocarboxylic acid anion that is the conjugate base of dichloroacetic acid." [] synonym: "dichloroacetate ion" RELATED [ChemIDplus:] synonym: "dichloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloracetate" RELATED [ChemIDplus:] synonym: "dichloroacetic acid ion(1-)" RELATED [ChemIDplus:] synonym: "C2HCl2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:200685 "Gmelin Registry Number" xref: Reaxys:3903873 "Reaxys Registry Number" xref: ChemIDplus:13425-80-4 "CAS Registry Number" xref: ChemIDplus:3903873 "Beilstein Registry Number" xref: ChEBI:c0012 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:36386 [Term] id: CHEBI:27455 name: trichloroacetate alt_id: CHEBI:27094 def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid." [] synonym: "trichloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,2-trichloroacetate" RELATED [ChEBI:] synonym: "trichloroacetate anion" RELATED [ChEBI:] 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=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNJBWRMUSHSURL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:200855 "Gmelin Registry Number" xref: Beilstein:3588433 "Beilstein Registry Number" xref: Reaxys:3588433 "Reaxys Registry Number" xref: ChemIDplus:14357-05-2 "CAS Registry Number" xref: ChEBI:c0016 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30956 [Term] id: CHEBI:23715 name: difluoroacetate def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid." [] synonym: "difluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "F2CHCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "C2HF2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBWZKZYHONABLN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3536875 "Beilstein Registry Number" xref: NIST Chemistry WebBook:83193-04-8 "CAS Registry Number" xref: Gmelin:324480 "Gmelin Registry Number" xref: Reaxys:3536875 "Reaxys Registry Number" xref: UM-BBD:c0800 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:23716 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 is_a: CHEBI:37143 [Term] id: CHEBI:18172 name: fluoroacetate alt_id: CHEBI:24063 alt_id: CHEBI:14273 def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of fluoroacetic acid." [] synonym: "fluoroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "fluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "FCH2CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "C2H2FO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:513-62-2 "CAS Registry Number" xref: Reaxys:3536125 "Reaxys Registry Number" xref: Gmelin:323482 "Gmelin Registry Number" xref: ChemIDplus:513-62-2 "CAS Registry Number" xref: Beilstein:3536125 "Beilstein Registry Number" xref: ChEBI:C06108 "KEGG COMPOUND" xref: ChEBI:c0801 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30775 [Term] id: CHEBI:27110 name: trifluoroacetate def: "A monocarboxylic acid anion that has formula C2F3O2." [] synonym: "CF3COO(-)" RELATED [ChEBI:] synonym: "tfa" RELATED [IUPAC:] synonym: "CF3CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "trifluoroacetate" EXACT [ChEBI:] synonym: "trifluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2F3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14477-72-6 "CAS Registry Number" xref: Gmelin:82342 "Gmelin Registry Number" xref: ChemIDplus:14477-72-6 "CAS Registry Number" xref: UM-BBD:c0799 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:45892 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 [Term] id: CHEBI:60868 name: DOSPA trifluoroacetate def: "A quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion." [] synonym: "2,3-dioleyloxy-N-[2-(sperminecarboxamido)ethyl]-N,N-dimethyl-1-propanaminium trifluoroacetate" RELATED [ChEBI:] synonym: "DOSPA" RELATED [SUBMITTER:] synonym: "N-(2-{[N(2),N(5)-bis(3-aminopropyl)ornithyl]amino}ethyl)-N,N-dimethyl-2,3-bis[(9Z)-octadec-9-en-1-yloxy]propan-1-aminium trifluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H111F3N6O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(F)(F)F.CCCCCCCC\\C=C/CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C54H110N6O3.C2HF3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;3-2(4,5)1(6)7/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;(H,6,7)/b21-19-,22-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XULFJDKZVHTRLG-JDVCJPALSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:8386142 "Reaxys Registry Number" relationship: has_part CHEBI:27110 is_a: CHEBI:35273 is_a: CHEBI:26735 [Term] id: CHEBI:16237 name: 4-chlorophenylacetate alt_id: CHEBI:20342 alt_id: CHEBI:11975 alt_id: CHEBI:11976 def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid." [] synonym: "(4-chlorophenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDPKJZJVTHSESZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3665314 "Beilstein Registry Number" xref: Reaxys:3665314 "Reaxys Registry Number" xref: ChEBI:CPD-1786 "MetaCyc" xref: ChEBI:c0385 "UM-BBD compID" xref: ChEBI:C03077 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30749 [Term] id: CHEBI:28440 name: (2,6-dihydroxyphenyl)acetate alt_id: CHEBI:19400 def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group." [] synonym: "2,6-Dihydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "(2,6-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CROCAQYJJNCZQH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C06207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:952 is_a: CHEBI:36059 [Term] id: CHEBI:16169 name: homogentisate alt_id: CHEBI:24615 alt_id: CHEBI:14410 alt_id: CHEBI:11452 def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group." [] synonym: "(2,5-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c(CC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3668593 "Reaxys Registry Number" 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 is_a: CHEBI:36059 [Term] id: CHEBI:18401 name: phenylacetate alt_id: CHEBI:14779 alt_id: CHEBI:25975 def: "A monocarboxylic acid anion that is the conjugate base of phenylacetic acid." [] synonym: "phenylacetate(1-)" RELATED [ChEBI:] synonym: "phenylacetic acid anion" RELATED [ChEBI:] synonym: "phenylacetate anion" RELATED [ChEBI:] synonym: "2-phenylethanoate" RELATED [ChEBI:] synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3539899 "Beilstein Registry Number" xref: Gmelin:327522 "Gmelin Registry Number" xref: Reaxys:3539899 "Reaxys Registry Number" xref: UM-BBD:c0211 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:35757 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 def: "A dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group." [] synonym: "(3,4-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "homoprotocatechuate" RELATED [ChEBI:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0272 "UM-BBD compID" xref: ChEBI:C01161 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:41941 relationship: has_functional_parent CHEBI:18401 is_a: CHEBI:36059 [Term] id: CHEBI:25147 name: mandelate def: "A hydroxy monocarboxylic acid anion that has formula C8H7O3." [] 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: "2-hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=IWYDHOAUDWTVEP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4135334 "Beilstein Registry Number" xref: Beilstein:3905858 "Beilstein Registry Number" xref: ChemIDplus:769-61-9 "CAS Registry Number" xref: Gmelin:328159 "Gmelin 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:18688 alt_id: CHEBI:11004 def: "A mandelate that has formula C8H7O3." [] synonym: "(R)-2-Hydroxy-2-phenylacetate" RELATED [KEGG COMPOUND:] synonym: "(2R)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mandelate" EXACT [KEGG COMPOUND:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-SSDOTTSWSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328161 "Gmelin Registry Number" xref: UM-BBD:611-71-2 "CAS Registry Number" xref: ChEBI:c0153 "UM-BBD compID" xref: ChEBI:C01983 "KEGG COMPOUND" is_a: CHEBI:25147 relationship: is_conjugate_base_of CHEBI:17656 [Term] id: CHEBI:17756 name: (S)-mandelate alt_id: CHEBI:11067 alt_id: CHEBI:18786 alt_id: CHEBI:11034 def: "A mandelate that has formula C8H7O3." [] synonym: "(2S)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328160 "Gmelin Registry Number" xref: UM-BBD:17199-29-0 "CAS 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: vanillylmandelate alt_id: CHEBI:1573 alt_id: CHEBI:20105 def: "The conjugate base of vanillylmandelic acid." [] synonym: "vanilmandelate" RELATED [ChEBI:] synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methoxy-4-hydroxymandelate" RELATED [KEGG COMPOUND:] synonym: "C9H9O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGQCWMIAEPEHNQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05584 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25147 is_a: CHEBI:36059 [Term] id: CHEBI:32804 name: 4-hydroxymandelate alt_id: CHEBI:12008 alt_id: CHEBI:20409 def: "A 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid." [] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:25147 is_a: CHEBI:58896 relationship: is_conjugate_base_of CHEBI:16388 [Term] id: CHEBI:27996 name: (R)-4-hydroxymandelate alt_id: CHEBI:18671 def: "A 4-hydroxymandelate that has formula C8H7O4." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-SSDOTTSWSA-M" RELATED InChIKey [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:18757 alt_id: CHEBI:11052 def: "A 4-hydroxymandelate that has formula C8H7O4." [] synonym: "(2S)-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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-M" RELATED InChIKey [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 def: "A hydroxy monocarboxylic acid anion that has formula C2H3O3." [] synonym: "hydroxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O3" RELATED FORMULA [ChEBI:] synonym: "OCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 4-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid." [] synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetate" RELATED [UM-BBD:] synonym: "(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13O3" RELATED FORMULA [UM-BBD:] synonym: "CC1=CC(=O)C(CC([O-])=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UJJNLVMCZZZXFW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0410 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:28045 is_a: CHEBI:35974 is_a: CHEBI:3992 [Term] id: CHEBI:20479 name: (5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate def: "A butenolide that has formula C6H4O7S." [] synonym: "4-sulfolactone" RELATED [UM-BBD:] 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: "C6H4O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WEEOYKXHMIPYQX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0553 "UM-BBD compID" is_a: CHEBI:33554 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:50523 [Term] id: CHEBI:48999 name: 4-hydroxyphenylacetate def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid." [] synonym: "4-hydroxybenzeneacetate" RELATED [ChEBI:] synonym: "(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-hydroxyphenyl)acetate" RELATED [ChEBI:] synonym: "2-(4-hydroxyphenyl)ethanoate" RELATED [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:4-HYDROXYPHENYLACETATE "MetaCyc" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:18101 is_a: CHEBI:35757 [Term] id: CHEBI:35902 name: oxo monocarboxylic acid anion alt_id: CHEBI:35901 alt_id: CHEBI:35178 synonym: "oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35903 is_a: CHEBI:35757 [Term] id: CHEBI:35973 name: 3-oxo monocarboxylic acid anion synonym: "3-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:19680 name: 2-methylacetoacetate synonym: "2-methyl-3-oxobutyrate" RELATED [ChEBI:] synonym: "2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CC(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCXJINGJZAOJHR-UHFFFAOYSA-M" RELATED InChIKey [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:21195 alt_id: CHEBI:6156 alt_id: CHEBI:13048 def: "A 3-oxo monocarboxylic acid anion that has formula C4H6NO3." [] synonym: "(2S)-2-amino-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Amino-acetoacetate" RELATED [KEGG COMPOUND:] synonym: "L-2-Amino-3-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03508 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:40673 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:35973 is_a: CHEBI:59814 [Term] id: CHEBI:17982 name: 6-acetamido-3-oxohexanoate alt_id: CHEBI:12203 alt_id: CHEBI:20154 alt_id: CHEBI:20692 def: "A 3-oxo monocarboxylic acid anion that has formula C8H12NO4." [] synonym: "6-acetamido-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GICCYAKQXAHHKY-UHFFFAOYSA-M" RELATED InChIKey [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:33190 name: 3-oxopropanoate alt_id: CHEBI:14564 alt_id: CHEBI:20180 alt_id: CHEBI:11877 def: "A 3-oxo monocarboxylic acid anion that has formula C3H3O3." [] synonym: "formylacetate" RELATED [ChEBI:] synonym: "3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "malonic semialdehyde" RELATED [UM-BBD:] synonym: "C3H3O3" RELATED FORMULA [UM-BBD:] synonym: "[H]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1997238 "Gmelin Registry Number" xref: ChEBI:c0287 "UM-BBD compID" xref: ChEBI:C00222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:17960 [Term] id: CHEBI:29743 name: 3-oxododecanoate alt_id: CHEBI:20167 alt_id: CHEBI:11873 def: "A 3-oxo monocarboxylic acid anion that has formula C12H21O3." [] synonym: "3-oxododecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxododecanoate" EXACT [KEGG COMPOUND:] synonym: "C12H21O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 3-oxo monocarboxylic acid anion that has formula C6H9O4." [] synonym: "(S)-2-Aceto-2-hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-acetyl-2-hydroxybutyrate" RELATED [ChEBI:] synonym: "(S)-2-Hydroxy-2-ethyl-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@](O)(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06006 "KEGG COMPOUND" xref: Beilstein:3604112 "Beilstein Registry Number" is_a: CHEBI:35973 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:27681 [Term] id: CHEBI:58034 name: flavonol 3-O-(6-O-malonyl-beta-D-glucoside)(1-) def: "Conjugate base of flavonol 3-O-(6-O-malonyl-beta-D-glucoside)." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H16O11R5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17155 is_a: CHEBI:35973 [Term] id: CHEBI:58577 name: biochanin A 7-O-beta-D-glucoside 6''-O-malonate def: "Conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H23O13" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t17-,22-,23+,24-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRCBYTZZZFFKEN-RBZNUJCTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28556 is_a: CHEBI:35973 [Term] id: CHEBI:58671 name: L-3-oxoalaninate def: "An L-amino acid anion, being the conjugate base of L-3-oxoalanine." [] synonym: "(2S)-2-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-formylglycinate" RELATED [ChEBI:] synonym: "C3H4NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTCKNXTTXDPJX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37012 is_a: CHEBI:35973 is_a: CHEBI:59814 [Term] id: CHEBI:58775 name: 3-oxo-3-ureidopropanoate def: "Conjugate base of 3-oxo-3-ureidopropanoic acid." [] synonym: "3-(carbamoylamino)-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCUUMUFWVSUBOL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:49049 [Term] id: CHEBI:57414 name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate def: "Conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid." [] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CC[C@@H](CC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYPXGAVDTZXOLE-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15567 is_a: CHEBI:36059 is_a: CHEBI:35973 [Term] id: CHEBI:57700 name: 2-methyl-3-oxopropanoate def: "The conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3." [] synonym: "2-methyl-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "CC(C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOKUMXABRRXHAR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16256 is_a: CHEBI:35973 [Term] id: CHEBI:57958 name: 3-dehydro-L-threonate def: "The conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3." [] synonym: "3-dehydro-L-threonate anion" RELATED [ChEBI:] synonym: "3-dehydro-L-threonate(1-)" RELATED [ChEBI:] synonym: "(2R)-2,4-dihydroxy-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O5" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCSGVVIUUUPOOJ-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16943 is_a: CHEBI:36059 is_a: CHEBI:35973 [Term] id: CHEBI:57978 name: 2-hydroxy-3-oxopropanoate def: "The conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3." [] synonym: "2-hydroxy-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-oxopropanoate(1-)" RELATED [ChEBI:] synonym: "2-hydroxy-3-oxopropanoate anion" RELATED [ChEBI:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16992 is_a: CHEBI:36059 is_a: CHEBI:35973 [Term] id: CHEBI:13705 name: acetoacetate def: "A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group." [] synonym: "3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanoic acid, 3-oxo-, ion(1-)" RELATED [ChemIDplus:] synonym: "Acetoacetate ion(1-)" RELATED [ChemIDplus:] synonym: "Acetoacetate" EXACT [KEGG COMPOUND:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:141-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C00164 "KEGG COMPOUND" xref: UM-BBD:c0069 "UM-BBD compID" xref: Reaxys:4128534 "Reaxys Registry Number" xref: Beilstein:4128534 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:15344 is_a: CHEBI:35973 [Term] id: CHEBI:35974 name: 4-oxo monocarboxylic acid anion synonym: "4-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:15777 name: 4-oxocyclohexanecarboxylate alt_id: CHEBI:20464 alt_id: CHEBI:12039 def: "A 4-oxo monocarboxylic acid anion that has formula C7H9O3." [] synonym: "4-Oxocyclohexanecarboxylate" EXACT [KEGG COMPOUND:] synonym: "4-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ketocyclohexanecarboxylate" RELATED [ChEBI:] synonym: "C7H9O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWLXUYGCLDGHJJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03767 "KEGG COMPOUND" is_a: CHEBI:35974 relationship: has_functional_parent CHEBI:27804 [Term] id: CHEBI:57583 name: 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate def: "Conjugate base of 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid." [] synonym: "6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC=CC(=O)C1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQEPLNUEGNSUTM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15953 is_a: CHEBI:35974 [Term] id: CHEBI:57706 name: 4-oxobutanoate def: "The conjugate base of 4-oxobutanoic acid; major species at pH 7.3." [] synonym: "succinate semialdehyde" RELATED [ChEBI:] synonym: "4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUJIQZEACWQSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35974 relationship: is_conjugate_base_of CHEBI:16265 [Term] id: CHEBI:57777 name: 1,4,5,6-tetrahydro-6-oxonicotinate def: "The conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3." [] synonym: "6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,6-tetrahydro-6-oxonicotinate anion" RELATED [ChEBI:] synonym: "C6H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CNC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDKCWSUZEUBWLP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16453 is_a: CHEBI:35974 [Term] id: CHEBI:57849 name: (R)-4-dehydropantoate def: "Conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3." [] synonym: "(R)-4-dehydropantoate anion" RELATED [ChEBI:] synonym: "(R)-4-dehydropantoate(1-)" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVMPYIKTQSOMHA-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16654 is_a: CHEBI:36059 is_a: CHEBI:35974 [Term] id: CHEBI:58135 name: 2-(hydroxymethyl)-4-oxobutanoate def: "The conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3." [] synonym: "2-(hydroxymethyl)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "OCC(CC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZXWGGGNYORFOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17413 is_a: CHEBI:36059 is_a: CHEBI:35974 [Term] id: CHEBI:61150 name: 2,3-dihydro-3-oxoanthranilate def: "A 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid." [] synonym: "6-amino-5-oxocyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "NC1C(=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,6H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNGLBZLLWEIQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35974 is_a: CHEBI:35902 relationship: is_tautomer_of CHEBI:36559 relationship: is_conjugate_base_of CHEBI:61149 [Term] id: CHEBI:35975 name: 5-oxo monocarboxylic acid anion synonym: "5-oxo monocarboxylic acid anions" RELATED [ChEBI:] 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=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=APWDZEIBFNZVND-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group." [] synonym: "5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-ketocaproate" RELATED [ChEBI:] synonym: "4-acetylbutyrate" RELATED [ChEBI:] synonym: "delta-oxocaproate" RELATED [ChEBI:] synonym: "5-ketohexanoate" RELATED [ChEBI:] synonym: "5-ketocaproate" RELATED [ChEBI:] synonym: "gamma-acetylbutyrate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGTZCLMLSSAXLD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15888 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35975 is_a: CHEBI:59558 is_a: CHEBI:59836 [Term] id: CHEBI:16120 name: 5-oxopentanoate alt_id: CHEBI:12156 alt_id: CHEBI:24328 alt_id: CHEBI:20623 alt_id: CHEBI:14323 def: "A 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group." [] synonym: "5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxovalerate" RELATED [ChEBI:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBKPPDYGFUZOAJ-UHFFFAOYSA-M" RELATED InChIKey [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:58951 is_a: CHEBI:26643 is_a: CHEBI:25798 [Term] id: CHEBI:58431 name: jasmonate def: "Conjugate base of jasmonic acid." [] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b4-3-/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNJFBWYDHIGLCU-HWKXXFMVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18292 is_a: CHEBI:35975 [Term] id: CHEBI:58863 name: futalosinate def: "Conjugate base of futalosine." [] synonym: "3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17N4O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEDWXCWBMDQNCV-SCFUHWHPSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51310 is_a: CHEBI:35975 [Term] id: CHEBI:58864 name: dehypoxanthine futalosinate def: "Conjugate base of dehypoxanthine futalosine." [] synonym: "3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H15O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWPBBHHZDYSYMS-ZXRVKKJVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51312 is_a: CHEBI:35975 [Term] id: CHEBI:57587 name: stipitatate(2-) def: "Dianion of stipitatic acid arising from deprotonation of the carboxylic acid and 6-hydroxy groups." [] synonym: "stipitatate dianion" RELATED [ChEBI:] synonym: "3-hydroxy-6-oxido-5-oxocyclohepta-1,3,6-triene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc([O-])c(=O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ANEBWDNUQVPSJT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15957 is_a: CHEBI:35975 is_a: CHEBI:36059 [Term] id: CHEBI:57626 name: limonin 17-beta-D-glucoside(1-) def: "The conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group." [] 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'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "limonin 17-beta-D-glucoside anion" RELATED [ChEBI:] synonym: "C32H41O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C([O-])=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYIKIBQJAJRKQM-WNCNYDOCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16063 is_a: CHEBI:35975 is_a: CHEBI:23931 is_a: CHEBI:22798 [Term] id: CHEBI:57949 name: 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-) def: "Trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "6-phosphonato-5-dehydro-2-deoxy-D-gluconate trianion" RELATED [ChEBI:] synonym: "2-deoxy-6-O-phosphonato-D-threo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-phosphonato-5-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "(3R,4S)-3,4-dihydroxy-5-oxo-6-(phosphonatooxy)hexanoate" RELATED [IUPAC:] synonym: "C6H8O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t3-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLUPOJQIFXQXIT-CVYQJGLWSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16925 is_a: CHEBI:58945 is_a: CHEBI:35975 is_a: CHEBI:36059 [Term] id: CHEBI:58219 name: mevaldate def: "A hydroxy monocarboxylic acid anion corresponding to the conjugate base of mevaldic acid; major species at pH 7.3." [] synonym: "3-hydroxy-3-methyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mevaldate anion" RELATED [ChEBI:] synonym: "mevaldate(1-)" RELATED [ChEBI:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWCYSIIDJAVQSK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17646 is_a: CHEBI:35975 is_a: CHEBI:36059 [Term] id: CHEBI:58284 name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate def: "The 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid." [] synonym: "C12H9O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDRDHXDYMGUCKE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17820 is_a: CHEBI:35975 [Term] id: CHEBI:35976 name: 6-oxo monocarboxylic acid anion synonym: "6-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:18322 name: 6-oxohexanoate alt_id: CHEBI:12226 alt_id: CHEBI:22265 alt_id: CHEBI:20749 def: "A straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "adipate semialdehyde" RELATED [UM-BBD:] synonym: "6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C06102 "KEGG COMPOUND" xref: ChEBI:c0112 "UM-BBD compID" 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:59203 is_a: CHEBI:22266 [Term] id: CHEBI:29001 name: (3R)-3-isopropenyl-6-oxoheptanoate alt_id: CHEBI:202 alt_id: CHEBI:18560 def: "A 6-oxo monocarboxylic acid anion that has formula C10H15O3." [] synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-SECBINFHSA-M" RELATED InChIKey [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:18540 name: (2E,4Z)-2-hydroxy-6-oxoocta-2,4,7-trienoate def: "A 6-oxo monocarboxylic acid anion that has formula C8H7O4." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIODCHLKBGSCT-QVXLNCAUSA-M" RELATED InChIKey [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 def: "A 6-oxo monocarboxylic acid anion that has formula C16H11Cl4O4." [] synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2Z,4Z,7-trienoate" RELATED [UM-BBD:] synonym: "(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=UTGDEXKGRFRGPM-ZGCJARKRSA-M" RELATED InChIKey [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 def: "A 6-oxo monocarboxylic acid anion that has formula C14H8Cl5O4." [] synonym: "(2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate" RELATED [KEGG COMPOUND:] synonym: "C14H8Cl5O4" RELATED FORMULA [ChEBI:] synonym: "C14H9Cl5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O\\C(C([O-])=O)=C(Cl)/C=C\\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/p-1/b6-5-,12-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=HXBWHTRCTIAYBX-ZCRLHDOISA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06651 "KEGG COMPOUND" xref: ChEBI:c0421 "UM-BBD compID" 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:1120 alt_id: CHEBI:19601 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:19620 alt_id: CHEBI:1138 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 def: "A 6-oxo monocarboxylic acid anion that has formula C12H9O6." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=CULGWEQEASHZHP-NINQLNBYSA-M" RELATED InChIKey [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 def: "A 6-oxo monocarboxylic acid anion that has formula C12H9O5." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=MWGXDZHCLRMDFE-TZFLZTJBSA-M" RELATED InChIKey [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 def: "A 6-oxo monocarboxylic acid anion that has formula C10H15O3." [] synonym: "(3S)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:] 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: "C10H15O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-VIFPVBQESA-M" RELATED InChIKey [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:58434 name: cis,trans-4-hydroxymuconic semialdehyde(1-) def: "Conjugate base of cis,trans-4-hydroxymuconic semialdehyde." [] synonym: "(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(\\C=C/C([O-])=O)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOJKLHNRGFVOS-REDYYMJGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18301 is_a: CHEBI:35976 [Term] id: CHEBI:58607 name: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate def: "Conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid." [] synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23O6" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b11-3-,16-6+/t12-,13-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRJXKKSJPNWKCP-PBEJIIKFSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35976 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:29086 [Term] id: CHEBI:58736 name: (S)-5-oxo-2,5-dihydro-2-furylacetate def: "Conjugate base of (S)-5-oxo-2,5-dihydro-2-furylacetic acid." [] synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48068 is_a: CHEBI:35976 [Term] id: CHEBI:57729 name: 3alpha-hydroxyglycyrrhetinate def: "The conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3." [] synonym: "3alpha-hydroxyglycyrrhetinate anion" RELATED [ChEBI:] synonym: "3alpha-hydroxy-11-oxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MPDGHEJMBKOTSU-GBWCSKBLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16317 is_a: CHEBI:35976 [Term] id: CHEBI:57760 name: 3-oxoglycyrrhetinate def: "The conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3." [] synonym: "3,11-dioxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H43O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGWDYPREORDRIT-LPXJIFNVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16404 is_a: CHEBI:35976 [Term] id: CHEBI:58068 name: 2-hydroxy-6-oxohexa-2,4-dienoate def: "The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3." [] synonym: "2-hydroxy-6-oxohexa-2,4-dienoate anion" RELATED [ChEBI:] synonym: "2-hydroxy-6-oxohexa-2,4-dienoate" EXACT [ChEBI:] synonym: "2-hydroxy-6-oxohexa-2,4-dienoate(1-)" RELATED [ChEBI:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C=C(/O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=KGLCZTRXNNGESL-WFTYEQLWSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:19774414 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17236 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:60885 name: (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate def: "A 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid." [] synonym: "(E,E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" RELATED [ChEBI:] synonym: "(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate" EXACT [UniProt:] synonym: "C12H10NO4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C(=O)\\C=C\\C=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=AFPIGEHQFVBSJA-ACIWFXKJSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12651123 "PubMed citation" xref: SUBMITTER:CPD-12502 "MetaCyc" is_a: CHEBI:35976 relationship: is_conjugate_base_of CHEBI:61027 is_a: CHEBI:36059 [Term] id: CHEBI:35979 name: dioxo monocarboxylic acid anion is_a: CHEBI:35902 [Term] id: CHEBI:29071 name: 3-deoxy-D-glycero-hexo-2,5-diulosonate alt_id: CHEBI:10901 alt_id: CHEBI:11790 alt_id: CHEBI:20004 def: "A dioxo monocarboxylic acid anion that has formula C6H7O6." [] synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IBGYNIRCYXIAON-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35979 relationship: is_conjugate_base_of CHEBI:15623 [Term] id: CHEBI:57278 name: 3-acylpyruvate def: "The conjugate base of a 3-acylpyruvic acid." [] synonym: "3-acylpyruvates" RELATED [ChEBI:] synonym: "C4H2O4R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:1447 is_a: CHEBI:35979 relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:57442 name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate def: "Conjugate base of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid." [] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-diketohexanoate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-WVZVXSGGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15624 is_a: CHEBI:36059 is_a: CHEBI:35979 [Term] id: CHEBI:58868 name: 3,7-dideoxy-D-threo-hepto-2,6-diuolosonate def: "Conjugate base of 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid." [] synonym: "3,7-dideoxy-D-threo-hepto-2,6-diuolosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJFMONKIKZMPK-INEUFUBQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:51822 is_a: CHEBI:35979 [Term] id: CHEBI:57814 name: triacetate(1-) def: "The conjugate base of triacetic acid; major species at pH 7.3." [] synonym: "3,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "triacetate" RELATED [ChEBI:] synonym: "triacetate anion" RELATED [ChEBI:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILJSQTXMGCGYMG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16558 is_a: CHEBI:35979 [Term] id: CHEBI:58055 name: 4,5-dioxopentanoate def: "The conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3." [] synonym: "4,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17204 is_a: CHEBI:35979 [Term] id: CHEBI:58136 name: 2,5-dioxopentanoate def: "The conjugate base of 2,5-dioxopentanoic acid; major species at pH 7.3." [] synonym: "2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHKNBDIQDAXGBL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17415 is_a: CHEBI:35979 [Term] id: CHEBI:58147 name: 4-(2-aminophenyl)-2,4-dioxobutanoate def: "The conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3." [] synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate anion" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-aminophenyl)-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8NO4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOVWYZQMPNAFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17442 is_a: CHEBI:35979 [Term] id: CHEBI:35980 name: trioxo monocarboxylic acid anion synonym: "trioxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:19338 name: 2,4,6-trioxoheptanoate def: "A trioxo monocarboxylic acid anion that has formula C7H7O5." [] synonym: "C7H7O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAKFRAZWNDUNDE-UHFFFAOYSA-M" RELATED InChIKey [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 anion synonym: "7-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:12266 name: 8-amino-7-oxononanoate def: "A 7-oxo monocarboxylic acid anion that has formula C9H16NO3." [] synonym: "8-Amino-7-oxononanoate" EXACT [KEGG COMPOUND:] synonym: "8-amino-7-oxononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO3" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUAHPAJOXVYFON-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An oxo monocarboxylic acid anion that has formula C9H7O3." [] 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=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXUIDZOMTRMIOE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:102239 "Gmelin Registry Number" xref: UM-BBD:c0267 "UM-BBD compID" xref: UM-BBD:29285-17-4 "CAS Registry Number" xref: Beilstein:4988854 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28759 is_a: CHEBI:35902 [Term] id: CHEBI:25798 name: oxopentanoates def: "The conjugate base of any oxopentanoic acid." [] synonym: "oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35902 is_a: CHEBI:59836 [Term] id: CHEBI:28644 name: 2-oxopentanoate alt_id: CHEBI:1257 alt_id: CHEBI:19753 def: "An oxopentanoate that has formula C5H7O3." [] synonym: "2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketovalerate" RELATED [ChEBI:] synonym: "2-oxovalerate" RELATED [ChEBI:] synonym: "2-Oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:533175 "Gmelin Registry Number" xref: Beilstein:3903935 "Beilstein 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 def: "An oxopentanoate that has formula C5H7O3." [] synonym: "3-oxovalerate" RELATED [ChEBI:] synonym: "3-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHSUFDYFOHSYHI-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An oxopentanoate carrying one oxo group at the 4-position." [] synonym: "4-oxovalerate" RELATED [ChEBI:] synonym: "laevulinate" RELATED [ChEBI:] synonym: "beta-acetylpropionate" RELATED [ChEBI:] synonym: "4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "levulinate" RELATED [ChEBI:] synonym: "3-acetylpropionate" RELATED [ChEBI:] synonym: "4-ketovalerate" RELATED [ChEBI:] synonym: "levulate" RELATED [ChEBI:] synonym: "gamma-ketovalerate" RELATED [ChEBI:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "5-amino-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-M" RELATED InChIKey [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:57411 name: (15Z)-12-oxophyto-10,15-dienoate def: "Conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid." [] synonym: "8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b7-3-/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-JMTMCXQRSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35902 relationship: is_conjugate_base_of CHEBI:15560 [Term] id: CHEBI:59427 name: (9R,13R)-12-oxophytodienoate def: "Conjugate base of (9R,13R)-12-oxophytodienoic acid." [] synonym: "8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-GTOOTHNYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35902 relationship: is_conjugate_base_of CHEBI:34005 [Term] id: CHEBI:35179 name: 2-oxo monocarboxylic acid anion def: "An oxo monocarboxylic acid anion having the oxo grouip at the 2-position." [] synonym: "2-oxo monocarboxylate" RELATED [ChEBI:] synonym: "a 2-oxo acid" RELATED [UniProt:] synonym: "2-oxo monocarboxylic acid anions" RELATED [ChEBI:] synonym: "C2O3R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35902 relationship: is_conjugate_base_of CHEBI:35910 [Term] id: CHEBI:11812 name: 3-hydroxy-3-methyl-2-oxobutanoate def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O4." [] synonym: "2-Oxo-3-hydroxyisovalerate" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-3-methyl-2-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOPJXBPONYBLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04181 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:17667 is_a: CHEBI:36059 [Term] id: CHEBI:11851 name: 3-methyl-2-oxobutanoate def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O3." [] synonym: "2-Oxo-3-methylbutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoisopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoisovalerate" RELATED [KEGG COMPOUND:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-M" RELATED InChIKey [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:15361 name: pyruvate alt_id: CHEBI:14987 alt_id: CHEBI:26462 def: "A 2-oxo monocarboxylic acid anion that has formula C3H3O3." [] synonym: "2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "2-oxopropanoate" RELATED [ChEBI:] synonym: "C3H3O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCTONWCANYUPML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:57-60-3 "CAS Registry Number" xref: Gmelin:2502 "Gmelin Registry Number" xref: Beilstein:3587721 "Beilstein Registry Number" xref: ChEBI:c0159 "UM-BBD compID" xref: ChEBI:C00022 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32816 relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:35179 [Term] id: CHEBI:17180 name: 3-hydroxypyruvate alt_id: CHEBI:11837 alt_id: CHEBI:14425 alt_id: CHEBI:20082 def: "A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of 3-hydroxypyruvic acid." [] synonym: "3-hydroxy-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:OH-PYR "MetaCyc" xref: Beilstein:3904014 "Beilstein Registry Number" xref: Reaxys:3904014 "Reaxys 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:20191 alt_id: CHEBI:11883 def: "A carboxyalkyl phosphate oxoanion resuting from deprotonation f the carboxy and phosphate groups of 3-phosphooxypyruvic acid." [] synonym: "2-oxo-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2O7P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C03232 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:61693 [Term] id: CHEBI:17271 name: 3-phosphonatopyruvate(3-) alt_id: CHEBI:59461 alt_id: CHEBI:11885 alt_id: CHEBI:20193 alt_id: CHEBI:58634 def: "Trianion of 3-phosphonopyruvic acid." [] synonym: "2-oxo-3-phosphonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonatopyruvate" RELATED [ChEBI:] synonym: "3-phosphonopyruvate" RELATED [UniProt:] synonym: "C3H2O6P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDDAVCOAOFSLD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6201899 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15361 relationship: has_functional_parent CHEBI:16215 relationship: is_conjugate_base_of CHEBI:30935 is_a: CHEBI:35757 [Term] id: CHEBI:17468 name: (4-bromophenylsulfanyl)pyruvate alt_id: CHEBI:12735 alt_id: CHEBI:22016 def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group." [] synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-Bromophenyl)-mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "S-(4-bromophenyl)sulfanylpyruvate" RELATED [ChEBI:] synonym: "C9H6BrO3S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJDFZNIKGFGPCR-UHFFFAOYSA-M" RELATED InChIKey [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 is_a: CHEBI:35179 [Term] id: CHEBI:29055 name: 3,4-dihydroxyphenylpyruvate alt_id: CHEBI:19890 alt_id: CHEBI:11698 def: "A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid." [] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" RELATED [ChEBI:] synonym: "C9H7O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQQFFJFGLSKYIR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:19891 [Term] id: CHEBI:18005 name: keto-phenylpyruvate alt_id: CHEBI:14784 alt_id: CHEBI:26007 alt_id: CHEBI:12821 def: "A 2-oxo monocarboxylic acid anion that has formula C9H7O3." [] synonym: "3-(4-hydroxyphenyl)pyruvate" RELATED [ChEBI:] synonym: "2-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl-2-oxopropanoate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:847922 "Gmelin Registry Number" xref: Beilstein:3944391 "Beilstein Registry Number" xref: ChEBI:C00166 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:30851 is_a: CHEBI:35179 [Term] id: CHEBI:36242 name: 3-(4-hydroxyphenyl)pyruvate alt_id: CHEBI:11725 alt_id: CHEBI:20425 alt_id: CHEBI:12016 alt_id: CHEBI:594665 alt_id: CHEBI:11727 def: "The anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid." [] synonym: "HPP" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Hydroxyphenyl)pyruvate" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:14593448 "PubMed citation" xref: CiteXplore:11948155 "PubMed citation" xref: ChEBI:c0235 "UM-BBD compID" xref: ChEBI:C01179 "KEGG COMPOUND" xref: Beilstein:3950858 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:15999 is_a: CHEBI:35179 [Term] id: CHEBI:55522 name: 3-fluoropyruvate def: "The anion of 3-fluoropyruvic acid." [] synonym: "C3H2FO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXABZTLXNODUTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4858545 "Beilstein Registry Number" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:55521 relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:55520 name: 3-(5-benzyloxyindol-3-yl)pyruvate def: "The anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid." [] synonym: "3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEYDEWBSPTABU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38468 relationship: is_conjugate_base_of CHEBI:55519 relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:18814 name: (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate def: "An arenesulfonate that has formula C10H6O7S." [] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRICKMGOUHGYSD-IWQZZHSRSA-L" RELATED InChIKey [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:11636 alt_id: CHEBI:19741 def: "A 2-oxo monocarboxylic acid anion that has formula C4H5O3." [] synonym: "alpha-oxobutyrate" RELATED [UM-BBD:] synonym: "2-ketobutyrate" RELATED [UM-BBD:] synonym: "2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketobutyrate" RELATED [UM-BBD:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3601760 "Beilstein Registry Number" xref: Gmelin:899148 "Gmelin Registry Number" xref: ChEBI:c0360 "UM-BBD compID" xref: ChEBI:C00109 "KEGG COMPOUND" 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:20451 alt_id: CHEBI:12029 def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O3S." [] synonym: "4-methylthio-2-oxobutanoate" EXACT [UniProt:] synonym: "4-(methylsulfanyl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group." [] synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:] synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium" 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: "4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate" RELATED [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UOKVQQMBGVMXPU-CJPDYEHRSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:9665212 "Reaxys Registry Number" xref: Beilstein:9665212 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:8944 is_a: CHEBI:35282 relationship: has_functional_parent CHEBI:16723 [Term] id: CHEBI:18253 name: 5-guanidino-2-oxopentanoate alt_id: CHEBI:20572 alt_id: CHEBI:12129 def: "A 2-oxo monocarboxylic acid anion that has formula C6H10N3O3." [] synonym: "5-carbamimidamido-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-5-guanidino-pentanoate" RELATED [ChEBI:] synonym: "5-guanidino-2-oxopentanoate" EXACT [ChEBI:] synonym: "2-oxo-5-guanidinopentanoate" RELATED [ChEBI:] synonym: "5-guanidino-2-oxo-pentanoate" RELATED [UniProt:] synonym: "C6H10N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03771 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:28116 [Term] id: CHEBI:17572 name: 5-amino-2-oxopentanoate alt_id: CHEBI:20540 alt_id: CHEBI:2026 alt_id: CHEBI:12104 def: "A 2-oxo monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "5-amino-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-5-aminopentanoate" RELATED [ChEBI:] synonym: "alpha-keto-delta-aminopentanoate" RELATED [ChEBI:] synonym: "2-oxo-5-amino-pentanoate" RELATED [ChEBI:] synonym: "2-Oxo-5-aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Keto-delta-aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-aminovalerate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-amino-pentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHGMFYTDQEALD-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O3." [] synonym: "alpha-keto-beta-methyl-n-valerate" RELATED [ChEBI:] synonym: "3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-M" RELATED InChIKey [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-oxovalerate alt_id: CHEBI:11049 alt_id: CHEBI:18755 alt_id: CHEBI:18568 alt_id: CHEBI:10888 def: "The conjugate base of (S)-3-methyl-2-oxopentanoic acid." [] synonym: "(3S)-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-methyl-2-oxovalerate" EXACT [ChEBI:] synonym: "(S)-3-methyl-2-oxopentanoate" RELATED [ChEBI:] synonym: "(3S)-3-Methyl-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904283 "Beilstein Registry Number" xref: ChEBI:C00671 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15614 is_a: CHEBI:28654 relationship: has_functional_parent CHEBI:31011 [Term] id: CHEBI:17865 name: 4-methyl-2-oxopentanoate alt_id: CHEBI:12020 alt_id: CHEBI:20438 def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O3." [] synonym: "4-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:] synonym: "alpha-ketoisocaproate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-M" RELATED InChIKey [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:13718 alt_id: CHEBI:22202 def: "A 2-oxo monocarboxylic acid anion that has formula C5H5O4." [] synonym: "2,4-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNRQTHVKJQUDDF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0158 "UM-BBD compID" xref: ChEBI:C02132 "KEGG COMPOUND" xref: UM-BBD:5699-58-1 "CAS Registry Number" 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 def: "A medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid." [] synonym: "2-Oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "2-ketohexanoate" RELATED [ChEBI:] synonym: "2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ketocaproate" RELATED [ChEBI:] synonym: "2-oxocaproate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:7045091 "PubMed citation" xref: CiteXplore:16014804 "PubMed citation" xref: ChEBI:C00902 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17308 is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:59836 [Term] id: CHEBI:36655 name: glyoxylate alt_id: CHEBI:35977 alt_id: CHEBI:24420 alt_id: CHEBI:14368 def: "The conjugate base of glyoxylic acid." [] synonym: "oxoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyoxylat" RELATED [ChEBI:] synonym: "C2HO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-M" RELATED InChIKey [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:51703 name: glyoxylate group synonym: "carboxylatocarbonyl group" RELATED [ChEBI:] synonym: "carboxylatocarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2O3R" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:36655 is_a: CHEBI:33249 [Term] id: CHEBI:51704 name: glyoxylates def: "Compounds containing a carboxylatocarbonyl (glyoxylate) group." [] synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35179 relationship: has_part CHEBI:51703 [Term] id: CHEBI:36656 name: phenylglyoxylate alt_id: CHEBI:13885 alt_id: CHEBI:14783 alt_id: CHEBI:25991 def: "A member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid." [] synonym: "benzoylformic acid anion" RELATED [ChEBI:] synonym: "oxo(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylglyoxylic acid anion" RELATED [ChEBI:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAQJJMHZNSSFSM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904908 "Beilstein Registry Number" xref: Gmelin:328162 "Gmelin Registry Number" xref: ChEBI:PHENYLGLYOXYLATE "MetaCyc" xref: Reaxys:3904908 "Reaxys Registry Number" is_a: CHEBI:51704 relationship: is_conjugate_base_of CHEBI:18280 relationship: has_functional_parent CHEBI:36655 [Term] id: CHEBI:17162 name: 2-oxostearate alt_id: CHEBI:11645 alt_id: CHEBI:19755 def: "A 2-oxo monocarboxylic acid anion that has formula C18H33O3." [] synonym: "2-oxooctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=JUCAMRNDACLKGY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C00869 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25629 is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:231588 relationship: is_conjugate_base_of CHEBI:30820 [Term] id: CHEBI:11641 name: 2-oxopent-4-enoate def: "A 2-oxo monocarboxylic acid anion that has formula C5H5O3." [] synonym: "Oxopent-4-enoate" RELATED [KEGG COMPOUND:] synonym: "2-oxopent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxopent-4-enoate" EXACT [KEGG COMPOUND:] synonym: "C5H5O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOXRYJAWRSNUJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0042 "UM-BBD compID" xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" 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 def: "A 2-oxo monocarboxylic acid anion that has formula C6H7O3." [] synonym: "2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:38353 [Term] id: CHEBI:19751 name: trans-2-oxohex-4-enoate def: "A 2-oxohex-4-enoate that has formula C6H7O3." [] synonym: "(E)-2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "(4E)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-NSCUHMNNSA-M" RELATED InChIKey [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 def: "A 2-oxohex-4-enoate that has formula C6H7O3." [] 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=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38351 relationship: is_conjugate_base_of CHEBI:38352 [Term] id: CHEBI:11561 name: 2-dehydropantoate def: "A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid." [] synonym: "2-Dehydropantoate" EXACT [KEGG COMPOUND:] 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=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKVVTUWHANFMQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:2-DEHYDROPANTOATE "MetaCyc" xref: KEGG COMPOUND:C00966 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:17094 [Term] id: CHEBI:53338 name: 3-hydroxy-3-methyl-2-oxopentanoate def: "The conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid." [] synonym: "3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04237 "KEGG COMPOUND" is_a: CHEBI:35179 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:28710 is_a: CHEBI:58956 [Term] id: CHEBI:27765 name: (S)-3-hydroxy-3-methyl-2-oxopentanoate alt_id: CHEBI:18736 alt_id: CHEBI:379 def: "The (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate." [] synonym: "(S)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "(3S)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-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=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-LURJTMIESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06005 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:49257 is_a: CHEBI:53338 relationship: is_conjugate_base_of CHEBI:53335 [Term] id: CHEBI:49257 name: (R)-3-hydroxy-3-methyl-2-oxopentanoate def: "The conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate." [] synonym: "(R)-3-Hydroxy-3-methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "(R)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-ZCFIWIBFSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14463 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:34008 relationship: is_enantiomer_of CHEBI:27765 is_a: CHEBI:53338 [Term] id: CHEBI:53800 name: 4-hydroxy-2-oxohexanoate def: "A medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively." [] synonym: "4-hydroxy-2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CCC(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALFQPWXBAWHVDP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0206 "UM-BBD compID" xref: KEGG COMPOUND:C06762 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:27530 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:58954 is_a: CHEBI:59558 is_a: CHEBI:59835 is_a: CHEBI:59836 [Term] id: CHEBI:55525 name: 2-oxononanoate def: "The anion of 2-oxononanoic acid." [] synonym: "2-oxononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHDOPXQMNJDYDK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:55523 relationship: has_functional_parent CHEBI:32361 [Term] id: CHEBI:55527 name: 4-(hydroxymethylphosphinyl)-2-oxobutyrate def: "The carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid." [] synonym: "4-(hydroxymethylphosphinyl)-2-oxobutanoate" RELATED [ChEBI:] synonym: "4-[hydroxy(methyl)phosphoryl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJTNHDYMQPHXFO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:55526 [Term] id: CHEBI:58400 name: 2-oxophytanate alt_id: CHEBI:19758 def: "Conjugate base of 2-oxophytanic acid." [] synonym: "3,7,11,15-tetramethyl-2-oxohexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQJGVSCAFSXDSB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18168 is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:15756 relationship: has_functional_parent CHEBI:7896 is_a: CHEBI:57560 [Term] id: CHEBI:58403 name: 3,5,3'-triiodothyropyruvate def: "Conjugate base of 3,5,3'-triiodothyropyruvic acid." [] synonym: "3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8I3O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZLGNJCPGBOQIB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18184 is_a: CHEBI:37142 is_a: CHEBI:35179 [Term] id: CHEBI:58538 name: (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate def: "Trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions." [] synonym: "(3R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZJFVXDTNBHTKZ-UWTATZPHSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27951 is_a: CHEBI:58945 is_a: CHEBI:35179 [Term] id: CHEBI:58556 name: (S)-2-amino-6-oxopimelate def: "Conjugate base of (S)-2-amino-6-oxopimelic acid." [] synonym: "(2S)-2-ammonio-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKCSFKLWNHUBDY-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28245 is_a: CHEBI:35238 is_a: CHEBI:35179 [Term] id: CHEBI:58586 name: 4-hydroxyphenylglyoxylate def: "Conjugate base of 4-hydroxyphenylglyoxylic acid." [] synonym: "(4-hydroxyphenyl)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXFJZKUFXHWWAJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3543590 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28719 is_a: CHEBI:35179 [Term] id: CHEBI:59353 name: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate def: "Conjugate base of (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid." [] synonym: "(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1\\C=C\\C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=HMXOGGUFCBUALL-AATRIKPKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:59354 [Term] id: CHEBI:58815 name: 5-methylthio-2-oxopentanoate def: "Conjugate base of 5-methylthio-2-oxopentanoic acid." [] synonym: "5-(methylsulfanyl)-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPJMAJLPWRBNBU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50260 is_a: CHEBI:35179 [Term] id: CHEBI:57479 name: 2,6-dioxo-6-phenylhexanoate def: "Conjugate acid of 2,6-dioxo-6-phenylhexanoate." [] synonym: "2,6-dioxo-6-phenylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHAWELFEJQCZFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15707 is_a: CHEBI:35179 [Term] id: CHEBI:57633 name: (S)-3-(indol-3-yl)-2-oxobutyrate def: "The conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid." [] synonym: "(3S)-3-(1H-indol-3-yl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSANSNPZLCXLRK-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16083 is_a: CHEBI:35179 [Term] id: CHEBI:57678 name: 3-mercaptopyruvate def: "The conjugate base of 3-mercaptopyruvic acid." [] synonym: "2-oxo-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJOLFAIGOXZBCI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3933339 "Beilstein Registry Number" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:16208 [Term] id: CHEBI:57735 name: 2-oxosuccinamate def: "The conjugate base of 2-oxosuccinamic acid; major species at pH 7.3." [] synonym: "3-carbamoyl-2-oxopropanoate" RELATED [ChEBI:] synonym: "4-amino-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4NO4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONGPAWNLFDCRJE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16327 is_a: CHEBI:35179 is_a: CHEBI:37622 [Term] id: CHEBI:57774 name: 2-acetyllactate def: "The conjugate base of 2-acetyllactic acid; major species at pH 7.3." [] synonym: "2-acetyllactate anion" RELATED [ChEBI:] synonym: "2-acetyllactate(1-)" RELATED [ChEBI:] synonym: "2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C(C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7089436 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16444 is_a: CHEBI:36059 is_a: CHEBI:35179 [Term] id: CHEBI:57824 name: oxalurate alt_id: CHEBI:25736 def: "The conjugate base of oxaluric acid; major species at pH 7.3." [] synonym: "oxalurate anion" RELATED [ChEBI:] synonym: "oxalurate(1-)" RELATED [ChEBI:] synonym: "(carbamoylamino)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(carbamoylamino)-2-oxoacetate" RELATED [ChEBI:] synonym: "C3H3N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWBHMRBRLOJJAA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905016 "Beilstein Registry Number" xref: Gmelin:1851761 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16582 is_a: CHEBI:35179 [Term] id: CHEBI:57927 name: oxaloacetate 4-methyl ester def: "Conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3." [] synonym: "4-methoxy-2,4-dioxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxaloacetate 4-methyl ester(1-)" RELATED [ChEBI:] synonym: "oxaloacetate 4-methyl ester anion" RELATED [ChEBI:] synonym: "C5H5O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MAIRDOOJJIGWBJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16859 is_a: CHEBI:35179 [Term] id: CHEBI:57940 name: 3-sulfonatopyruvate(2-) def: "An organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3." [] synonym: "3-sulfonatopyruvate" RELATED [ChEBI:] synonym: "2-oxo-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-sulfonatopyruvate dianion" RELATED [ChEBI:] synonym: "C3H2O6S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16894 is_a: CHEBI:35179 is_a: CHEBI:33554 [Term] id: CHEBI:58023 name: (3,5-diiodo-4-oxidophenyl)pyruvate(2-) def: "The conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3." [] synonym: "3-(3,5-diiodo-4-oxidophenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3,5-diiodo-4-oxidophenyl)pyruvate" RELATED [ChEBI:] synonym: "(3,5-diiodo-4-oxidophenyl)pyruvate dianion" RELATED [ChEBI:] synonym: "C9H4I2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17131 is_a: CHEBI:35179 [Term] id: CHEBI:58348 name: 3-[hydroxy(oxido)phosphoranyl]pyruvate(2-) def: "A 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3." [] synonym: "3-[hydroxy(oxido)phosphoranyl]pyruvate" RELATED [ChEBI:] synonym: "3-(dioxidophosphoranyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[hydroxy(oxido)phosphoranyl]pyruvate dianion" RELATED [ChEBI:] synonym: "C3H3O5P" RELATED FORMULA [ChEBI:] synonym: "[H]P([O-])(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHAFWRWGHGSZDL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18007 is_a: CHEBI:35179 [Term] id: CHEBI:15740 name: formate alt_id: CHEBI:14276 alt_id: CHEBI:24081 def: "The conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects." [] synonym: "formylate" RELATED [ChEBI:] synonym: "aminate" RELATED [ChEBI:] synonym: "formate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen carboxylate" RELATED [ChEBI:] synonym: "formic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "HCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "methanoate" RELATED [ChEBI:] synonym: "CHO2" RELATED FORMULA [ChEBI:] synonym: "[H]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71-47-6 "CAS Registry Number" xref: CiteXplore:3946945 "PubMed citation" xref: Beilstein:1901205 "Beilstein Registry Number" xref: Gmelin:1006 "Gmelin 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:18245 name: carboxylato group alt_id: CHEBI:29350 synonym: "carboxylato" EXACT IUPAC_NAME [IUPAC:] synonym: "-COO(-)" RELATED [IUPAC:] synonym: "CO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15740 is_a: CHEBI:33249 [Term] id: CHEBI:28868 name: fatty acid anion alt_id: CHEBI:24022 alt_id: CHEBI:13634 alt_id: CHEBI:4985 def: "The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid." [] synonym: "acidos grasos anionicos" RELATED [ChEBI:] synonym: "fatty acid anions" RELATED [ChEBI:] synonym: "anion de l'acide gras" RELATED [ChEBI:] synonym: "Fettsaeureanionen" RELATED [ChEBI:] synonym: "Fettsaeureanion" RELATED [ChEBI:] synonym: "acido graso anionico" RELATED [ChEBI:] synonym: "fatty acid anion" EXACT [UniProt:] synonym: "Fatty acid anion" EXACT [KEGG COMPOUND:] synonym: "Alkanate" RELATED [KEGG COMPOUND:] synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:18628202 "PubMed citation" xref: KEGG COMPOUND:C02403 "KEGG COMPOUND" is_a: CHEBI:18059 is_a: CHEBI:35757 [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 mycolate is_a: CHEBI:25437 [Term] id: CHEBI:18195 name: alpha,alpha'-trehalose 6,6'-bismycolate alt_id: CHEBI:12282 alt_id: CHEBI:10198 alt_id: CHEBI:22362 def: "A trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose." [] synonym: "6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl 6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha'-Trehalose 6,6'-bismycolate" EXACT [KEGG COMPOUND:] synonym: "C76H142O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\\C=C\\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTTNQXWXPJHFRB-DJPNOUAQSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01160002 "LIPID MAPS instance" xref: CiteXplore:16341241 "PubMed citation" xref: KEGG COMPOUND:C04465 "KEGG COMPOUND" is_a: CHEBI:27083 [Term] id: CHEBI:60486 name: trehalose monomycolate def: "Any trehalose bearing a single O-mycolate substituent; obtained via extraction of the cell wall of Mycobacterium bovis." [] synonym: "trehalose monomycolates" RELATED [ChEBI:] is_a: CHEBI:27083 [Term] id: CHEBI:18234 name: alpha,alpha'-trehalose 6-mycolate alt_id: CHEBI:10199 alt_id: CHEBI:12283 alt_id: CHEBI:22363 def: "A trehalose monomycolate comprising alpha,alpha'-trehalose having the mycolate group attached to the 6-position." [] synonym: "6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha'-Trehalose 6-mycolate" EXACT [KEGG COMPOUND:] synonym: "C44H82O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)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=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIYJLQPZULMTGY-HNBCZZSGSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01160001 "LIPID MAPS instance" xref: KEGG COMPOUND:C04218 "KEGG COMPOUND" is_a: CHEBI:60486 [Term] id: CHEBI:2580 name: unsaturated fatty acid anion def: "Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety." [] is_a: CHEBI:28868 [Term] id: CHEBI:37570 name: pentadienoate synonym: "pentadienoates" RELATED [ChEBI:] is_a: CHEBI:58951 is_a: CHEBI:2580 [Term] id: CHEBI:36030 name: pentenoate def: "A short-chain, saturated fatty acid anion that is the conjugate base of any pentenoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "pentenoates" RELATED [ChEBI:] synonym: "pentenoate" EXACT [ChEBI:] is_a: CHEBI:58951 is_a: CHEBI:2580 is_a: CHEBI:59203 [Term] id: CHEBI:35935 name: pent-4-enoate def: "A pentenoate having the double bond at the 4-position." [] synonym: "pent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pentenoate" RELATED [ChEBI:] synonym: "allylacetate" RELATED [ChEBI:] synonym: "Allylacetat" RELATED [ChEBI:] synonym: "C5H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVAMZGADVCBITI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3536584 "Beilstein Registry Number" xref: CiteXplore:1493592 "PubMed citation" xref: Reaxys:3536584 "Reaxys 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:13049 alt_id: CHEBI:21197 def: "A L-alpha-amino acid anion that has formula C5H7ClNO2." [] synonym: "(2S)-2-amino-4-chloropent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7ClNO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(Cl)=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=WLZNZXQYFWOBGU-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35935 is_a: CHEBI:59814 relationship: is_conjugate_acid_of CHEBI:15885 [Term] id: CHEBI:36029 name: butenoate synonym: "butenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58951 is_a: CHEBI:2580 [Term] id: CHEBI:35900 name: but-3-enoate def: "A butenoate having the double bond at the 3-position." [] synonym: "but-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propenylcarboxylate" RELATED [ChEBI:] synonym: "3-butenoate" RELATED [ChEBI:] synonym: "beta-butenoate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVEOYINWKBTPIZ-UHFFFAOYSA-M" RELATED InChIKey [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:19482 alt_id: CHEBI:11530 def: "The conjugate base of but-2-enoic acid." [] synonym: "but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butenoate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324282 "Gmelin Registry Number" xref: Beilstein:3587578 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17217 is_a: CHEBI:36029 [Term] id: CHEBI:35899 name: crotonate def: "The conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source." [] synonym: "(2E)-2-butenoate" RELATED [ChEBI:] synonym: "alpha-butenoate" RELATED [ChEBI:] synonym: "(E)-crotonate" RELATED [ChEBI:] synonym: "trans-crotonate" RELATED [ChEBI:] synonym: "alpha-crotonate" RELATED [ChEBI:] synonym: "(2E)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-methacrylate" RELATED [ChEBI:] synonym: "beta-methylacrylate" RELATED [ChEBI:] synonym: "3-methylacrylate" RELATED [ChEBI:] synonym: "2-butenoate" RELATED [ChEBI:] synonym: "trans-2-butenoate" RELATED [ChEBI:] synonym: "(E)-2-butenoate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:8867639 "PubMed citation" xref: CiteXplore:7387331 "PubMed citation" is_a: CHEBI:36258 relationship: is_conjugate_base_of CHEBI:41131 [Term] id: CHEBI:36254 name: isocrotonate def: "A but-2-enoate having a cis- double bond at C-2." [] synonym: "cis-2-butenoate" RELATED [ChEBI:] synonym: "(Z)-2-butenoate" RELATED [ChEBI:] synonym: "cis-crotonate" RELATED [ChEBI:] synonym: "(2Z)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-crotonate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36253 is_a: CHEBI:36258 is_a: CHEBI:2580 is_a: CHEBI:58951 [Term] id: CHEBI:11946 name: 4-(trimethylammonio)but-2-enoate def: "An amino-acid betaine that has formula C7H13NO2." [] synonym: "4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(trimethylammonio)but-2-enoate" EXACT [UniProt:] synonym: "C7H13NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C[N+](C)(C)C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A 4-(trimethylammonio)but-2-enoate that has formula C7H13NO2." [] synonym: "(3-carboxyallyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "Crotonsaeurebetain" RELATED [ChemIDplus:] synonym: "crotonic acid betaine" RELATED [ChemIDplus:] synonym: "croton betaine" RELATED [ChemIDplus:] synonym: "(2E)-4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-SNAWJCMRSA-N" RELATED InChIKey [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:24554 name: hexadienoate synonym: "hexadienoates" RELATED [ChEBI:] is_a: CHEBI:2580 is_a: CHEBI:59558 [Term] id: CHEBI:36550 name: sorbate def: "A hexadienoate that has formula C6H7O2." [] synonym: "hexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexa-2,4-dienoate" RELATED [ChEBI:] synonym: "C6H7O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CC([H])=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3931312 "Beilstein Registry Number" is_a: CHEBI:24554 relationship: is_conjugate_base_of CHEBI:35962 [Term] id: CHEBI:25637 name: octadienoate is_a: CHEBI:2580 is_a: CHEBI:59558 [Term] id: CHEBI:36061 name: octa-2,4-dienoate is_a: CHEBI:25637 [Term] id: CHEBI:25653 name: octatrienoate is_a: CHEBI:2580 is_a: CHEBI:59558 [Term] id: CHEBI:36060 name: octa-2,4,7-trienoate is_a: CHEBI:25653 [Term] id: CHEBI:60025 name: (5Z,7E,9E,14Z,17Z)-icosapentaenoate def: "The conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3." [] synonym: "(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E,9E,14Z,17Z)-icosapentaenoate anion" RELATED [ChEBI:] synonym: "(5Z,7E,9E,14Z,17Z)-icosapentaenoate" EXACT [UniProt:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/CCC\\C=C\\C=C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=XGTCGDUVXWLURC-FZNBEQTOSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:2580 relationship: is_conjugate_base_of CHEBI:29457 [Term] id: CHEBI:32372 name: palmitoleate def: "The conjugate base of palmitoleic acid; major species at pH 7.3." [] synonym: "(Z)-hexadec-9-enoate" RELATED [ChEBI:] synonym: "(Z)-9-hexadecenoate" RELATED [ChEBI:] synonym: "palmitolinoleate" RELATED [ChEBI:] synonym: "cis-9-hexadecenoate" RELATED [ChEBI:] synonym: "(9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Delta(9)-hexadecenoate" RELATED [ChEBI:] synonym: "zoomarate" RELATED [ChEBI:] synonym: "9-cis-hexadecenoate" RELATED [ChEBI:] synonym: "C16H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6394065 "Beilstein Registry Number" xref: Gmelin:1789543 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28716 is_a: CHEBI:57560 is_a: CHEBI:2580 [Term] id: CHEBI:25626 name: octadecadienoate def: "Any long-chain, unsaturated fatty acid anion that is the conjugate base of an octadecadienoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "octadecadienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:57560 is_a: CHEBI:2580 [Term] id: CHEBI:30245 name: linoleate alt_id: CHEBI:20826 alt_id: CHEBI:14515 alt_id: CHEBI:12272 def: "An octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid." [] synonym: "cis-Delta(9,12)-octadecadienoate" RELATED [ChEBI:] synonym: "(Z,Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "linoleic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "cis,cis-linoleate" RELATED [ChEBI:] synonym: "cis,cis-9,12-octadecadienoate" RELATED [ChEBI:] synonym: "(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "(9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:667201 "Gmelin Registry Number" xref: Reaxys:4139597 "Reaxys Registry Number" xref: ChemIDplus:1509-85-9 "CAS Registry Number" xref: Beilstein:4139597 "Beilstein 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 def: "An octadecadienoate that has formula C18H31O2." [] synonym: "octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11-octadecadienoate" RELATED [ChEBI:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-UHFFFAOYSA-M" RELATED InChIKey [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:20824 alt_id: CHEBI:12271 def: "An octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group." [] synonym: "(9Z,11E)-octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16890934 "PubMed citation" relationship: is_conjugate_base_of CHEBI:32798 is_a: CHEBI:38393 [Term] id: CHEBI:32423 name: gadelaidate def: "An unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group." [] synonym: "(E)-eicos-9-enoate" RELATED [ChEBI:] synonym: "(9E)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Delta(9)-eicosenoate" RELATED [ChEBI:] synonym: "gadelaidate anion" RELATED [ChEBI:] synonym: "eicos-9t-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LQJBNNIYVWPHFW-VAWYXSNFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32422 is_a: CHEBI:58950 is_a: CHEBI:2580 [Term] id: CHEBI:32420 name: gadoleate def: "A unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "(9Z)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "eicos-9c-enoate" RELATED [ChEBI:] synonym: "(Z)-eicos-9-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LQJBNNIYVWPHFW-QXMHVHEDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32419 is_a: CHEBI:58950 is_a: CHEBI:2580 [Term] id: CHEBI:32393 name: erucate def: "A unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "docos-13c-enoate" RELATED [ChEBI:] synonym: "(13Z)-docos-13-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-13-docosenoate" RELATED [ChEBI:] synonym: "cis-Delta(13)-docosenoate" RELATED [ChEBI:] synonym: "C22H41O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=DPUOLQHDNGRHBS-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6116536 "Beilstein Registry Number" xref: Gmelin:385960 "Gmelin Registry Number" xref: Reaxys:6116536 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:28792 is_a: CHEBI:58950 is_a: CHEBI:2580 [Term] id: CHEBI:30823 name: oleate alt_id: CHEBI:25663 alt_id: CHEBI:14684 def: "A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "(Z)-9-octadecenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Oleat" RELATED [ChEBI:] synonym: "cis-9-octadecenoate" RELATED [CBN:] synonym: "(9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "oleic acid anion" RELATED [ChEBI:] synonym: "oleate" EXACT [UniProt:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1913148 "Beilstein Registry Number" xref: Reaxys:1913148 "Reaxys Registry Number" xref: Gmelin:344067 "Gmelin Registry Number" xref: ChemIDplus:115-06-0 "CAS Registry Number" xref: CiteXplore:12429352 "PubMed citation" is_a: CHEBI:57560 is_a: CHEBI:2580 relationship: is_conjugate_base_of CHEBI:16196 [Term] id: CHEBI:32377 name: petroselaidate def: "A C18, omega-12, long straight-chain monounsaturated fatty acid anion; and the conjugate base of petroselaidic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "trans-octadec-6-enoate" RELATED [ChEBI:] synonym: "trans-Delta(6)-octadecenoate" RELATED [ChEBI:] synonym: "trans-6-octadecenoate" RELATED [ChEBI:] synonym: "octadec-6t-enoate" RELATED [ChEBI:] synonym: "6E-octadecenoate" RELATED [ChEBI:] 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=1S/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:] synonym: "InChIKey=CNVZJPUDSLNTQU-OUKQBFOZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:30829 is_a: CHEBI:57560 is_a: CHEBI:2580 [Term] id: CHEBI:32375 name: petroselinate def: "A C18, omega-12, long straight-chain monounsaturated fatty acid anion that is the conjugate base of petroselinic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "cis-omega-12-octadecenoate" RELATED [ChEBI:] synonym: "(Z)-6-octadecenoate" RELATED [ChEBI:] synonym: "(6Z)-petroselinate" RELATED [ChEBI:] synonym: "cis-octadec-6-enoate" RELATED [ChEBI:] synonym: "cis-petroselinate" RELATED [ChEBI:] synonym: "cis-Delta(6)-octadecenoate" RELATED [ChEBI:] 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=1S/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:] synonym: "InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28194 is_a: CHEBI:57560 is_a: CHEBI:2580 [Term] id: CHEBI:50498 name: vaccenate def: "A long-chain, unsaturated fatty acid anion and the conjugate base of vaccenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "11-octadecenoate" RELATED [ChEBI:] synonym: "octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36023 is_a: CHEBI:57560 is_a: CHEBI:2580 is_a: CHEBI:59203 [Term] id: CHEBI:30827 name: cis-vaccenate def: "A vaccenate that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group." [] 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=1S/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:] synonym: "InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3669086 "Reaxys Registry Number" xref: Beilstein:3669086 "Beilstein Registry Number" xref: CiteXplore:4380382 "PubMed citation" relationship: is_conjugate_base_of CHEBI:50464 is_a: CHEBI:50498 [Term] id: CHEBI:30828 name: trans-vaccenate def: "A vaccenate having a trans- double bond." [] synonym: "trans-11-vaccenate" RELATED [ChEBI:] synonym: "trans-octadec-11-enoate" RELATED [ChEBI:] synonym: "11(E)-vaccenate" RELATED [ChEBI:] synonym: "octadec-11(E)-enoate" RELATED [ChEBI:] synonym: "trans-11-octadecenoate" RELATED [ChEBI:] 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=1S/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:] synonym: "InChIKey=UWHZIFQPPBDJPM-BQYQJAHWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28727 is_a: CHEBI:50498 [Term] id: CHEBI:32426 name: gondoate def: "A very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "(11Z)-icos-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "11-(cis)-eiconsenoate" RELATED [ChEBI:] synonym: "(Z)-eicos-11-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4449786 "Beilstein Registry Number" xref: Reaxys:4449786 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:32425 is_a: CHEBI:58950 is_a: CHEBI:2580 [Term] id: CHEBI:33163 name: caproleate def: "A medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of caproleic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "dec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-decenoate" RELATED [ChEBI:] synonym: "Delta(9)-decenoate" RELATED [ChEBI:] synonym: "C10H17O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=KHAVLLBUVKBTBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32381 is_a: CHEBI:59558 is_a: CHEBI:59203 is_a: CHEBI:2580 [Term] id: CHEBI:32414 name: cis-parinarate def: "A straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group." [] synonym: "alpha-parinarate" RELATED [ChEBI:] synonym: "octadeca-9c,11t,13t,15c-tetraenoate" RELATED [ChEBI:] synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-parinarate" RELATED [ChEBI:] synonym: "(Z,E,E,Z)-octadeca-9,11,13,15-tetraenoate" RELATED [ChEBI:] synonym: "9-cis,11-trans,13-trans,15-cis-octadecatetraenoate" RELATED [ChEBI:] synonym: "C18H27O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=IJTNSXPMYKJZPR-ZSCYQOFPSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32409 is_a: CHEBI:57560 is_a: CHEBI:2580 is_a: CHEBI:59203 [Term] id: CHEBI:32416 name: trans-parinarate def: "A straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group." [] synonym: "all-trans-parinarate" RELATED [ChEBI:] synonym: "beta-parinarate" RELATED [ChEBI:] synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-parinarate" RELATED [ChEBI:] synonym: "octadeca-9t,11t,13t,15t-tetraenoate" RELATED [ChEBI:] synonym: "C18H27O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=IJTNSXPMYKJZPR-BYFNFPHLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32410 is_a: CHEBI:57560 is_a: CHEBI:59203 is_a: CHEBI:2580 [Term] id: CHEBI:36434 name: octadecatrienoate def: "A C18, straight-chain, unsaturated long-chain fatty acid anion and the conjugate base of its corresponding octadecatrienoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "octadecatrienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadecatrienoat" RELATED [ChEBI:] synonym: "octadecatrienoates" RELATED [ChEBI:] is_a: CHEBI:57560 is_a: CHEBI:59203 relationship: is_conjugate_base_of CHEBI:25633 is_a: CHEBI:2580 [Term] id: CHEBI:38390 name: 9,11,15-octadecatrienoate def: "Any octadecatrienoate having double bonds at positions 9, 11 and 15." [] synonym: "octadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11,15-octadecatrienoates" RELATED [ChEBI:] synonym: "octadeca-9,11,15-trienoates" RELATED [ChEBI:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMLOMJSCCOUNI-UHFFFAOYSA-M" RELATED InChIKey [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:18615 alt_id: CHEBI:10939 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: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(\\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-,17-14?/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBZORUZOSCZRN-YWHLHSFDSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C04672 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15653 relationship: has_functional_parent CHEBI:38390 [Term] id: CHEBI:38391 name: 9,11,14-octadecatrienoate def: "Any octadecatrienoate having double bonds at positions 9, 11 and 14." [] synonym: "octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "octadeca-9,11,14-trienoates" RELATED [ChEBI:] synonym: "9,11,14-octadecatrienoates" RELATED [ChEBI:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 9,11,14-octadecatrienoate that has formula C18H29O2." [] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-IEQSJTAGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38391 [Term] id: CHEBI:36435 name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate alt_id: CHEBI:18621 alt_id: CHEBI:10942 def: "The conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid." [] 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: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAYSZOBJMGOTG-NVZNDERGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15656 relationship: has_functional_parent CHEBI:38392 is_a: CHEBI:35757 [Term] id: CHEBI:61330 name: eicosapentaenoate def: "A C20, straight-chain, polyunsaturated fatty acid anion containing five double bonds." [] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58950 is_a: CHEBI:2580 is_a: CHEBI:58954 [Term] id: CHEBI:58562 name: all-cis-5,8,11,14,17-eicosapentaenoate def: "An eicosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-eicosapentaenoic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "all-cis-5,8,11,14,17-icosapentaenoate" RELATED [ChEBI:] synonym: "cis-Delta(5,8,11,14,17)-eicosapentaenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:9221337 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28364 is_a: CHEBI:61330 [Term] id: CHEBI:32392 name: nervonate def: "A C24, monounsaturated, straight-chain fatty acid anion and the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "nervonate" EXACT [CBN:] synonym: "cis-15-tetracosenoate" RELATED [CBN:] synonym: "cis-Delta(15)-tetracosenoate" RELATED [ChEBI:] synonym: "(Z)-tetracos-15-enoate" RELATED [ChEBI:] synonym: "(15Z)-tetracos-15-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(15Z)-tetracosenoate" RELATED [ChEBI:] synonym: "(Z)-15-tetracosenoate" RELATED [ChEBI:] synonym: "C24H45O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:6276747 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:44247 is_a: CHEBI:58950 is_a: CHEBI:59203 is_a: CHEBI:2580 [Term] id: CHEBI:61380 name: acetylenic fatty acid anion is_a: CHEBI:2580 [Term] id: CHEBI:15364 name: propynoate alt_id: CHEBI:26312 alt_id: CHEBI:14908 def: "An acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "propiolate" RELATED [ChEBI:] synonym: "prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylenemonocarboxylate" RELATED [KEGG COMPOUND:] synonym: "Propiolat" RELATED [ChEBI:] synonym: "acetylenecarboxylate" RELATED [ChEBI:] synonym: "C3HO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:323514 "Gmelin Registry Number" xref: Reaxys:3903650 "Reaxys Registry Number" xref: Beilstein:3903650 "Beilstein Registry Number" xref: ChEBI:C00804 "KEGG COMPOUND" is_a: CHEBI:35757 is_a: CHEBI:61380 is_a: CHEBI:58951 relationship: is_conjugate_base_of CHEBI:33199 [Term] id: CHEBI:60957 name: colneleate def: "An oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "colneleic acid anion" RELATED [ChEBI:] synonym: "(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoate" RELATED [ChEBI:] synonym: "colneleate anion" RELATED [ChEBI:] synonym: "C18H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/O\\C=C\\CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" relationship: is_conjugate_base_of CHEBI:60956 is_a: CHEBI:61413 is_a: CHEBI:2580 is_a: CHEBI:57560 is_a: CHEBI:59203 [Term] id: CHEBI:60960 name: colnelenate def: "A oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "colnelenic acid anion" RELATED [ChEBI:] synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enic acid anion" RELATED [ChEBI:] synonym: "colnelenate anion" RELATED [ChEBI:] synonym: "(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/O\\C=C\\CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" relationship: is_conjugate_base_of CHEBI:60959 is_a: CHEBI:59203 is_a: CHEBI:57560 is_a: CHEBI:2580 is_a: CHEBI:61413 [Term] id: CHEBI:14030 name: crepenynate def: "A long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "Crepenynate" EXACT [KEGG COMPOUND:] synonym: "(Z)-9-octadecen-12-ynoate" RELATED [ChEBI:] synonym: "cis-9-octadecen-12-ynoate" RELATED [ChEBI:] synonym: "(9Z)-octadec-9-en-12-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-Octadec-9-en-12-ynoate" RELATED [KEGG COMPOUND:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC#CC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=SAOSKFBYQJLQOS-KTKRTIGZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07289 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16423 is_a: CHEBI:57560 is_a: CHEBI:59203 is_a: CHEBI:2580 [Term] id: CHEBI:57409 name: 15(S)-HETE(1-) def: "A polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE." [] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxy-5,8,11,13-eicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:] synonym: "(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate" RELATED [ChEBI:] synonym: "15(S)-hydroxyeicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(15S)-hydroxyeicosa-(5Z,8Z,11Z,13E)-tetraenoate" RELATED [ChEBI:] synonym: "C20H31O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15558 is_a: CHEBI:58950 is_a: CHEBI:59835 is_a: CHEBI:2580 [Term] id: CHEBI:57410 name: 15-oxo-ETE(1-) def: "A polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE." [] synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "15-oxo-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-oxoeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-eicosatetraenoate" RELATED [ChEBI:] synonym: "(5Z,8Z,11Z,13E)-15-ketoeicosa-5,8,11,13-tetraenoate" RELATED [ChEBI:] synonym: "C20H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b5-4-,10-8-,11-9-,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=YGJTUEISKATQSM-USWFWKISSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15559 is_a: CHEBI:58950 is_a: CHEBI:2580 is_a: CHEBI:59836 [Term] id: CHEBI:32429 name: cetoleate def: "A straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid." [] synonym: "(11Z)-docos-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-11-docosenoate" RELATED [ChEBI:] synonym: "docos-11c-enoate" RELATED [ChEBI:] synonym: "cis-Delta(11)-docosenoate" RELATED [ChEBI:] synonym: "cetoleate anion" RELATED [ChEBI:] synonym: "(Z)-docos-11-enoate" RELATED [ChEBI:] synonym: "(Z)-11-docosenoate" RELATED [ChEBI:] synonym: "C22H41O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=KJDZDTDNIULJBE-QXMHVHEDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32428 is_a: CHEBI:58950 is_a: CHEBI:2580 is_a: CHEBI:59203 [Term] id: CHEBI:57560 name: long-chain fatty acid anion def: "Any aliphatic monocarboxylic acid anion with a chain length of C10 or greater." [] synonym: "C3H4O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:25629 name: stearate def: "The conjugate base of stearic acid. Stearates have a variety of uses in the pharmaceutical industry." [] synonym: "octadecanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Stearate" EXACT [KEGG COMPOUND:] synonym: "octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "stearic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "CH3-[CH2]16-COO(-)" RELATED [IUPAC:] synonym: "stearate" EXACT [ChemIDplus:] synonym: "C18H35O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:344065 "Gmelin Registry Number" xref: KEGG COMPOUND:C01530 "KEGG COMPOUND" xref: Beilstein:3590530 "Beilstein Registry Number" xref: ChemIDplus:646-29-7 "CAS Registry Number" xref: CiteXplore:19184617 "PubMed citation" xref: CiteXplore:16401590 "PubMed citation" xref: CiteXplore:7452460 "PubMed citation" xref: CiteXplore:3180776 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28842 is_a: CHEBI:57560 is_a: CHEBI:58954 [Term] id: CHEBI:15683 name: (R)-10-hydroxystearate alt_id: CHEBI:18643 alt_id: CHEBI:10964 def: "A hydroxy monocarboxylic acid anion that has formula C18H35O3." [] synonym: "(10R)-10-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=PAZZVPKITDJCPV-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03195 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25629 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:231588 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 is_a: CHEBI:231588 [Term] id: CHEBI:37867 name: aluminium tristearate def: "An aluminium salt that has formula C54H108AlO6." [] synonym: "Aluminum stearate" RELATED [ChemIDplus:] synonym: "Octadecanoic acid, aluminum salt" RELATED [ChemIDplus:] synonym: "aluminium trioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum(III) stearate" RELATED [ChemIDplus:] synonym: "C54H108AlO6" RELATED FORMULA [ChEBI:] synonym: "[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CEGOLXSVJUTHNZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:637-12-7 "CAS Registry Number" is_a: CHEBI:35510 relationship: has_part CHEBI:25629 relationship: has_part CHEBI:231588 [Term] id: CHEBI:30807 name: myristate def: "The conjugate base of myristic acid; major species at pH 7.3." [] synonym: "CH3-[CH2]12-COO(-)" RELATED [IUPAC:] synonym: "tetradecoate" RELATED [ChEBI:] synonym: "1-tetradecanecarboxylate" RELATED [ChEBI:] synonym: "tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "n-tetradecoate" RELATED [ChEBI:] synonym: "n-tetradecan-1-oate" RELATED [ChEBI:] synonym: "Tetradecanoate" RELATED [KEGG COMPOUND:] synonym: "C14H27O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06424 "KEGG COMPOUND" xref: Beilstein:3589340 "Beilstein Registry Number" xref: Gmelin:335122 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28875 is_a: CHEBI:57560 is_a: CHEBI:58954 [Term] id: CHEBI:32395 name: arachidonate alt_id: CHEBI:22607 alt_id: CHEBI:13852 def: "The conjugate base of arachidonic acid." [] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:419207 "Gmelin Registry Number" xref: CiteXplore:18772128 "PubMed citation" xref: Beilstein:5439048 "Beilstein Registry Number" is_a: CHEBI:57560 relationship: is_conjugate_base_of CHEBI:15843 [Term] id: CHEBI:32391 name: gamma-linolenate def: "A long-chain fatty acid anion and the conjugate base of linolenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "gamolenate" RELATED [ChEBI:] synonym: "all-cis-6,9,12-octadecatrienoate" RELATED [ChEBI:] synonym: "6-cis,9-cis,12-cis-octadecatrienoate" RELATED [ChEBI:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Delta(6,9,12)-octadecatrienoate" RELATED [ChEBI:] synonym: "(6,9,12)-linolenate" RELATED [CBN:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:17513402 "PubMed citation" xref: CiteXplore:15513825 "PubMed citation" xref: CiteXplore:16567086 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28661 is_a: CHEBI:57560 is_a: CHEBI:59203 [Term] id: CHEBI:32370 name: myristoleate def: "The conjugate base of myristoleic acid." [] synonym: "9-tetradecenoate" RELATED [ChEBI:] synonym: "(9Z)-tetradec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9Z-tetradecenoate" RELATED [ChEBI:] synonym: "(Z)-tetradec-9-enoate" RELATED [ChEBI:] synonym: "cis-9-tetradecenoate" RELATED [ChEBI:] synonym: "(9Z)-tetradecenoate" RELATED [ChEBI:] synonym: "cis-Delta(9)-tetradecenoate" RELATED [ChEBI:] synonym: "C14H25O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=YWWVWXASSLXJHU-WAYWQWQTSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6391251 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:27781 is_a: CHEBI:57560 [Term] id: CHEBI:30825 name: elaidate def: "The conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function." [] synonym: "Delta(9)-trans-octadecenoate" RELATED [ChEBI:] synonym: "9-trans-octadecenoate" RELATED [ChEBI:] synonym: "trans-9-octadecenoate" RELATED [ChEBI:] synonym: "trans-Delta(9)-octadecenoate" RELATED [ChEBI:] 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=1S/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:] synonym: "InChIKey=ZQPPMHVWECSIRJ-MDZDMXLPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1913149 "Beilstein Registry Number" xref: Gmelin:344068 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:27997 is_a: CHEBI:57560 [Term] id: CHEBI:32387 name: alpha-linolenate def: "The conjugate base of alpha-linolenic acid." [] synonym: "(9,12,15)-linolenate" RELATED [CBN:] synonym: "linolenate" RELATED [ChemIDplus:] synonym: "all-cis--9,12,15-octadecatrienoate" RELATED [ChEBI:] synonym: "cis,cis,cis-9,12,15-octadecatrienoate" RELATED [ChEBI:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:377245 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:27432 is_a: CHEBI:57560 [Term] id: CHEBI:32366 name: margarate def: "The conjugate base of margaric acid." [] synonym: "n-heptadecylate" RELATED [ChEBI:] synonym: "margarinate" RELATED [ChEBI:] synonym: "margaroate" RELATED [ChEBI:] synonym: "n-heptadecoate" RELATED [ChEBI:] synonym: "heptadecanoate anion" RELATED [ChEBI:] synonym: "heptadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "n-heptadecanoate" RELATED [ChEBI:] synonym: "CH3-[CH2]15-COO(-)" RELATED [IUPAC:] synonym: "C17H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=KEMQGTRYUADPNZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:386661 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:32365 is_a: CHEBI:57560 is_a: CHEBI:58954 [Term] id: CHEBI:58950 name: very long-chain fatty acid anion def: "Any aliphatic monocarboxylic acid anion with a chain length greater than C18." [] synonym: "very long-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:57560 [Term] id: CHEBI:31013 name: cerotate def: "The conjugate base of cerotic acid." [] synonym: "hexacosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cerinate" RELATED [ChEBI:] synonym: "cerate" RELATED [ChEBI:] synonym: "cerylate" RELATED [ChEBI:] synonym: "cerotate" EXACT [CBN:] synonym: "CH3-[CH2]24-COO(-)" RELATED [IUPAC:] synonym: "n-hexacosanoate" RELATED [ChEBI:] synonym: "ceratinate" RELATED [ChEBI:] synonym: "C26H51O2" RELATED FORMULA [Gmelin:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=XMHIUKTWLZUKEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:374171 "Gmelin Registry Number" xref: CiteXplore:3244051 "PubMed citation" relationship: is_conjugate_base_of CHEBI:31009 is_a: CHEBI:58950 [Term] id: CHEBI:31004 name: melissate def: "A C30, very long straight-chain saturated fatty acid anion and the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "Triacontanoat" RELATED [ChEBI:] synonym: "triacontanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]28-COO(-)" RELATED [IUPAC:] synonym: "n-triacontanoate" RELATED [ChEBI:] synonym: "triacontoate" RELATED [ChEBI:] synonym: "C30H59O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=VHOCUJPBKOZGJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:383247 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:31003 is_a: CHEBI:58950 is_a: CHEBI:58954 [Term] id: CHEBI:32360 name: arachidate def: "The conjugate base of arachidic acid." [] synonym: "arachidinate" RELATED [ChEBI:] synonym: "CH3-[CH2]18-COO(-)" RELATED [IUPAC:] synonym: "n-eicosanoate" RELATED [ChEBI:] synonym: "eicosanoate" RELATED [ChEBI:] synonym: "eicosoate" RELATED [ChEBI:] synonym: "arachidate" EXACT [CBN:] synonym: "CH3-[CH2]18-COO(-1)" RELATED [ChEBI:] synonym: "icosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:346191 "Gmelin Registry Number" xref: CiteXplore:17279692 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28822 is_a: CHEBI:58950 [Term] id: CHEBI:31002 name: montanate def: "A very long straight-chain saturated fatty acid anion and the conjugate base of montanic acid, arising from deprotonation of the carboxy group." [] synonym: "octaeicosanoate" RELATED [ChEBI:] synonym: "CH3-[CH2]26-COO(-)" RELATED [IUPAC:] synonym: "1-octacosanoate" RELATED [ChEBI:] synonym: "n-octacosanoate" RELATED [ChEBI:] synonym: "octacosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H55O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=UTOPWMOLSKOLTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:15513825 "PubMed citation" relationship: is_conjugate_base_of CHEBI:31001 is_a: CHEBI:58950 is_a: CHEBI:58954 [Term] id: CHEBI:31014 name: lignocerate def: "A C18 very long chain fatty acid anion, and the conjugate base of lignoceric acid, formed by deprotonation of the carboxylic acid group." [] synonym: "Lignocerat" RELATED [ChEBI:] synonym: "tetraeicosanoate" RELATED [ChEBI:] synonym: "CH3-[CH2]22-COO(-)" RELATED [IUPAC:] synonym: "n-tetracosanoate" RELATED [ChEBI:] synonym: "tetracosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracosanate" RELATED [ChEBI:] synonym: "lignocerate" EXACT [CBN:] synonym: "Tetracosanoat" RELATED [ChEBI:] synonym: "tetracosoate" RELATED [ChEBI:] synonym: "C24H47O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:373325 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28866 is_a: CHEBI:58950 is_a: CHEBI:58954 [Term] id: CHEBI:23858 name: behenate def: "A straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "docosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Docosanoate" RELATED [KEGG COMPOUND:] synonym: "behenate" EXACT [CBN:] synonym: "CH3-[CH2]20-COO(-)" RELATED [IUPAC:] synonym: "C22H43O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08281 "KEGG COMPOUND" xref: Gmelin:351197 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28941 is_a: CHEBI:58950 is_a: CHEBI:58954 [Term] id: CHEBI:11320 name: 13-hydroxydocosanoate def: "The conjugate base of 13-hydroxydocosanoic acid." [] synonym: "13-hydroxydocosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H43O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BYCZEMFWXYCUSJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03049 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17314 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:23858 is_a: CHEBI:59835 [Term] id: CHEBI:36487 name: 13-(beta-D-glucosyloxy)docosanoate alt_id: CHEBI:11319 alt_id: CHEBI:19149 def: "A monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group." [] synonym: "13-beta-D-Glucosyloxydocosanoate" RELATED [KEGG COMPOUND:] synonym: "13-(beta-D-glucopyranosyloxy)docosanoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MVSYTBQOJXSHFZ-SFOFOFCKSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C04103 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36486 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:23858 [Term] id: CHEBI:7896 name: palmitate alt_id: CHEBI:231736 def: "The conjugate base of palmitic acid; major species at pH 7.3." [] synonym: "hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexadecanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "palmitate" EXACT [UniProt:] synonym: "n-hexadecanoate" RELATED [ChEBI:] synonym: "n-hexadecoate" RELATED [ChEBI:] synonym: "1-pentadecanecarboxylate" RELATED [ChEBI:] synonym: "pentadecanecarboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]14-COO(-)" RELATED [ChEBI:] synonym: "C16H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143-20-4 "CAS Registry Number" xref: Beilstein:3589907 "Beilstein Registry Number" xref: Gmelin:344266 "Gmelin Registry Number" is_a: CHEBI:57560 relationship: is_conjugate_base_of CHEBI:15756 [Term] id: CHEBI:37257 name: phytanate alt_id: CHEBI:26109 alt_id: CHEBI:14834 def: "A branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "3,7,11,15-tetramethylpalmitate" RELATED [ChEBI:] synonym: "phytanate anion" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:5130448 "PubMed citation" xref: KEGG COMPOUND:C01607 "KEGG COMPOUND" xref: Beilstein:3669982 "Beilstein Registry Number" xref: Reaxys:3669982 "Reaxys Registry Number" is_a: CHEBI:58956 is_a: CHEBI:57560 relationship: is_conjugate_base_of CHEBI:16285 relationship: has_functional_parent CHEBI:15756 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:58398 name: (2S)-2-hydroxyphytanate def: "Conjugate base of (2S)-2-hydroxyphytanic acid." [] synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t16?,17?,18?,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGKMKXBKVBXUGK-LFVBFMBRSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:1385561 "PubMed citation" relationship: is_conjugate_base_of CHEBI:18164 is_a: CHEBI:58123 relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:24913 relationship: has_functional_parent CHEBI:7896 is_a: CHEBI:57560 [Term] id: CHEBI:18164 name: (2S)-2-hydroxyphytanic acid alt_id: CHEBI:21206 alt_id: CHEBI:13057 alt_id: CHEBI:6164 def: "A 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders." [] synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-hydroxyphytanic acid" RELATED [ChEBI:] synonym: "(2S)-2-hydroxyphytanic acid" EXACT [UniProt:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CGKMKXBKVBXUGK-LFVBFMBRSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:1385561 "PubMed citation" xref: KEGG COMPOUND:C02982 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:58398 is_a: CHEBI:17375 relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:15904 is_a: CHEBI:24913 is_a: CHEBI:10283 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:25835 name: palmitate ester relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:7896 [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:16030 is_a: CHEBI:25835 [Term] id: CHEBI:17551 name: ecdysone palmitate alt_id: CHEBI:4742 alt_id: CHEBI:14206 alt_id: CHEBI:23892 def: "An ecdysteroid ester that has formula C43H74O7." [] synonym: "(22R)-2beta,14,22,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] 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)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=GLFFUXFTPFZULM-AQHFZAGCSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02681 "KEGG COMPOUND" is_a: CHEBI:25835 is_a: CHEBI:23895 [Term] id: CHEBI:15040 name: retinyl palmitate def: "A retinyl palmitate with undefined geometry about the C=C bonds." [] synonym: "retinyl palmitate" EXACT [UniProt:] synonym: "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: "C36H60O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25835 relationship: has_functional_parent CHEBI:50211 relationship: has_role CHEBI:22586 [Term] id: CHEBI:16254 name: 11-cis-retinyl palmitate alt_id: CHEBI:19121 alt_id: CHEBI:11313 alt_id: CHEBI:729 def: "A retinyl palmitate that has formula C36H60O2." [] 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 [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=1S/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:] synonym: "InChIKey=VYGQUTWHTHXGQB-SXFSSFKVSA-N" RELATED InChIKey [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:8819 alt_id: CHEBI:26542 alt_id: CHEBI:12784 def: "A retinyl palmitate that has formula C36H60O2." [] 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: "Vitamin A palmitate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinyl palmitate" EXACT [KEGG COMPOUND:] synonym: "Retinol palmitate" RELATED [KEGG COMPOUND:] synonym: "Retinyl palmitate" RELATED [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=1S/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:] synonym: "InChIKey=VYGQUTWHTHXGQB-FFHKNEKCSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR01090013 "LIPID MAPS instance" xref: KEGG COMPOUND:C02588 "KEGG COMPOUND" xref: KEGG COMPOUND:79-81-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17336 is_a: CHEBI:15040 [Term] id: CHEBI:3605 name: chloramphenicol palmitate def: "A palmitate ester that has formula C27H42Cl2N2O6." [] synonym: "Detreopal" RELATED [ChemIDplus:] synonym: "CAP-palmitate" RELATED [ChemIDplus:] synonym: "Quemicetina" RELATED BRAND_NAME [DrugBank:] synonym: "chloramphenicol monopalmitate" RELATED [ChemIDplus:] synonym: "Chloramphenicol palmitate" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloromycetin palmitate" RELATED BRAND_NAME [DrugBank:] synonym: "C27H42Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C27H42Cl2N2O6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=PXKHGMGELZGJQE-ILBGXUMGSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00446 "DrugBank" xref: ChemIDplus:530-43-8 "CAS Registry Number" xref: ChemIDplus:2826438 "Beilstein Registry Number" xref: KEGG COMPOUND:C11726 "KEGG COMPOUND" xref: KEGG DRUG:D01072 "KEGG DRUG" xref: KEGG COMPOUND:530-43-8 "CAS Registry Number" xref: Patent:US2662906 "Patent" relationship: has_functional_parent CHEBI:17698 is_a: CHEBI:25835 [Term] id: CHEBI:15525 name: palmitoyl-CoA alt_id: CHEBI:14397 alt_id: CHEBI:14732 alt_id: CHEBI:7898 alt_id: CHEBI:24543 def: "A long-chain fatty acyl-CoA that has formula C37H66N7O17P3S." [] synonym: "S-Palmitoylcoenzyme A" RELATED [ChemIDplus:] 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: "Palmitoyl coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-hexadecanoate" RELATED [ChemIDplus:] synonym: "Palmitoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Hexadecanoyl-CoA" RELATED [KEGG COMPOUND:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MNBKLUUYKPBKDU-BBECNAHFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:78534 "Beilstein Registry Number" xref: ChemIDplus:1763-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C00154 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:15756 relationship: is_conjugate_acid_of CHEBI:57379 is_a: CHEBI:33184 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:27402 name: (S)-3-hydroxypalmitoyl-CoA alt_id: CHEBI:18752 alt_id: CHEBI:397 def: "A long-chain fatty acyl-CoA that has formula C37H66N7O18P3S." [] synonym: "(S)-3-hydroxyhexadecanoyl-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-hydroxypalmitoyl-coenzyme A" RELATED [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DEHLMTDDPWDRDR-BCIKBWLNSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05258 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15525 relationship: has_functional_parent CHEBI:37250 is_a: CHEBI:33184 [Term] id: CHEBI:15491 name: 3-oxopalmitoyl-CoA alt_id: CHEBI:11875 alt_id: CHEBI:1647 alt_id: CHEBI:20176 def: "The S-(3-oxopalmitoyl) derivative of coenzyme A." [] 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-Ketopalmitoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Oxopalmitoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Oxohexadecanoyl-CoA" RELATED [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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMPLXPCRJOSHL-BBECNAHFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05259 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15525 relationship: has_functional_parent CHEBI:37251 relationship: is_conjugate_acid_of CHEBI:57349 is_a: CHEBI:15489 [Term] id: CHEBI:55329 name: 16-hydroxypalmitate def: "The conjugate base of 16-hydroxypalmitic acid." [] synonym: "16-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H31O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGAGPNKCDRTDHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7346679 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:55328 is_a: CHEBI:59835 relationship: has_functional_parent CHEBI:7896 [Term] id: CHEBI:528881 name: (9Z,12Z,15Z)-octadeca-9,12,15-trienoate relationship: is_conjugate_base_of CHEBI:27432 is_a: CHEBI:57560 [Term] id: CHEBI:231086 name: Octadec-9-enoic acid anion relationship: is_conjugate_base_of CHEBI:27997 is_a: CHEBI:57560 [Term] id: CHEBI:231588 name: Octadecanoic acid anion relationship: is_conjugate_base_of CHEBI:28842 is_a: CHEBI:58954 is_a: CHEBI:57560 [Term] id: CHEBI:58951 name: short-chain fatty acid anion def: "Any fatty acid anion with a chain length of less than C7." [] synonym: "short-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:31011 name: valerate alt_id: CHEBI:14751 alt_id: CHEBI:25890 def: "The conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals." [] synonym: "pentanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]3-COO(-)" RELATED [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10023-74-2 "CAS Registry Number" xref: Gmelin:325619 "Gmelin Registry Number" xref: Beilstein:3903735 "Beilstein Registry Number" xref: CiteXplore:18783570 "PubMed citation" xref: CiteXplore:17314444 "PubMed citation" relationship: is_conjugate_base_of CHEBI:17418 is_a: CHEBI:58951 is_a: CHEBI:58954 relationship: is_conjugate_base_of CHEBI:113448 [Term] id: CHEBI:25350 name: mevalonate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group." [] synonym: "3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mevalonate anion" RELATED [ChEBI:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:4383181 "Reaxys Registry Number" xref: Beilstein:4383181 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:25351 relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:36059 [Term] id: CHEBI:36464 name: (R)-mevalonate alt_id: CHEBI:18690 alt_id: CHEBI:43870 alt_id: CHEBI:11005 def: "A mevalonate that has formula C6H11O4." [] synonym: "(R)-Mevalonate" EXACT [KEGG COMPOUND:] synonym: "(3R)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-ZCFIWIBFSA-M" RELATED InChIKey [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 def: "A mevalonate that has formula C6H11O4." [] synonym: "(S)-Mevalonate" EXACT [KEGG COMPOUND:] synonym: "(3S)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-LURJTMIESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02104 "KEGG COMPOUND" xref: Beilstein:6191681 "Beilstein Registry Number" 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:2080 alt_id: CHEBI:20592 alt_id: CHEBI:12140 def: "A hydroxy monocarboxylic acid anion that has formula C5H9O3." [] synonym: "5-hydroxyvalerate" RELATED [ChEBI:] synonym: "5-hydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOJOSOUIAQEDH-UHFFFAOYSA-M" RELATED InChIKey [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:16594 name: 2,4-diaminopentanoate alt_id: CHEBI:19343 alt_id: CHEBI:11436 def: "An alpha-amino-acid anion that has formula C5H11N2O2." [] synonym: "2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-UHFFFAOYSA-M" RELATED InChIKey [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:12897 alt_id: CHEBI:21103 def: "A 2,4-diaminopentanoate that has formula C5H11N2O2." [] synonym: "(2R,4S)-2,4-diaminovalerate" RELATED [ChEBI:] synonym: "(2R,4S)-2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-2,4-diaminopentanoate" RELATED [ChEBI:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=PCEJMSIIDXUDSN-IUYQGCFVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:16594 relationship: is_conjugate_base_of CHEBI:4280 [Term] id: CHEBI:32964 name: ornithinate alt_id: CHEBI:19370 alt_id: CHEBI:11448 def: "An alpha-amino-acid anion that has formula C5H11N2O2." [] synonym: "2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithine anion" RELATED [JCBN:] synonym: "2,5-diaminopentanoate" RELATED [UniProt:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An ornithinate that has formula C5H11N2O2." [] synonym: "(2S)-2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithine anion" RELATED [JCBN:] synonym: "L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327281 "Gmelin Registry Number" is_a: CHEBI:32964 relationship: is_conjugate_base_of CHEBI:15729 [Term] id: CHEBI:57722 name: N(2),N(5)-dibenzoyl-L-ornithinate def: "The conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3." [] synonym: "N(2),N(5)-dibenzoyl-L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2),N(5)-dibenzoyl-L-ornithinate anion" RELATED [ChEBI:] synonym: "(2S)-2,5-bis(benzoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTRBNFOLBJWRAO-INIZCTEOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6096662 "Beilstein Registry Number" is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:21806 relationship: has_functional_parent CHEBI:46914 [Term] id: CHEBI:11022 name: (S)-4-amino-5-oxopentanoate def: "A monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "(4S)-4-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](N)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUUQNGXJSEWTF-BYPYZUCNSA-M" RELATED InChIKey [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 def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." [] synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-Dihydroxy-3-methylpentanoate" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2,3-dihydroxy-3-methylvalerate" RELATED [ChEBI:] synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-Dihydroxy-3-methylvalerate" RELATED [KEGG COMPOUND:] synonym: "(R)-2,3-Dihydroxy-3-methylpentanoate" RELATED [KEGG COMPOUND:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=PDGXJDXVGMHUIR-UJURSFKZSA-M" RELATED InChIKey [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:55535 name: (R)-2-hydroxy-4-methylpentanoate def: "The anion of (R)-2-hydroxy-4-methylpentanoic acid." [] synonym: "(2R)-2-hydroxy-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxy-4-methylvalerate" RELATED [ChEBI:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5245806 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:55534 relationship: has_functional_parent CHEBI:31011 [Term] id: CHEBI:55537 name: (2R,3S)-2-hydroxy-3-methylpentanoate def: "The conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid." [] synonym: "(2R,3S)-2-hydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-methylvalerate" RELATED [ChEBI:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RILPIWOPNGRASR-CRCLSJGQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904182 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:55536 [Term] id: CHEBI:57563 name: 2-amino-4-oxopentanoic acid zwitterion def: "Zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group." [] synonym: "2-ammonio-4-oxopentanoate" RELATED [ChEBI:] synonym: "2-azaniumyl-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=QUCHWTCTBHQQDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15914 relationship: has_functional_parent CHEBI:31011 [Term] id: CHEBI:60654 name: valproate synonym: "CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:31011 relationship: has_role CHEBI:35477 is_a: CHEBI:58956 [Term] id: CHEBI:17968 name: butyrate alt_id: CHEBI:22946 alt_id: CHEBI:13924 def: "The conjugate base of butyric acid." [] synonym: "butyrate" EXACT [IUPAC:] synonym: "propanecarboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]2-COO(-)" RELATED [IUPAC:] synonym: "ethylacetate" RELATED [ChEBI:] synonym: "1-propanecarboxylate" RELATED [ChEBI:] synonym: "propylformate" RELATED [ChEBI:] synonym: "butanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "n-butyrate" RELATED [ChemIDplus:] synonym: "1-butyrate" RELATED [ChEBI:] synonym: "butanate" RELATED [ChEBI:] synonym: "butanoate" RELATED [ChEBI:] synonym: "1-butanoate" RELATED [ChEBI:] synonym: "butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "n-butanoate" RELATED [ChEBI:] synonym: "C4H7O2" RELATED FORMULA [ChEBI:] synonym: "CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324289 "Gmelin Registry Number" xref: ChemIDplus:461-55-2 "CAS Registry Number" xref: CiteXplore:7496326 "PubMed citation" xref: Beilstein:3601060 "Beilstein Registry Number" xref: ChEBI:c0035 "UM-BBD compID" xref: ChEBI:C00246 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30772 is_a: CHEBI:58951 is_a: CHEBI:58954 [Term] id: CHEBI:20441 name: 4-(methylamino)butyrate def: "An aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid." [] synonym: "4-methylaminobutyrate" RELATED [UM-BBD:] synonym: "4-(N-methylamino)butyric acid" RELATED [ChEBI:] synonym: "4-(methylamino)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methylaminobutyrate" RELATED [UM-BBD:] synonym: "C5H10NO2" RELATED FORMULA [UM-BBD:] synonym: "CNCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKCDAVWJLOAHG-UHFFFAOYSA-M" RELATED InChIKey [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 is_a: CHEBI:60870 [Term] id: CHEBI:28340 name: L-2-aminobutyrate alt_id: CHEBI:18733 def: "A L-alpha-amino acid anion that has formula C4H8NO2." [] 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=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02356 "KEGG COMPOUND" xref: Gmelin:958982 "Gmelin Registry Number" xref: Beilstein:4958536 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:35619 [Term] id: CHEBI:30566 name: gamma-aminobutyrate alt_id: CHEBI:11961 alt_id: CHEBI:20317 def: "An amino fatty acid anion that is the conjugate base of gamma-aminobutyric acid, arising from deprotonation of the carboxylic acid group." [] synonym: "gamma-aminobutanoate" RELATED [ChEBI:] synonym: "4-aminobutanoic acid ion (1-)" RELATED [ChEBI:] synonym: "4-Amino-butyrat" RELATED [ChEBI:] synonym: "4-Aminobutylate" RELATED [KEGG COMPOUND:] synonym: "gamma-aminobutyrate anion" RELATED [ChEBI:] synonym: "4-aminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "NCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3536873 "Reaxys Registry Number" xref: Beilstein:3536873 "Beilstein Registry Number" xref: CiteXplore:12509893 "PubMed citation" xref: Gmelin:559138 "Gmelin Registry Number" xref: ChEBI:C00334 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:61007 relationship: is_conjugate_base_of CHEBI:16865 [Term] id: CHEBI:16244 name: 4-(trimethylammonio)butanoate alt_id: CHEBI:12047 alt_id: CHEBI:20484 def: "An amino-acid betaine that has formula C7H15NO2." [] synonym: "gamma-butyrobetaine" RELATED [ChemIDplus:] synonym: "Actinine" RELATED [ChemIDplus:] synonym: "4-butyrobetaine" RELATED [ChemIDplus:] synonym: "4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxycarnitine" RELATED [ChemIDplus:] synonym: "4-(N-trimethylamino)butyrate" RELATED [ChemIDplus:] synonym: "gamma-Butyrobetain" RELATED [ChemIDplus:] synonym: "butyrobetaine" RELATED [ChemIDplus:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JHPNVNIEXXLNTR-UHFFFAOYSA-N" RELATED InChIKey [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 def: "An L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group." [] synonym: "L-2,4-diaminobutyrate(1-)" RELATED [ChEBI:] synonym: "(2S)-2,4-diaminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,4-diaminobutyrate anion" RELATED [ChEBI:] synonym: "C4H9N2O2" RELATED FORMULA [ChEBI:] synonym: "NCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:48950 [Term] id: CHEBI:16724 name: 4-hydroxybutyrate alt_id: CHEBI:12006 alt_id: CHEBI:20401 def: "A C4, hydroxy fatty acid anion and the conjugate base of 4-hydroxybutyric acid." [] synonym: "GHB" RELATED [ChemIDplus:] synonym: "4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-hydroxybutyrate" RELATED [ChemIDplus:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "OCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903887 "Beilstein Registry Number" xref: Gmelin:1524032 "Gmelin Registry Number" xref: DrugBank:DB01440 "DrugBank" xref: ChEBI:c0022 "UM-BBD compID" xref: ChEBI:C00989 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 is_a: CHEBI:58951 is_a: CHEBI:59835 relationship: is_conjugate_acid_of CHEBI:30830 [Term] id: CHEBI:11955 name: 4-amino-3-hydroxybutanoate def: "The conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group." [] synonym: "4-Amino-3-hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQGDEPYYFWUPGO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03678 "KEGG COMPOUND" xref: KEGG COMPOUND:352-21-6 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:16080 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:57630 [Term] id: CHEBI:17126 name: carnitine alt_id: CHEBI:13947 alt_id: CHEBI:23038 alt_id: CHEBI:20047 alt_id: CHEBI:11817 def: "A gamma-amino acid that has formula C7H15NO3." [] synonym: "3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Patent:US4315944 "Patent" xref: Patent:US4255449 "Patent" xref: Beilstein:1866665 "Beilstein Registry Number" xref: ChEBI:C00487 "KEGG COMPOUND" xref: ChemIDplus:461-06-3 "CAS Registry Number" 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 def: "A carnitine that has formula C7H15NO3." [] synonym: "(+)-Carnitine" RELATED [ChemIDplus:] synonym: "D-Carnitine" RELATED [KEGG COMPOUND:] synonym: "(S)-Carnitine" EXACT [KEGG COMPOUND:] synonym: "d-Carnitine" RELATED [ChemIDplus:] synonym: "Carnitine D-form" RELATED [ChemIDplus:] synonym: "D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "(3S)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-LURJTMIESA-N" RELATED InChIKey [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 relationship: is_conjugate_base_of CHEBI:51453 [Term] id: CHEBI:53211 name: O-propanoyl-D-carnitine def: "An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (S)-configuration at the 3-position" [] synonym: "(3S)-3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19NO4" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-QMMMGPOBSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4137830 "Beilstein Registry Number" is_a: CHEBI:17387 relationship: has_functional_parent CHEBI:11060 [Term] id: CHEBI:16347 name: (R)-carnitine alt_id: CHEBI:13091 alt_id: CHEBI:21256 alt_id: CHEBI:6202 def: "A carnitine that has formula C7H15NO3." [] synonym: "Carnitor" RELATED BRAND_NAME [DrugBank:] synonym: "Carnitene" RELATED BRAND_NAME [ChEBI:] synonym: "(3R)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Carnitine" RELATED [ChemIDplus:] synonym: "(-)-L-Carnitine" RELATED [ChemIDplus:] synonym: "Carnicor" RELATED BRAND_NAME [ChEBI:] synonym: "Carnitine" RELATED [ChemIDplus:] synonym: "(R)-Carnitine" EXACT [KEGG COMPOUND:] synonym: "Levocarnitine" RELATED [ChemIDplus:] synonym: "Levocarnitine" RELATED [KEGG COMPOUND:] synonym: "Vitamin BT" RELATED [KEGG COMPOUND:] synonym: "L-Carnitine" RELATED [KEGG COMPOUND:] synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4292315 "Beilstein Registry Number" xref: Beilstein:5732837 "Beilstein Registry Number" xref: KEGG COMPOUND:541-15-1 "CAS Registry Number" xref: Gmelin:1782973 "Gmelin Registry Number" xref: DrugBank:DB00583 "DrugBank" xref: ChemIDplus:541-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C00318 "KEGG COMPOUND" is_a: CHEBI:17126 relationship: is_enantiomer_of CHEBI:11060 is_a: CHEBI:3424 relationship: is_conjugate_base_of CHEBI:39547 relationship: has_role CHEBI:35679 [Term] id: CHEBI:53210 name: O-propanoyl-L-carnitine def: "An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position." [] synonym: "(R)-3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus:] synonym: "O-propanoyl-carnitine" RELATED [LIPID MAPS:] synonym: "(3R)-3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Propanoylcarnitine" RELATED [ChemIDplus:] synonym: "C10H19NO4" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4137831 "Beilstein Registry Number" xref: ChemIDplus:20064-19-1 "CAS Registry Number" xref: LIPID MAPS:LMFA07070005 "LIPID MAPS instance" is_a: CHEBI:17387 relationship: has_functional_parent CHEBI:16347 relationship: has_role CHEBI:49110 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:35480 [Term] id: CHEBI:17159 name: (R)-carnitinamide alt_id: CHEBI:21255 alt_id: CHEBI:6201 alt_id: CHEBI:13090 def: "A carnitinamide that has formula C7H17N2O2." [] 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: "C7H17N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIXGIMKELMNGH-ZCFIWIBFSA-O" RELATED InChIKey [ChEBI:] xref: Beilstein:5731415 "Beilstein Registry Number" xref: KEGG COMPOUND:C02290 "KEGG COMPOUND" is_a: CHEBI:48604 relationship: is_enantiomer_of CHEBI:50447 is_a: CHEBI:22475 relationship: has_functional_parent CHEBI:16347 [Term] id: CHEBI:17387 name: O-acylcarnitine alt_id: CHEBI:7673 alt_id: CHEBI:21940 alt_id: CHEBI:12712 relationship: has_functional_parent CHEBI:17126 relationship: has_functional_parent CHEBI:3424 is_a: CHEBI:33308 [Term] id: CHEBI:57589 name: O-acetylcarnitine def: "An ammonium betaine arising from deprotonation of the carboxylic acid group of O-acetylcarnitinium. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids." [] synonym: "Acetylcarnitine" RELATED [ChemIDplus:] synonym: "R-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "L-O-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "O-Acetyl-L-carnitine" RELATED [ChemIDplus:] synonym: "(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-L-carnitine" RELATED [ChemIDplus:] synonym: "Acetyl-L-(-)-carnitine" RELATED [ChemIDplus:] synonym: "(-)-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "L-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "(R)-Acetylcarnitine" RELATED [ChemIDplus:] synonym: "L-Carnitine acetyl ester" RELATED [ChemIDplus:] synonym: "C9H17NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDHQFKQIGNGIED-MRVPVSSYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3667658 "Beilstein Registry Number" xref: ChemIDplus:3040-38-8 "CAS Registry Number" is_a: CHEBI:17387 relationship: is_conjugate_base_of CHEBI:15960 is_a: CHEBI:35284 [Term] id: CHEBI:18102 name: L-octanoylcarnitine alt_id: CHEBI:6279 alt_id: CHEBI:21366 alt_id: CHEBI:13147 def: "A O-acylcarnitine that has formula C15H29NO4." [] synonym: "(3S)-3-octanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Octanoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "L-octanoyl-L-carnitine" RELATED [ChEBI:] 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=1S/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:] synonym: "InChIKey=CXTATJFJDMJMIY-ZDUSSCGKSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02838 "KEGG COMPOUND" is_a: CHEBI:17387 [Term] id: CHEBI:17490 name: L-palmitoylcarnitine alt_id: CHEBI:6281 alt_id: CHEBI:13150 alt_id: CHEBI:21369 def: "A O-acylcarnitine that has formula C23H45NO4." [] synonym: "(3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate" RELATED [IUPAC:] synonym: "L-Palmitoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "L-palmitoyl-L-carnitine" RELATED [ChEBI:] 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=1S/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:] synonym: "InChIKey=XOMRRQXKHMYMOC-NRFANRHFSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02990 "KEGG COMPOUND" xref: KEGG COMPOUND:18877-64-0 "CAS Registry Number" 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:7701 alt_id: CHEBI:21972 def: "An O-acylcarnitine compound having propanoyl as the acyl substituent." [] synonym: "3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Propionylcarnitine" RELATED [ChemIDplus:] synonym: "3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus:] synonym: "Propionyl carnitine" RELATED [ChemIDplus:] synonym: "O-Propionylcarnitine" RELATED [KEGG COMPOUND:] synonym: "O-Propanoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "C10H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4137829 "Beilstein Registry Number" xref: ChemIDplus:17298-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C03017 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17126 relationship: has_role CHEBI:35480 relationship: has_role CHEBI:35842 relationship: has_role CHEBI:38147 relationship: has_role CHEBI:49110 is_a: CHEBI:17387 [Term] id: CHEBI:16758 name: 3-dehydrocarnitinium alt_id: CHEBI:1485 alt_id: CHEBI:11779 alt_id: CHEBI:19995 def: "Conjugate acid of 3-dehydrocarnitine having a protonated carboxy group." [] 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 [KEGG COMPOUND:] synonym: "3-Dehydrocarnitine" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [ChEBI:] synonym: "C7H14NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOWULSFLVIUDH-UHFFFAOYSA-O" RELATED InChIKey [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 is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:57885 is_a: CHEBI:35267 [Term] id: CHEBI:10979 name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid" [] synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RILHUWWTCSDPAN-PHDIDXHHSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04546 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17663 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 [Term] id: CHEBI:37054 name: 3-hydroxybutyrate def: "The conjugate base of 3-hydroxybutyric acid." [] synonym: "3-OH-butyrate" RELATED [ChEBI:] synonym: "3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxybutanoate" RELATED [ChEBI:] synonym: "3-OH butyrate" RELATED [ChEBI:] synonym: "beta-hydroxy-n-butyrate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4127635 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:20067 is_a: CHEBI:59835 [Term] id: CHEBI:11047 name: (S)-3-hydroxybutyrate def: "The conjugate base of (S)-3-hydroxybutyric acid." [] synonym: "(S)-3HB" RELATED [ChEBI:] synonym: "(S)-3-hydroxy-2-methylpropanoate" RELATED [ChEBI:] synonym: "L-(+)-2-methylhydracrylate" RELATED [ChEBI:] synonym: "S3HB" RELATED [ChEBI:] synonym: "(S)-3-Hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "(3S)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19304817 "PubMed citation" xref: CiteXplore:18461320 "PubMed citation" 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-hydroxybutyrate def: "The conjugate base of (R)-3-hydroxybutyric acid." [] synonym: "D-3-hydroxybutyrate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-beta-hydroxybutyrate" RELATED [ChEBI:] synonym: "(R)-(-)-beta-hydroxybutyrate" RELATED [ChEBI:] synonym: "(R)-3-Hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "3-D-hydroxybutyrate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19304817 "PubMed citation" 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:11951 name: 4-acetamidobutanoate def: "A monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group." [] synonym: "N4-Acetylaminobutanoate" RELATED [KEGG COMPOUND:] synonym: "4-acetamidobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02946 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:17645 is_a: CHEBI:35757 [Term] id: CHEBI:11424 name: 2,3-dihydroxy-3-methylbutanoate def: "A hydroxy monocarboxylic acid anion that has formula C5H9O4." [] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 2,3-dihydroxy-3-methylbutanoate that has formula C5H9O4." [] 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=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04272 "KEGG COMPOUND" is_a: CHEBI:11424 relationship: is_conjugate_base_of CHEBI:15684 [Term] id: CHEBI:55547 name: (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate def: "The conjugate base of (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid" [] synonym: "(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoate" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:55544 [Term] id: CHEBI:48944 name: isobutyrate alt_id: CHEBI:11627 alt_id: CHEBI:25334 def: "A branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group." [] synonym: "i-butyrate" RELATED [ChEBI:] synonym: "Isobutyrat" RELATED [ChEBI:] synonym: "isobutyric acid anion" RELATED [ChEBI:] synonym: "2-methylpropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "isobutanoate" RELATED [ChEBI:] synonym: "2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "iPrCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "methylpropanoate" RELATED [ChEBI:] synonym: "C4H7O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3903644 "Reaxys Registry Number" xref: NIST Chemistry WebBook:5711-69-3 "CAS Registry Number" xref: Gmelin:324364 "Gmelin Registry Number" xref: UM-BBD:c0383 "UM-BBD compID" xref: Beilstein:3903644 "Beilstein Registry Number" xref: ChemIDplus:5711-69-3 "CAS Registry Number" is_a: CHEBI:58951 is_a: CHEBI:58956 relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:16135 [Term] id: CHEBI:19641 name: 2-hydroxyisobutyrate relationship: has_functional_parent CHEBI:48944 is_a: CHEBI:36059 [Term] id: CHEBI:48946 name: 2-methylbutyrate def: "A short-chain fatty acid anion that has formula C5H9O2." [] synonym: "2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4127269 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:37070 is_a: CHEBI:58951 [Term] id: CHEBI:58956 name: branched-chain saturated fatty acid anion def: "Any saturated fatty acid anion with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:58955 is_a: CHEBI:58953 is_a: CHEBI:48946 [Term] id: CHEBI:48942 name: isovalerate def: "The conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle." [] synonym: "isovalerianate" RELATED [ChEBI:] synonym: "3-methyl-n-butyrate" RELATED [ChEBI:] synonym: "beta-methylbutyrate" RELATED [ChEBI:] synonym: "isopropylacetate" RELATED [ChEBI:] synonym: "isopentanoate" RELATED [ChEBI:] synonym: "3-methylbutyrate" RELATED [ChEBI:] synonym: "3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "delphinate" RELATED [ChEBI:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:773692 "Beilstein Registry Number" xref: CiteXplore:19138353 "PubMed citation" relationship: is_conjugate_base_of CHEBI:28484 is_a: CHEBI:58951 is_a: CHEBI:58956 [Term] id: CHEBI:17272 name: propionate alt_id: CHEBI:14903 alt_id: CHEBI:26290 def: "The conjugate base of propionic acid; a key precursor in lipid biosynthesis." [] synonym: "propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudoacetate" RELATED [ChEBI:] synonym: "CH3-CH2-COO(-)" RELATED [IUPAC:] synonym: "ethylformate" RELATED [ChEBI:] synonym: "methylacetate" RELATED [ChEBI:] synonym: "propanate" RELATED [ChEBI:] synonym: "EtCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "propanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "ethanecarboxylate" RELATED [ChEBI:] synonym: "metacetonate" RELATED [ChEBI:] synonym: "carboxylatoethane" RELATED [ChEBI:] synonym: "propionate" EXACT [IUPAC:] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] synonym: "CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:72-03-7 "CAS Registry Number" xref: Beilstein:3587503 "Beilstein Registry Number" xref: NIST Chemistry WebBook:72-03-7 "CAS Registry Number" xref: CiteXplore:2647392 "PubMed citation" xref: CiteXplore:17951291 "PubMed citation" xref: Gmelin:1820 "Gmelin Registry Number" xref: CiteXplore:18375549 "PubMed citation" xref: ChEBI:c0277 "UM-BBD compID" xref: ChEBI:C00163 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30768 is_a: CHEBI:58951 is_a: CHEBI:58953 [Term] id: CHEBI:17000 name: tropate alt_id: CHEBI:15268 alt_id: CHEBI:27156 def: "A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid." [] synonym: "3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "OCC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JACRWUWPXAESPB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:329096 "Gmelin Registry Number" xref: KEGG COMPOUND:552-63-6 "CAS Registry Number" xref: ChEBI:TROPATE "MetaCyc" xref: KEGG COMPOUND:529-64-6 "CAS Registry Number" xref: ChEBI:C01456 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:30765 [Term] id: CHEBI:16510 name: 3-hydroxypropionate alt_id: CHEBI:20079 alt_id: CHEBI:11836 def: "A hydroxy monocarboxylic acid anion that has formula C3H5O3." [] synonym: "3-hydroxypropanoate" RELATED [UniProt:] synonym: "3-Hydroxypropionate" EXACT [KEGG COMPOUND:] synonym: "3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "OCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903725 "Beilstein Registry Number" xref: Gmelin:324424 "Gmelin 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 def: "A hydroxy monocarboxylic acid anion that has formula C3H5O3." [] synonym: "2-hydroxypropionate" RELATED [ChemIDplus:] synonym: "2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxypropanoic acid, ion(1-)" 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=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01432 "KEGG COMPOUND" xref: NIST Chemistry WebBook:113-21-3 "CAS Registry Number" xref: Beilstein:3587719 "Beilstein Registry Number" xref: Gmelin:240074 "Gmelin Registry Number" xref: ChemIDplus:113-21-3 "CAS Registry Number" 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:18684 alt_id: CHEBI:11001 def: "A lactate that has formula C3H5O3." [] synonym: "(2R)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lactate" RELATED [ChEBI:] 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=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-M" RELATED InChIKey [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(4-) alt_id: CHEBI:11648 def: "A quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid." [] synonym: "(2R)-2-O-phosphonato-3-sulfonatolactate" RELATED [ChEBI:] synonym: "(2R)-2-(phosphonatooxy)-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O9PS" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=CABHHUMGNFUZCZ-REOHCLBHSA-J" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16004 relationship: is_conjugate_base_of CHEBI:32896 is_a: CHEBI:61693 [Term] id: CHEBI:16651 name: (S)-lactate alt_id: CHEBI:18783 alt_id: CHEBI:12411 alt_id: CHEBI:11065 def: "A lactate that has formula C3H5O3." [] synonym: "L-lactate" RELATED [UM-BBD:] synonym: "(2S)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4655977 "Beilstein Registry Number" xref: Gmelin:324523 "Gmelin Registry Number" xref: ChEBI:c0152 "UM-BBD compID" xref: ChEBI:C00186 "KEGG COMPOUND" 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 def: "The hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid." [] 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(Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=ACZFBYCNAVEFLC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C05568 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:27487 relationship: has_functional_parent CHEBI:24996 is_a: CHEBI:36059 [Term] id: CHEBI:17282 name: 3-(indol-3-yl)lactate alt_id: CHEBI:14453 alt_id: CHEBI:5916 alt_id: CHEBI:24812 def: "A 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid." [] synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02043 "KEGG COMPOUND" is_a: CHEBI:58896 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 def: "The hydroxy monocarboxylic acid anion that is the conjugate base of 3-(6-hydroxyindol-3-yl)lactic acid." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXYTCLWWRPFPW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:36665 is_a: CHEBI:36059 [Term] id: CHEBI:28580 name: 3-mercaptolactic acid alt_id: CHEBI:20102 alt_id: CHEBI:1572 def: "A (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position." [] synonym: "(R)-2-hydroxy-3-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "3-Mercaptolactate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-hydroxy-3-sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(R)-3-Mercaptolactate" RELATED [KEGG COMPOUND:] synonym: "L-3-Mercaptolactate" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-hydroxy-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-mercaptolactic acid" RELATED [ChEBI:] synonym: "L-3-mercaptolactic acid" RELATED [ChEBI:] synonym: "C3H6O3S" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLQOVQTWRIJPRE-REOHCLBHSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5727206 "Reaxys Registry Number" xref: KEGG COMPOUND:C05823 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 is_a: CHEBI:17893 is_a: CHEBI:28358 [Term] id: CHEBI:36659 name: 3-(4-hydroxyphenyl)lactate alt_id: CHEBI:19932 alt_id: CHEBI:28403 alt_id: CHEBI:11726 alt_id: CHEBI:1117 alt_id: CHEBI:19598 def: "A 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid." [] synonym: "3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:] synonym: "p-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG COMPOUND:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03672 "KEGG COMPOUND" xref: ChEBI:4-HYDROXYPHENYLLACTATE "MetaCyc" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:17385 is_a: CHEBI:58896 [Term] id: CHEBI:10980 name: (R)-3-(4-hydroxyphenyl)lactate def: "A 3-(4-hydroxyphenyl)lactate that has formula C9H9O4." [] synonym: "(R)-3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:] synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-MRVPVSSYSA-M" RELATED InChIKey [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 def: "A 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid." [] 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=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:25998 is_a: CHEBI:58896 is_a: CHEBI:36059 [Term] id: CHEBI:11009 name: (R)-3-phenyllactate def: "A (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid." [] synonym: "(2R)-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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:8100 relationship: is_conjugate_base_of CHEBI:32978 relationship: is_enantiomer_of CHEBI:32979 is_a: CHEBI:58314 [Term] id: CHEBI:32979 name: (S)-3-phenyllactate def: "A (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5740554 "Beilstein Registry Number" xref: Reaxys:5740554 "Reaxys Registry Number" is_a: CHEBI:8100 relationship: is_enantiomer_of CHEBI:11009 relationship: is_conjugate_base_of CHEBI:43065 is_a: CHEBI:58123 [Term] id: CHEBI:57647 name: 3-(4-hydroxy-3,5-diiodophenyl)lactate def: "The conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3." [] synonym: "3-(4-hydroxy-3,5-diiodophenyl)lactate anion" RELATED [ChEBI:] synonym: "2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6I2O4" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16122 is_a: CHEBI:37142 relationship: has_functional_parent CHEBI:24996 [Term] id: CHEBI:19315 name: 2,3-dihydroxy-2-methylpropanoate def: "A hydroxy monocarboxylic acid anion that has formula C4H7O4." [] synonym: "2,3-dihydroxy-2-methylpropionate" RELATED [ChEBI:] synonym: "alpha,beta-dihydroxyisobutyrate" RELATED [ChEBI:] synonym: "2,3-Dihydroxy-2-methyl propionate" RELATED [UM-BBD:] synonym: "C4H7O4" RELATED FORMULA [UM-BBD:] synonym: "CC(O)(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGADNPLBVRLJGD-UHFFFAOYSA-M" RELATED InChIKey [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:19960 name: 3-amino-3-(4-hydroxyphenyl)propanoate def: "A beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group." [] synonym: "3-amino-3-(4-hydroxyphenyl)propanoate anion" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propionate(1-)" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propionate anion" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-3-(4-hydroxyphenyl)propanoate(1-)" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propionate" RELATED [ChEBI:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CC([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYPHNHPXFNEZBR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16939 relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:49095 [Term] id: CHEBI:16331 name: phloretate alt_id: CHEBI:14786 alt_id: CHEBI:19933 def: "A hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group." [] synonym: "3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxyphenyl)propanate" RELATED [ChEBI:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CCC([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1785227 "Gmelin Registry Number" xref: ChEBI:C01744 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:32980 [Term] id: CHEBI:16815 name: enol-phenylpyruvate alt_id: CHEBI:12811 alt_id: CHEBI:23912 def: "A hydroxy monocarboxylic acid anion that has formula C9H7O3." [] synonym: "enol-Phenylpyruvate" EXACT [KEGG COMPOUND:] 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: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "OC(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=DEDGUGJNLNLJSR-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A hydroxy monocarboxylic acid anion that has formula C4H7O3." [] 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-methylpropionate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXBTMSZEOQQDU-UHFFFAOYSA-M" RELATED InChIKey [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:19918 alt_id: CHEBI:11713 def: "The conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid." [] synonym: "2,3-Dihydroxyphenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-(2,3-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(CCC([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QZDSXQJWBGMRLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04044 "KEGG COMPOUND" xref: Beilstein:7374461 "Beilstein Registry Number" xref: ChEBI:c0423 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:18136 is_a: CHEBI:35757 [Term] id: CHEBI:46957 name: 3-(2-hydroxyphenyl)propanoate alt_id: CHEBI:14578 alt_id: CHEBI:11719 def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid." [] synonym: "3-(2-Hydroxyphenyl)propionate" RELATED [UM-BBD:] synonym: "2-Hydroxyphenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "Melilotate" RELATED [ChEBI:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-M" RELATED InChIKey [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 is_a: CHEBI:35757 [Term] id: CHEBI:49016 name: 3-(methylthio)propionate def: "The conjugate base of 3-(methylthio)propionic acid." [] synonym: "3-methylthiopropanoate" RELATED [ChEBI:] synonym: "3-(methylsulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOMCZAIALVUPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:2505673 "PubMed citation" xref: CiteXplore:3589145 "PubMed citation" xref: Beilstein:7125938 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:1438 is_a: CHEBI:59848 [Term] id: CHEBI:13043 name: 3-amino-L-alaninate def: "A 3-aminoalaninate that has formula C3H7N2O2." [] synonym: "3-amino-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,3-diaminopropanoate" RELATED [UniProt:] synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:] synonym: "NC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-REOHCLBHSA-M" RELATED InChIKey [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:55529 name: (R)-indole-3-lactate def: "The conjugate base of (R)-indole-3-lactic acid." [] synonym: "(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10NO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-SNVBAGLBSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:55528 is_a: CHEBI:36059 [Term] id: CHEBI:55531 name: (R)-3-(5-benzyloxyindol-3-yl)lactate def: "The conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid." [] synonym: "(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16NO4" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUWWQOPSMGVQAG-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:55530 is_a: CHEBI:36059 [Term] id: CHEBI:55533 name: (S)-3-fluorolactate def: "The conjugate base of (S)-3-fluorolactic acid." [] synonym: "(2S)-3-fluoro-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4FO3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CF)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYIAUFVPRSSBGY-UWTATZPHSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:55532 is_a: CHEBI:37143 is_a: CHEBI:36059 [Term] id: CHEBI:57738 name: 2-arylpropionate def: "A class of carboxylic acid anions of general formula RCHCH3C(=O)O(-) where R represents an aryl group." [] synonym: "2-arylpropionates" RELATED [ChEBI:] synonym: "C3H4O2R" RELATED FORMULA [ChEBI:] synonym: "CC([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16333 is_a: CHEBI:29067 relationship: has_functional_parent CHEBI:17272 [Term] id: CHEBI:58962 name: 3,4,5-trimethoxydihydrocinnamate def: "The conjugate base of 3,4,5-trimethoxydihydrocinnamic acid." [] synonym: "3-(3,4,5-trimethoxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCC([O-])=O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYXGVJUZBKJAI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:583580 relationship: has_functional_parent CHEBI:17272 [Term] id: CHEBI:58953 name: saturated fatty acid anion def: "Any fatty acid anion in which there is no C-C unsaturation." [] synonym: "saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:58954 name: straight-chain saturated fatty acid anion def: "Any saturated fatty acid anion lacking a carbon side-chain." [] synonym: "straight-chain saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:58953 [Term] id: CHEBI:32362 name: heptanoate def: "The conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates." [] synonym: "oenanthate" RELATED [ChEBI:] synonym: "n-heptanoate" RELATED [ChEBI:] synonym: "n-heptylate" RELATED [ChEBI:] synonym: "heptanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "CH3-[CH2]5-COO(-)" RELATED [IUPAC:] synonym: "oenanthylate" RELATED [ChEBI:] synonym: "n-heptoate" RELATED [ChEBI:] synonym: "heptylate" RELATED [ChEBI:] synonym: "enanthate" RELATED [ChEBI:] synonym: "heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "heptoate" RELATED [ChEBI:] synonym: "enanthylate" RELATED [ChEBI:] synonym: "1-hexanecarboxylate" RELATED [ChEBI:] synonym: "C7H13O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:16141384 "PubMed citation" xref: Gmelin:327115 "Gmelin Registry Number" xref: ChemIDplus:7563-37-3 "CAS Registry Number" xref: Beilstein:3903940 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:45571 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:17120 name: hexanoate alt_id: CHEBI:24569 alt_id: CHEBI:14398 def: "The conjugate base of hexanoic acid." [] synonym: "1-hexanoate" RELATED [ChEBI:] synonym: "butylacetate" RELATED [ChEBI:] synonym: "pentanecarboxylate" RELATED [ChEBI:] synonym: "hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-pentacarboxylate" RELATED [ChEBI:] synonym: "caproate" RELATED [ChEBI:] synonym: "n-caproate" RELATED [ChEBI:] synonym: "nPnCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "n-hexylate" RELATED [ChEBI:] synonym: "n-hexanoate" RELATED [ChEBI:] synonym: "hexylate" RELATED [ChEBI:] synonym: "capronate" RELATED [ChEBI:] synonym: "n-hexoate" RELATED [ChEBI:] synonym: "1-pentanecarboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]4-COO(-)" RELATED [IUPAC:] synonym: "hexoate" RELATED [ChEBI:] synonym: "pentylformate" RELATED [ChEBI:] synonym: "C6H11O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:326340 "Gmelin Registry Number" xref: Beilstein:3601453 "Beilstein Registry Number" xref: Beilstein:151-33-7 "CAS Registry Number" xref: ChEBI:C01585 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30776 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:32396 name: 6-aminohexanoate alt_id: CHEBI:20703 alt_id: CHEBI:12206 def: "The conjugate base of 6-aminohexanoic acid." [] synonym: "6-amino-n-caproate" RELATED [UM-BBD:] synonym: "6-Aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-M" RELATED InChIKey [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 relationship: is_conjugate_base_of CHEBI:57826 relationship: is_conjugate_base_of CHEBI:16586 is_a: CHEBI:37022 [Term] id: CHEBI:17125 name: 6-acetamido-3-aminohexanoate alt_id: CHEBI:19962 alt_id: CHEBI:12202 alt_id: CHEBI:20691 def: "An organic anion that has formula C8H15N2O3." [] synonym: "6-acetamido-3-aminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(N)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZWIPOSTWTKSV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 relationship: is_conjugate_base_of CHEBI:2164 is_a: CHEBI:25696 [Term] id: CHEBI:21203 name: L-2-aminohexanoate def: "A L-alpha-amino acid anion that has formula C6H12NO2." [] synonym: "(S)-2-aminohexanoate" RELATED [ChEBI:] synonym: "L-2-Aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-aminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01933 "KEGG COMPOUND" xref: Gmelin:2380914 "Gmelin Registry Number" xref: Beilstein:4964325 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18347 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:59814 [Term] id: CHEBI:16780 name: N-(6-aminohexanoyl)-6-aminohexanoate alt_id: CHEBI:21473 alt_id: CHEBI:12433 alt_id: CHEBI:7092 def: "A carboxylic acid anion that has formula C12H23N2O3." [] synonym: "6-(6-aminohexanamido)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[(6-aminohexanoyl)amino]hexanoate" RELATED [IUPAC:] 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=1S/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:] synonym: "InChIKey=IWENLYKHSZCPRD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01255 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 relationship: is_conjugate_base_of CHEBI:49255 is_a: CHEBI:29067 [Term] id: CHEBI:21282 name: (3S,5S)-3,5-diaminohexanoate synonym: "C[C@H](N)C[C@H](N)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:59561 [Term] id: CHEBI:20070 name: 3-hydroxyhexanoate def: "A hydroxy monocarboxylic acid anion that has formula C6H11O3." [] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMGFDVTYHWBAG-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group." [] synonym: "5-hydroxypentanecarboxylate" RELATED [ChEBI:] synonym: "6-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:1191-25-9 "CAS Registry Number" xref: Beilstein:3661830 "Beilstein Registry Number" xref: CiteXplore:6630146 "PubMed citation" xref: UM-BBD:c0013 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:17869 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:59835 is_a: CHEBI:59558 [Term] id: CHEBI:1010 name: 2-amino-5-oxohexanoate def: "An alpha-amino-acid anion that has formula C6H10NO3." [] synonym: "2-amino-5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-5-oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H10NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSIJECNNZVKMJG-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A carboxylic acid anion that has formula C6H9O3." [] synonym: "3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02122 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:29067 [Term] id: CHEBI:18262 name: laurate alt_id: CHEBI:23863 alt_id: CHEBI:14187 def: "The conjugate base of lauric acid; major species at pH 7.3." [] synonym: "duodecylate" RELATED [ChEBI:] synonym: "undecane-1-carboxylate" RELATED [ChEBI:] synonym: "laurostearate" RELATED [ChEBI:] synonym: "n-dodecanoate" RELATED [ChEBI:] synonym: "vulvate" RELATED [ChEBI:] synonym: "CH3-[CH2]10-COO(-)" RELATED [IUPAC:] synonym: "duodecyclate" RELATED [ChEBI:] synonym: "C12 fatty acid anion" RELATED [ChEBI:] synonym: "1-undecanecarboxylate" RELATED [ChEBI:] synonym: "dodecylate" RELATED [ChEBI:] synonym: "dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecoate" RELATED [ChEBI:] synonym: "C12H23O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:333430 "Gmelin Registry Number" xref: Beilstein:3588839 "Beilstein Registry Number" xref: ChEBI:C02679 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30805 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:32361 name: nonanoate def: "The conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity." [] synonym: "1-nonanoate" RELATED [ChEBI:] synonym: "nonoate" RELATED [ChEBI:] synonym: "nonylate" RELATED [ChEBI:] synonym: "nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonate" RELATED [ChEBI:] synonym: "n-nonanoate" RELATED [ChEBI:] synonym: "1-octanecarboxylate" RELATED [ChEBI:] synonym: "CH3-[CH2]7-COO(-)" RELATED [IUPAC:] synonym: "pergonate" RELATED [ChEBI:] synonym: "pelargate" RELATED [ChEBI:] synonym: "C9H17O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904165 "Beilstein Registry Number" xref: Gmelin:329987 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:29019 is_a: CHEBI:58954 is_a: CHEBI:59558 [Term] id: CHEBI:17830 name: 7,8-diaminononanoate alt_id: CHEBI:20765 alt_id: CHEBI:12242 def: "An amino-acid anion that has formula C9H19N2O2." [] synonym: "7,8-diaminononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(N)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01037 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32361 relationship: is_conjugate_base_of CHEBI:2247 is_a: CHEBI:37022 [Term] id: CHEBI:55540 name: (R)-2-hydroxynonanoate def: "The anion of (R)-2-hydroxynonanoic acid." [] synonym: "(2R)-2-hydroxynonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJFTHOOADNOOS-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:32361 relationship: is_conjugate_base_of CHEBI:55538 [Term] id: CHEBI:25646 name: octanoate def: "The conjugate base of octanoic acid; believed to block adipogenesis." [] synonym: "octylate" RELATED [ChEBI:] synonym: "octanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "n-caprylate" RELATED [ChEBI:] synonym: "n-octoate" RELATED [ChEBI:] synonym: "n-octylate" RELATED [ChEBI:] synonym: "n-octanoate" RELATED [ChEBI:] synonym: "1-heptanecarboxylate" RELATED [ChEBI:] synonym: "octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-[CH2]6-COO(-)" RELATED [ChEBI:] synonym: "caprylate" RELATED [ChemIDplus:] synonym: "C8H15O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0047 "UM-BBD compID" xref: Beilstein:3588079 "Beilstein Registry Number" xref: CiteXplore:11983812 "PubMed citation" xref: Gmelin:329219 "Gmelin Registry Number" xref: ChemIDplus:74-81-7 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:28837 is_a: CHEBI:58954 is_a: CHEBI:59558 [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 def: "An organic anion that has formula C18H29O3." [] 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: "C18H29O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=BZXZFDKIRZBJEP-GTOOTHNYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04780 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25646 relationship: is_conjugate_base_of CHEBI:49265 is_a: CHEBI:25696 [Term] id: CHEBI:30313 name: lipoate alt_id: CHEBI:25056 alt_id: CHEBI:14519 def: "The conjugate base of lipoic acid; major species at pH 7.3." [] synonym: "6-thioctate" RELATED [ChEBI:] synonym: "5-[3-(1,2-dithiolanyl)]pentanoate" RELATED [ChEBI:] synonym: "5-[1,2]Dithiolan-3-yl-pentanoate" RELATED [ChEBI:] synonym: "1,2-dithiolane-3-pentanoate" RELATED [ChEBI:] synonym: "thioctate" RELATED [ChEBI:] synonym: "6,8-thiotate" RELATED [ChEBI:] synonym: "liponate" RELATED [ChEBI:] synonym: "6-thiotate" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8-thioctate" RELATED [ChEBI:] synonym: "5-(dithiolan-3-yl)valerate" RELATED [ChEBI:] synonym: "1,2-dithiolane-3-valerate" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)pentanoate" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)valerate" RELATED [ChEBI:] synonym: "C8H13O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2110645 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16494 relationship: has_functional_parent CHEBI:25646 is_a: CHEBI:59848 [Term] id: CHEBI:30316 name: dihydrolipoate alt_id: CHEBI:14154 alt_id: CHEBI:23751 def: "The conjugate base of dihydrolipoic acid." [] synonym: "6,8-bis-sulfanyloctanoate" RELATED [ChEBI:] synonym: "6,8-dimercaptooctanoate" RELATED [ChEBI:] synonym: "dihydro-alpha-lipoate" RELATED [ChEBI:] synonym: "dihydrolipoate" EXACT [UniProt:] synonym: "6,8-dihydrothioctate" RELATED [ChEBI:] synonym: "6,8-disulfanyloctanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:603189 "Gmelin Registry Number" xref: CiteXplore:1345759 "PubMed citation" relationship: has_functional_parent CHEBI:25646 is_a: CHEBI:29067 is_a: CHEBI:59914 relationship: is_conjugate_base_of CHEBI:18047 [Term] id: CHEBI:32369 name: undecanoate def: "The conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3." [] synonym: "hendecanoate" RELATED [ChEBI:] synonym: "undecylate" RELATED [ChEBI:] synonym: "undecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "n-undecanoate" RELATED [ChEBI:] synonym: "n-undecylate" RELATED [ChEBI:] synonym: "undecoate" RELATED [ChEBI:] synonym: "1-decanecarboxylate" RELATED [ChEBI:] synonym: "n-undecoate" RELATED [ChEBI:] synonym: "CH3-[CH2]9-COO(-)" RELATED [IUPAC:] synonym: "C11H21O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:1619029 "PubMed citation" xref: CiteXplore:7711892 "PubMed citation" xref: Beilstein:3904444 "Beilstein Registry Number" xref: CiteXplore:18852533 "PubMed citation" xref: Gmelin:331364 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:32368 is_a: CHEBI:59558 is_a: CHEBI:58954 [Term] id: CHEBI:45630 name: 4-oxopentanoic acid alt_id: CHEBI:45628 alt_id: CHEBI:39149 def: "An oxopentanoic acid with the oxo group in the 4-position." [] synonym: "gamma-ketovaleric acid" RELATED [ChEBI:] synonym: "levulic acid" RELATED [ChEBI:] synonym: "Levulinsaeure" RELATED [ChEBI:] synonym: "LAEVULINIC ACID" RELATED [PDBeChem:] synonym: "4-oxovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "4-ketovaleric acid" RELATED [ChemIDplus:] synonym: "4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-acetylpropionic acid" RELATED [ChemIDplus:] synonym: "levulinic acid" RELATED [ChemIDplus:] synonym: "beta-acetylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-ketovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "3-ketobutane-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "Laevulinsaeure" RELATED [ChEBI:] synonym: "LEVA" RELATED [ChemIDplus:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] synonym: "InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01060006 "LIPID MAPS instance" xref: Reaxys:506796 "Reaxys Registry Number" xref: PDBeChem:SHF "PDBeChem" xref: Beilstein:506796 "Beilstein Registry Number" xref: ChemIDplus:123-76-2 "CAS Registry Number" xref: NIST Chemistry WebBook:123-76-2 "CAS Registry Number" xref: Gmelin:164703 "Gmelin Registry Number" is_a: CHEBI:58954 is_a: CHEBI:25799 relationship: is_conjugate_acid_of CHEBI:39150 [Term] id: CHEBI:17549 name: 5-aminolevulinic acid alt_id: CHEBI:2034 alt_id: CHEBI:20547 def: "The simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group." [] synonym: "dALA" RELATED [ChEBI:] synonym: "delta-ALA" RELATED [ChEBI:] synonym: "5-ALA" RELATED [ChEBI:] synonym: "5-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminolevulinic acid" RELATED [ChemIDplus:] synonym: "delta-aminolevulinic acid" RELATED [ChemIDplus:] synonym: "5-Amino-4-oxovaleric acid" RELATED [KEGG COMPOUND:] synonym: "5-Aminolevulinate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00855 "DrugBank" xref: KEGG DRUG:D07567 "KEGG DRUG" xref: Beilstein:1759139 "Beilstein Registry Number" xref: KEGG COMPOUND:C00430 "KEGG COMPOUND" xref: KEGG COMPOUND:106-60-5 "CAS Registry Number" xref: ChemIDplus:106-60-5 "CAS Registry Number" is_a: CHEBI:35931 is_a: CHEBI:35950 relationship: is_conjugate_acid_of CHEBI:12109 relationship: has_functional_parent CHEBI:45630 relationship: is_tautomer_of CHEBI:356416 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:50177 relationship: has_role CHEBI:50266 [Term] id: CHEBI:724125 name: methyl 5-aminolevulinate def: "The methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells." [] synonym: "aminolevulinic acid methyl ester" RELATED [ChemIDplus:] synonym: "methyl delta-aminolevulinate" RELATED [ChEBI:] synonym: "Methyl aminolevulinate" RELATED [ChEMBL:] synonym: "methyl 5-amino-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminolevulinic acid methyl ester" RELATED [ChemIDplus:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YUUAYBAIHCDHHD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Reaxys:5921212 "Reaxys Registry Number" xref: ChemIDplus:33320-16-0 "CAS Registry Number" xref: DrugBank:DB00992 "DrugBank" xref: KEGG DRUG:D08204 "KEGG DRUG" xref: ChEMBL:724125 "ChEMBL COMPOUND" xref: KEGG DRUG:33320-16-0 "CAS Registry Number" is_a: CHEBI:60638 relationship: has_functional_parent CHEBI:17549 relationship: has_role CHEBI:35610 relationship: has_role CHEBI:47868 relationship: has_role CHEBI:50266 relationship: has_role CHEBI:50177 [Term] id: CHEBI:58955 name: branched-chain fatty acid anion def: "Any fatty acid anion with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:59326 name: prostaglandin carboxylic acid anion def: "Conjugate base of any prostaglandin." [] synonym: "prostaglandin carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:57397 name: prostaglandin E1(1-) def: "Conjugate base of prostaglandin E1." [] synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15544 is_a: CHEBI:59326 [Term] id: CHEBI:57398 name: prostaglandin A1(1-) def: "Conjugate base of prostaglandin A1." [] synonym: "prostaglandin A1 anion" RELATED [ChEBI:] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b14-12+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 relationship: is_conjugate_base_of CHEBI:15545 [Term] id: CHEBI:57399 name: prostaglandin C1(1-) def: "Conjugate base of prostaglandin C1." [] synonym: "prostaglandin C1 anion" RELATED [ChEBI:] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b14-12+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUIBPGHAXSCVRF-QHFGJBOXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 relationship: is_conjugate_base_of CHEBI:15546 [Term] id: CHEBI:57400 name: 15-dehydro-prostaglandin E2(1-) def: "Conjugate base of 15-dehydro-prostaglandin E2." [] synonym: "15-dehydro-prostaglandin E2 anion" RELATED [ChEBI:] synonym: "(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15547 is_a: CHEBI:59326 [Term] id: CHEBI:57401 name: 15-dehydro-prostaglandin E1(1-) def: "Conjugate base of 15-dehydro-prostaglandin E1." [] synonym: "15-dehydro-prostaglandin E1 anion" RELATED [ChEBI:] synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b13-12+/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15548 is_a: CHEBI:59326 [Term] id: CHEBI:57402 name: 13,14-dihydro-15-oxo-prostaglandin E2(1-) def: "Conjugate base of 13,14-dihydro-15-oxo-prostaglandin E2." [] synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b7-4-/t16-,17-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15550 is_a: CHEBI:59326 [Term] id: CHEBI:57403 name: prostaglandin I2(1-) def: "Conjugate base of prostaglandin I2." [] synonym: "prostaglandin I2 anion" RELATED [ChEBI:] synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8135954 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15552 is_a: CHEBI:59326 [Term] id: CHEBI:57404 name: prostaglandin F2alpha(1-) def: "Conjugate base of prostaglandin F2alpha." [] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "prostaglandin F2alpha anion" RELATED [ChEBI:] synonym: "C20H33O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-YNNPMVKQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6438364 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15553 is_a: CHEBI:59326 [Term] id: CHEBI:57405 name: prostaglandin H2(1-) def: "Conjugate base of prostaglandin H2." [] 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-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "prostaglandin H2 anion" RELATED [ChEBI:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15554 is_a: CHEBI:59326 [Term] id: CHEBI:57406 name: prostaglandin D2(1-) def: "Conjugate base of prostaglandin D2." [] synonym: "prostaglandin D2 anion" RELATED [ChEBI:] synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15555 is_a: CHEBI:59326 [Term] id: CHEBI:57407 name: 15-dehydro-prostaglandin I2(1-) def: "Conjugate base of 15-dehydro-prostaglandin I2." [] synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLHGWBUIYKBPM-ABXKVQRYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15556 is_a: CHEBI:59326 [Term] id: CHEBI:57408 name: 15-dehydro-prostaglandin D2(1-) def: "Conjugate base of 15-dehydro-prostaglandin D2." [] synonym: "(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEQAHADLFLAPQL-RBIQQSKKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15557 is_a: CHEBI:59326 [Term] id: CHEBI:606564 name: prostaglandin E2(1-) def: "The conjugate base of prostaglandin E2; major species at pH 7.3." [] synonym: "prostaglandin E2 anion" RELATED [ChEBI:] synonym: "prostaglandin E2" RELATED [UniProt:] synonym: "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8364130 "Beilstein Registry Number" xref: ChEMBL:606564 "ChEMBL COMPOUND" relationship: has_role CHEBI:36063 is_a: CHEBI:59326 relationship: is_conjugate_base_of CHEBI:15551 [Term] id: CHEBI:59558 name: medium-chain fatty acid anion is_a: CHEBI:28868 [Term] id: CHEBI:27689 name: caprate alt_id: CHEBI:23570 def: "The conjugate base of decanoic acid." [] synonym: "n-decanoate" RELATED [ChEBI:] synonym: "1-nonanecarboxylate" RELATED [ChEBI:] synonym: "n-caprate" RELATED [ChEBI:] synonym: "nC9H19CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "n-decylate" RELATED [ChEBI:] synonym: "caprynate" RELATED [ChEBI:] synonym: "caprinate" RELATED [ChEBI:] synonym: "CH3-[CH2]8-COO(-)" RELATED [IUPAC:] synonym: "decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "decoate" RELATED [ChEBI:] synonym: "decylate" RELATED [ChEBI:] synonym: "n-decoate" RELATED [ChEBI:] synonym: "C10H19O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3538146 "Beilstein Registry Number" xref: Gmelin:330643 "Gmelin Registry Number" xref: ChEBI:C01571 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30813 is_a: CHEBI:59558 [Term] id: CHEBI:125804 name: Decanoic acid anion is_a: CHEBI:59558 relationship: is_conjugate_base_of CHEBI:30813 [Term] id: CHEBI:33161 name: cis-obtusilate def: "A medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group." [] synonym: "dec-4c-enoate" RELATED [ChEBI:] synonym: "(Z)-4-decenoate" RELATED [ChEBI:] synonym: "cis-Delta(4)-decenoate" RELATED [ChEBI:] synonym: "cis-4-decenoate" RELATED [ChEBI:] 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=1S/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:] synonym: "InChIKey=XKZKQTCECFWKBN-SREVYHEPSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32380 is_a: CHEBI:59203 is_a: CHEBI:59558 [Term] id: CHEBI:59835 name: hydroxy fatty acid anion is_a: CHEBI:28868 is_a: CHEBI:36059 [Term] id: CHEBI:11305 name: 10-hydroxycaprate def: "The conjugate base of 10-hydroxycapric acid." [] synonym: "omega-hydroxycaprate" RELATED [ChEBI:] synonym: "omega-hydroxydecanoate" RELATED [ChEBI:] synonym: "10-hydroxydecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJCJVMMDTBEITC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4800124 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:17409 is_a: CHEBI:59835 [Term] id: CHEBI:36204 name: 12-hydroxylaurate def: "The conjugate base of 12-hydroxylauric acid." [] synonym: "omega-hydroxydodecanoate" RELATED [ChEBI:] synonym: "12-hydroxydodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-OH laurate" RELATED [ChEBI:] synonym: "omega-OH dodecanoate" RELATED [ChEBI:] synonym: "12-OH dodecanoate" RELATED [ChEBI:] synonym: "omega-hydroxy laurate" RELATED [ChEBI:] synonym: "C12H23O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4801712 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:39567 is_a: CHEBI:59835 [Term] id: CHEBI:58797 name: (9S,10S)-9,10-dihydroxyoctadecanoate def: "Conjugate base of (9S,10S)-9,10-dihydroxyoctadecanoic acid." [] synonym: "(9S,10S)-9,10-dihydroxystearate" RELATED [ChEBI:] synonym: "(9S,10S)-9,10-dihydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49254 is_a: CHEBI:36059 is_a: CHEBI:59835 [Term] id: CHEBI:29479 name: methyl 3-hydroxypalmitate def: "A hydroxy fatty acid anion that has formula C17H34O3." [] 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=1S/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:] synonym: "InChIKey=YBTWUESFQWFDMR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:51883-36-4 "CAS Registry Number" xref: KEGG COMPOUND:C11849 "KEGG COMPOUND" xref: ChemIDplus:51883-36-4 "CAS Registry Number" xref: Beilstein:1873750 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37248 is_a: CHEBI:59835 [Term] id: CHEBI:38245 name: methyl (R)-3-hydroxypalmitate def: "A methyl 3-hydroxypalmitate that has formula C17H34O3." [] 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=1S/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:] synonym: "InChIKey=YBTWUESFQWFDMR-MRXNPFEDSA-N" RELATED InChIKey [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:38246 name: methyl (S)-3-hydroxypalmitate def: "A methyl 3-hydroxypalmitate that has formula C17H34O3." [] 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=1S/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:] synonym: "InChIKey=YBTWUESFQWFDMR-INIZCTEOSA-N" RELATED InChIKey [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:37319 name: 2-hydroxypenta-2,4-dienoate def: "The conjugate base of 2-hydroxypenta-2,4-dienoic acid." [] synonym: "2-hydroxypenta-2,4-dienoate" EXACT [UniProt:] synonym: "2-Hydroxy-2,4-pentadienoate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxypenta-2,4-dienoate" EXACT [KEGG COMPOUND:] synonym: "C5H5O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-UHFFFAOYSA-M" RELATED InChIKey [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 is_a: CHEBI:59835 [Term] id: CHEBI:60886 name: (2E)-2-hydroxypenta-2,4-dienoate def: "A 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry." [] synonym: "cis-2-hydroxypenta-2,4-dienoate" RELATED [ChEBI:] synonym: "(2E)-2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-2-hydroxypenta-2,4-dienoate" EXACT [UniProt:] synonym: "C5H5O3" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C=C)=C(/O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-ONEGZZNKSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-6761 "MetaCyc" is_a: CHEBI:59835 is_a: CHEBI:37319 relationship: is_conjugate_base_of CHEBI:1113 [Term] id: CHEBI:58386 name: (S)-2-hydroxystearate def: "A hydroxy fatty acid anion that is the conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "(S)-2-hydroxyoctadecanoate" RELATED [ChEBI:] synonym: "(S)-2-hydroxystearate anion" RELATED [ChEBI:] synonym: "(S)-2-hydroxyoctadecanoate anion" RELATED [ChEBI:] synonym: "(S)-2-hydroxystearate(1-)" RELATED [ChEBI:] synonym: "(2S)-2-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHBGTRZFAVZRV-KRWDZBQOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18129 is_a: CHEBI:59835 [Term] id: CHEBI:59836 name: oxo fatty acid anion def: "A fatty acid anion carrying one or more oxo substituents" [] synonym: "oxo-FA anion" RELATED [ChEBI:] synonym: "oxo-FA anions" RELATED [ChEBI:] synonym: "oxo fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:58022 name: 10-oxocaprate def: "The conjugate base of 10-oxocapric acid." [] synonym: "omega-oxocaprate" RELATED [ChEBI:] synonym: "10-oxodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-aldehydononanoate" RELATED [ChEBI:] synonym: "9-formylpelargonate" RELATED [ChEBI:] synonym: "9-formylnonanoate" RELATED [ChEBI:] synonym: "omega-oxodecanoate" RELATED [ChEBI:] synonym: "C10H17O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYURGFQVSMALOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02217 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17130 is_a: CHEBI:59836 [Term] id: CHEBI:59848 name: thia fatty acid anion def: "The conjugate base of any thia fatty acid, formed by deprotonation of the carboxylic acid moiety." [] synonym: "thia-fatty acid anions" RELATED [ChEBI:] synonym: "thia-fatty acid anion" RELATED [ChEBI:] synonym: "thia-FA anions" RELATED [ChEBI:] synonym: "thia fatty acid anions" RELATED [ChEBI:] synonym: "thia-FA anion" RELATED [ChEBI:] xref: CiteXplore:9030189 "PubMed citation" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:59643 [Term] id: CHEBI:59914 name: thio fatty acid anion def: "The conjugate base of any thio fatty acid, formed by deprotonation of the carboxylic acid moiety." [] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:59913 [Term] id: CHEBI:60870 name: aza fatty acid anion def: "A fatty acid anion obtained by deprotonation of the carboxy group of an aza fatty acid." [] synonym: "aza FA anions" RELATED [ChEBI:] synonym: "aza FA anion" RELATED [ChEBI:] synonym: "aza fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:60691 is_a: CHEBI:61008 [Term] id: CHEBI:61008 name: nitrogen-containing fatty acid anion def: "A fatty acid anion arising from deprotonation of the carboxylic acid group of any nitrogen-containing fatty acid." [] synonym: "N-containing fatty acid anions" RELATED [ChEBI:] synonym: "N-containing FA anions" RELATED [ChEBI:] synonym: "nitrogen-containing fatty acid anion" EXACT [ChEBI:] synonym: "N-containing FA anion" RELATED [ChEBI:] synonym: "nitrogen-containing FA anions" RELATED [ChEBI:] synonym: "nitrogen-containing FA anion" RELATED [ChEBI:] synonym: "nitrogen-containing fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:60690 [Term] id: CHEBI:61007 name: amino fatty acid anion def: "A nitrogen-containing fatty acid anion arising from deprotonation of the carboxy group of any amino fatty acid." [] synonym: "NH2-FA anion" RELATED [ChEBI:] synonym: "amino FA anions" RELATED [ChEBI:] synonym: "amino FA anion" RELATED [ChEBI:] synonym: "NH2-fatty acid anion" RELATED [ChEBI:] synonym: "amino fatty acid anions" RELATED [ChEBI:] synonym: "NH2-fatty acid anions" RELATED [ChEBI:] synonym: "NH2-FA anions" RELATED [ChEBI:] is_a: CHEBI:61008 relationship: is_conjugate_base_of CHEBI:59650 [Term] id: CHEBI:59203 name: straight-chain fatty acid anion def: "A fatty acid anion formed by deprotonation of the carboxylic acid functional group of a straight-chain fatty acid." [] synonym: "straight-chain fatty acid anions" RELATED [ChEBI:] synonym: "straight-chain FA anions" RELATED [ChEBI:] synonym: "straight-chain FA anion" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:61413 name: oxa fatty acid anion def: "Any fatty acid anion in which oxygen replaces carbon as the divalent group -O- for the group -CH2." [] synonym: "ether fatty acid anion" RELATED [ChEBI:] synonym: "oxa FA anions" RELATED [ChEBI:] synonym: "ether fatty acid anions" RELATED [ChEBI:] synonym: "oxa FA anion" RELATED [ChEBI:] synonym: "oxa fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:37080 name: acrylate alt_id: CHEBI:13721 alt_id: CHEBI:35937 def: "A monocarboxylic acid anion that has formula C3H3O2." [] synonym: "2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "acrylate" EXACT [UniProt:] synonym: "prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propenoate" RELATED [ChemIDplus:] synonym: "Propenoate" RELATED [KEGG COMPOUND:] synonym: "C3H3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10344-93-1 "CAS Registry Number" xref: Gmelin:323518 "Gmelin Registry Number" xref: KEGG COMPOUND:C00511 "KEGG COMPOUND" xref: Beilstein:3931336 "Beilstein Registry Number" xref: UM-BBD:c0113 "UM-BBD compID" xref: Beilstein:3535778 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18308 [Term] id: CHEBI:59891 name: ureidoacrylate def: "The conjugate base of ureidoacrylic acid - major species at pH 7.3." [] synonym: "(Z)-3-ureido-2-propenoate" RELATED [SUBMITTER:] synonym: "(2Z)-3-(carbamoylamino)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ureidoacrylate anion" RELATED [ChEBI:] synonym: "C4H5N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSSVQWHYUVDDF-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:47857 relationship: has_functional_parent CHEBI:37080 relationship: is_conjugate_base_of CHEBI:59890 [Term] id: CHEBI:25218 name: methacrylate def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid." [] synonym: "2-methylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "methacrylate" EXACT [UM-BBD:] synonym: "methacrylate anion" RELATED [ChEBI:] synonym: "methacrylate(1-)" RELATED [ChEBI:] synonym: "2-methyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CERQOIWHTDAKMF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18358-13-9 "CAS Registry Number" xref: UM-BBD:c0520 "UM-BBD compID" xref: Beilstein:3587577 "Beilstein Registry Number" xref: Reaxys:3587577 "Reaxys Registry Number" xref: Gmelin:324367 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:25219 relationship: has_functional_parent CHEBI:37080 is_a: CHEBI:35757 [Term] id: CHEBI:18021 name: phosphoenolpyruvate alt_id: CHEBI:26054 alt_id: CHEBI:14812 alt_id: CHEBI:8147 def: "A monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid." [] synonym: "2-(phosphonooxy)acrylate" RELATED [ChemIDplus:] synonym: "PHOSPHOENOLPYRUVATE" EXACT [PDBeChem:] synonym: "2-hydroxy-2-propenoate phosphate (ester)" RELATED [CBN:] synonym: "2-(phosphonooxy)-2-propenoate" RELATED [CBN:] synonym: "2-(phosphonooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phosphono-enol-pyruvate" RELATED [CBN:] synonym: "phosphoenolpyruvate(1-)" RELATED [ChEBI:] synonym: "2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)" RELATED [CBN:] 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=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3946007 "Reaxys Registry Number" xref: ChemIDplus:73-89-2 "CAS Registry Number" xref: PDBeChem:PEP "PDBeChem" xref: KEGG COMPOUND:C00074 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37080 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:44897 [Term] id: CHEBI:36056 name: furancarboxylate synonym: "furancarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:16739 name: 2-furoate alt_id: CHEBI:19582 alt_id: CHEBI:11577 def: "A furancarboxylate that has formula C5H3O3." [] synonym: "furan-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A furancarboxylate that has formula C5H3O3." [] synonym: "furan-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHCCAYCGZOLTEU-UHFFFAOYSA-M" RELATED InChIKey [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 anion def: "Any monocarboxylic acid anion carrying at least one hydroxy substituent." [] synonym: "hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "hydroxymonocarboxylic acid anion" RELATED [ChEBI:] synonym: "hydroxymonocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:24675 name: hydroxybenzoate def: "Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent." [] synonym: "hydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 is_a: CHEBI:36059 [Term] id: CHEBI:25388 name: monohydroxybenzoate synonym: "monohydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:24675 [Term] id: CHEBI:16193 name: 3-hydroxybenzoate alt_id: CHEBI:11828 alt_id: CHEBI:20063 def: "A monohydroxybenzoate that has formula C7H5O3." [] synonym: "3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327380 "Gmelin Registry Number" xref: Beilstein:3904772 "Beilstein Registry Number" xref: UM-BBD:c0187 "UM-BBD compID" xref: ChEBI:C00587 "KEGG COMPOUND" 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 def: "A monohydroxybenzoate that has formula C7H3Br2O3." [] synonym: "3,5-dibromo-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dibromo-4-hydroxy-benzoate" RELATED [UniProt:] synonym: "C7H3Br2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cc(cc1Br)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-M" RELATED InChIKey [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 def: "The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1." [] synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "4-hydroxybenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:456-23-5 "CAS Registry Number" xref: Beilstein:3589159 "Beilstein Registry Number" xref: Gmelin:326508 "Gmelin 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:27277 alt_id: CHEBI:15301 alt_id: CHEBI:46315 def: "A methoxybenzoate that has formula C8H7O4." [] synonym: "4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-HYDROXY-3-METHOXYBENZOATE" RELATED [PDBeChem:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6504377 "Beilstein Registry Number" xref: ChEBI:C06672 "KEGG COMPOUND" xref: ChEBI:c0194 "UM-BBD compID" xref: PDBeChem:VNL "PDBeChem" 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 def: "A monohydroxybenzoate that has formula C7H5O3." [] synonym: "o-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxybenzoic acid ion(1-)" RELATED [ChemIDplus:] synonym: "Salicylate" EXACT [KEGG COMPOUND:] synonym: "sal" RELATED [IUPAC:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:63-36-5 "CAS Registry Number" xref: Beilstein:3605209 "Beilstein Registry Number" xref: Gmelin:3417 "Gmelin Registry Number" xref: ChEBI:c0043 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:16914 is_a: CHEBI:25388 [Term] id: CHEBI:20630 name: 5-sulfonatosalicylate is_a: CHEBI:36086 relationship: has_functional_parent CHEBI:30762 [Term] id: CHEBI:20551 name: mesalaminate(1-) def: "A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group." [] synonym: "5-aminosalicylate(1-)" RELATED [ChEBI:] synonym: "5-aminosalicylate anion" RELATED [ChEBI:] synonym: "mesalaminate" RELATED [ChEBI:] synonym: "5-aminosalicylate" RELATED [ChEBI:] synonym: "5-amino-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mesalaminate anion" RELATED [ChEBI:] synonym: "C7H6NO3" RELATED FORMULA [UM-BBD:] synonym: "Nc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOPZPXVLCULAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0732 "UM-BBD compID" xref: Reaxys:8144503 "Reaxys Registry Number" xref: Beilstein:8144503 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30762 relationship: is_conjugate_base_of CHEBI:6775 is_a: CHEBI:24675 is_a: CHEBI:22494 [Term] id: CHEBI:36658 name: 6-methylsalicylate alt_id: CHEBI:19648 alt_id: CHEBI:12224 def: "A hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid." [] synonym: "6-Methylsalicylate" EXACT [KEGG COMPOUND:] synonym: "6-Methyl 2-hydroxybenzenecarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-6-methylbenzoate" RELATED [ChEBI:] synonym: "2,6-cresotate" RELATED [ChEBI:] synonym: "6-hydroxy-o-toluate" RELATED [ChEBI:] synonym: "2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCJMNOSIAGSZBM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02657 "KEGG COMPOUND" xref: Reaxys:10342326 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30762 is_a: CHEBI:24675 relationship: is_conjugate_base_of CHEBI:17637 [Term] id: CHEBI:13719 name: acetylsalicylate def: "A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group." [] synonym: "2-(acetyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3906821 "Beilstein Registry Number" xref: Reaxys:3906821 "Reaxys Registry Number" relationship: has_functional_parent CHEBI:30762 relationship: is_conjugate_base_of CHEBI:15365 is_a: CHEBI:22718 [Term] id: CHEBI:48884 name: azaheterocycle salicylate salt synonym: "azaheterocycle salicylate salt" EXACT [ChEBI:] synonym: "azaheterocycle salicylate salts" RELATED [ChEBI:] is_a: CHEBI:46850 relationship: has_part CHEBI:30762 [Term] id: CHEBI:48883 name: physostigmine salicylate def: "An azaheterocycle salicylate salt that has formula C22H27N3O5." [] synonym: "Antilirium" RELATED BRAND_NAME [KEGG DRUG:] 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: "C22H27N3O5" RELATED FORMULA [ChEBI:] synonym: "C15H21N3O2.C7H6O3" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HZOTZTANVBDFOF-PBCQUBLHSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D02418 "KEGG DRUG" is_a: CHEBI:48884 relationship: has_part CHEBI:27953 [Term] id: CHEBI:34720 name: diphenhydramine salicylate def: "The salicylic acid salt of diphenhydramine." [] synonym: "Diphenhydramine salicylate" EXACT [KEGG COMPOUND:] synonym: "2-(diphenylmethoxy)-N,N-dimethylethanaminium 2-hydroxybenzoate" RELATED INN [IUPAC:] synonym: "C24H27NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=RTSZUSOHOIFYSY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14015 "KEGG COMPOUND" xref: DrugBank:DB01075 "DrugBank" xref: KEGG COMPOUND:7491-10-3 "CAS Registry Number" xref: KEGG DRUG:D02419 "KEGG DRUG" xref: ChemIDplus:7491-10-3 "CAS Registry Number" is_a: CHEBI:46850 relationship: has_part CHEBI:4636 relationship: has_part CHEBI:30762 relationship: has_role CHEBI:37955 relationship: has_role CHEBI:50919 relationship: has_role CHEBI:35717 relationship: has_role CHEBI:50857 relationship: has_role CHEBI:48876 [Term] id: CHEBI:61268 name: 5-nitrosalicylate def: "A monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid." [] synonym: "2-hydroxy-5-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-nitrosalicylate" EXACT [SUBMITTER:] synonym: "C7H4NO5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1C([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPDRLQLKHRZIJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3908298 "Reaxys Registry Number" xref: SUBMITTER:CPD-12696 "MetaCyc" xref: SUBMITTER:20081004 "PubMed citation" is_a: CHEBI:30762 is_a: CHEBI:25388 relationship: is_conjugate_base_of CHEBI:61281 [Term] id: CHEBI:1617 name: 4-hydroxy-3-octaprenylbenzoate def: "A monohydroxybenzoate that has formula C47H69O3." [] 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: "CC(C)=CCC\\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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=UTIBHEBNILDQKX-LQOKPSQISA-M" RELATED InChIKey [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:53686 name: 3,5-dichloro-4-hydroxybenzoate def: "The conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1." [] synonym: "3,5-dichloro-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc(cc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AULKDLUOQCUNOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:53685 [Term] id: CHEBI:60005 name: 3-amino-4-hydroxybenzoate def: "The conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3." [] synonym: "3-amino-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-4-hydroxybenzoate anion" RELATED [ChEBI:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRBKRZAPGUCWOS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29476 is_a: CHEBI:25388 [Term] id: CHEBI:36084 name: dihydroxybenzoate synonym: "dihydroxybenzoates" RELATED [ChEBI:] synonym: "dihydroxybenzoate" EXACT [ChEBI:] is_a: CHEBI:24675 [Term] id: CHEBI:36647 name: 2,3-dihydroxy-p-cumate alt_id: CHEBI:11425 alt_id: CHEBI:19318 def: "A dihydroxybenzoate that has formula C10H11O4." [] 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-4-(1-methylethyl)benzoate" RELATED [ChEBI:] synonym: "C10H11O4" RELATED FORMULA [UM-BBD:] synonym: "CC(C)c1ccc(C([O-])=O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHDLAGPONFNQMZ-UHFFFAOYSA-M" RELATED InChIKey [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:11427 alt_id: CHEBI:19319 def: "A dihydroxybenzoate that has formula C7H5O4." [] synonym: "2-pyrocatechuate" RELATED [ChEBI:] synonym: "2,3-Dihydroxybenzoate" EXACT [KEGG COMPOUND:] synonym: "3-hydroxysalicylate" RELATED [ChEBI:] synonym: "catechol-3-carboxylate" RELATED [ChEBI:] synonym: "2,3-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-M" RELATED InChIKey [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:11441 alt_id: CHEBI:14700 alt_id: CHEBI:25724 def: "A dihydroxybenzoate that has formula C8H7O4." [] synonym: "2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKYESDOVDKZKV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01839 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32807 is_a: CHEBI:36084 [Term] id: CHEBI:58044 name: 2,5-dihydroxybenzoate def: "The conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3." [] synonym: "2,5-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroquinonecarboxylate" RELATED [ChEBI:] synonym: "2,5-dihydroxybenzoate anion" RELATED [ChEBI:] synonym: "gentisate" RELATED [ChEBI:] synonym: "5-hydroxysalicylate" RELATED [ChEBI:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:490-80-2 "CAS Registry Number" xref: Reaxys:3906049 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17189 is_a: CHEBI:36084 [Term] id: CHEBI:58373 name: 3-hexaprenyl-4,5-dihydroxybenzoate def: "A dihydroxybenzoate where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position; major species at pH 7.3." [] synonym: "3-all-trans-hexaprenyl-4,5-dihydroxybenzoate" RELATED [UniProt:] 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-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hexaprenyl-4,5-dihydroxybenzoate anion" RELATED [ChEBI:] synonym: "3-hexaprenyl-4,5-dihydroxybenzoate(1-)" RELATED [ChEBI:] synonym: "C37H53O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=VEPICJBQCOUQPI-IRVXXIIISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18081 is_a: CHEBI:36084 [Term] id: CHEBI:36085 name: trihydroxybenzoate synonym: "trihydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:24675 [Term] id: CHEBI:16918 name: gallate alt_id: CHEBI:11686 alt_id: CHEBI:24178 alt_id: CHEBI:14291 def: "A trihydroxybenzoate that has formula C7H5O5." [] synonym: "3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:328003 "Gmelin Registry Number" xref: Beilstein:3907457 "Beilstein Registry Number" xref: ChEBI:c0006 "UM-BBD compID" xref: ChEBI:C01424 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30778 is_a: CHEBI:36085 [Term] id: CHEBI:19950 name: 3-O-methylgallate def: "A member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid." [] synonym: "4,5-Dihydroxy-m-anisate" RELATED [ChEBI:] synonym: "3,4-dihydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KWCCUYSXAYTNKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16918 relationship: is_conjugate_base_of CHEBI:28647 is_a: CHEBI:22718 [Term] id: CHEBI:17866 name: digallate alt_id: CHEBI:23722 alt_id: CHEBI:14142 def: "A trihydroxybenzoate that has formula C14H9O9." [] synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9O9" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=COVFEVWNJUOYRL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01572 "KEGG COMPOUND" is_a: CHEBI:36085 relationship: is_conjugate_base_of CHEBI:30814 [Term] id: CHEBI:59131 name: 5-chlorosalicylate def: "Conjugate base of 5-chlorosalicylic acid." [] synonym: "C7H4ClO3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(Cl)cc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKBASRXWGAGQDP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3608526 "Beilstein Registry Number" xref: Gmelin:482088 "Gmelin Registry Number" is_a: CHEBI:23133 is_a: CHEBI:24675 relationship: is_conjugate_base_of CHEBI:420128 [Term] id: CHEBI:36558 name: 3-hydroxy-4-methylanthranilate alt_id: CHEBI:11816 alt_id: CHEBI:20046 def: "The conjugate base of 3-hydroxy-4-methylanthranilic acid." [] synonym: "2-amino-3-hydroxy-4-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C([O-])=O)c(N)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYZONAXDAWHDMN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03986 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:16116 is_a: CHEBI:24675 is_a: CHEBI:22494 [Term] id: CHEBI:57833 name: N-benzoyl-4-hydroxyanthranilate def: "Conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3." [] synonym: "2-benzamido-4-hydroxybenzoate" RELATED [ChEBI:] synonym: "2-(benzoylamino)-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzoyl-4-hydroxyanthranilate anion" RELATED [ChEBI:] synonym: "N-benzoyl-4-hydroxyanthranilate(1-)" RELATED [ChEBI:] synonym: "C14H10NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=OZOUTQJDMGSCPN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16606 is_a: CHEBI:24675 [Term] id: CHEBI:57916 name: 3-hexaprenyl-4-hydroxy-5-methoxybenzoate def: "The conjugate base of 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid; major species at pH 7.3." [] synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoate anion" RELATED [ChEBI:] 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-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoate(1-)" RELATED [ChEBI:] synonym: "3-all-trans-hexaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [UniProt:] synonym: "C38H55O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=YSZSVGFMAJXGMQ-FRICUITQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16835 is_a: CHEBI:25236 is_a: CHEBI:24675 [Term] id: CHEBI:60878 name: 3-geranyl-4-hydroxybenzoate(1-) def: "A hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3." [] synonym: "3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-geranyl-4-hydroxybenzoate" RELATED [UniProt:] synonym: "3-geranyl-4-hydroxybenzoate" RELATED [ChEBI:] synonym: "3-geranyl-4-hydroxybenzoate anion" RELATED [ChEBI:] synonym: "C17H21O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=HKIMBCGCVPYUTJ-NTUHNPAUSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9318 "MetaCyc" xref: SUBMITTER:19392660 "PubMed citation" is_a: CHEBI:24675 relationship: is_conjugate_base_of CHEBI:61122 [Term] id: CHEBI:15992 name: 1-hydroxy-2-naphthoate alt_id: CHEBI:11261 alt_id: CHEBI:19049 def: "A hydroxy monocarboxylic acid anion that has formula C11H7O3." [] synonym: "1-hydroxy-2-naphthoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2-naphthoate(1-)" RELATED [ChEBI:] synonym: "C11H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1c(ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=SJJCQDRGABAVBB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3906464 "Beilstein Registry Number" xref: Gmelin:332420 "Gmelin 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 def: "A cyclohexenecarboxylate that has formula C7H9O5." [] synonym: "(3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36126 relationship: is_conjugate_base_of CHEBI:16119 is_a: CHEBI:36059 [Term] id: CHEBI:145989 name: 3-phosphonatoshikimate(3-) def: "Trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3." [] synonym: "3-phosphonatoshikimate trianion" RELATED [ChEBI:] synonym: "3-phosphoshikimate" RELATED [UniProt:] synonym: "rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYOJSKGCWNAKGW-PBXRRBTRSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4882573 "Beilstein Registry Number" xref: ChEMBL:145989 "ChEMBL COMPOUND" is_a: CHEBI:58945 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:36208 relationship: is_conjugate_base_of CHEBI:17052 [Term] id: CHEBI:16630 name: 3-dehydroshikimate alt_id: CHEBI:11782 alt_id: CHEBI:12123 alt_id: CHEBI:20566 alt_id: CHEBI:19998 def: "A monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group." [] synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=SLWWJZMPHJJOPH-PHDIDXHHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:2938338 "Beilstein Registry Number" xref: ChEBI:3-DEHYDRO-SHIKIMATE "MetaCyc" xref: ChEBI:C02637 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36208 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30918 relationship: is_conjugate_base_of CHEBI:42005 [Term] id: CHEBI:15980 name: (R)-pantoate alt_id: CHEBI:18696 alt_id: CHEBI:18695 alt_id: CHEBI:11006 alt_id: CHEBI:44662 alt_id: CHEBI:350 def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." [] synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "PANTOATE" RELATED [PDBeChem:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OTOIIPJYVQJATP-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:PAF "PDBeChem" xref: KEGG COMPOUND:C00522 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:18697 [Term] id: CHEBI:53326 name: 3,4-dihydroxymandelate synonym: "OC(C([O-])=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHMISIYKIHAJW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:27637 [Term] id: CHEBI:58896 name: 2-hydroxy carboxylate def: "The conjugate base of a 2-hydroxy carboxylic acid." [] synonym: "C2H2O3R" RELATED FORMULA [ChEBI:] synonym: "OC([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52618 is_a: CHEBI:36059 [Term] id: CHEBI:58123 name: (2S)-2-hydroxy monocarboxylic acid anion alt_id: CHEBI:61394 def: "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (S)-stereochemistry; major species at pH 7.3." [] synonym: "(2S)-2-hydroxy monocarboxylates" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy monocarboxylate" RELATED [ChEBI:] synonym: "(S)-2-hydroxyacid anions" RELATED [ChEBI:] synonym: "(2S)-alpha-hydroxy monocarboxylic acid anion" RELATED [ChEBI:] synonym: "(2S)-alpha-hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "(S)-2-hydroxyacid anion" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "C2H2O3R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17375 is_a: CHEBI:36059 [Term] id: CHEBI:58420 name: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate def: "Conjugate base of cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid." [] synonym: "rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUZNWVREDOAOGD-DTWKUNHWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18242 is_a: CHEBI:36059 [Term] id: CHEBI:58476 name: (2S)-2-hydroxy-2-methyl-3-oxobutanoate def: "conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid." [] synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3604088 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:18409 [Term] id: CHEBI:58490 name: (+)-8'-hydroxyabscisate def: "Conjugate base of (+)-8'-hydroxyabscisic acid." [] synonym: "(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFORCKFTWHFAR-ZSIFGTMLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:20805 is_a: CHEBI:36059 [Term] id: CHEBI:57296 name: (-)-ureidoglycolate def: "Conjugate base of (-)-ureidoglycolic acid." [] synonym: "(2S)-(carbamoylamino)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15412 is_a: CHEBI:36059 [Term] id: CHEBI:58683 name: 3-sulfonatolactate(2-) def: "An organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid." [] synonym: "2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "OC(CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38023 is_a: CHEBI:36059 is_a: CHEBI:33554 [Term] id: CHEBI:61289 name: (S)-3-sulfonatolactate(2-) def: "An optically active form of (S)-3-sulfonatolactate having (S)-configuration." [] synonym: "(S)-3-sulfonatolactate dianion" RELATED [ChEBI:] synonym: "(S)-3-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-sulfonatolactate" RELATED [ChEBI:] synonym: "(2S)-2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxy-3-sulfonatopropanoate" RELATED [ChEBI:] synonym: "(S)-3-sulfolactate" RELATED [UniProt:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:20007648 "PubMed citation" xref: KEGG COMPOUND:C11499 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16712 is_a: CHEBI:58683 [Term] id: CHEBI:58760 name: demethylsulochrin(1-) def: "Carboxylate anion of demethylsulochrin." [] synonym: "2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMNMFMYKFRXRFH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48948 is_a: CHEBI:36059 [Term] id: CHEBI:58764 name: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate def: "Conjugate base of (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid." [] synonym: "(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C([C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-WDSKDSINSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48968 is_a: CHEBI:36059 [Term] id: CHEBI:58766 name: 4-O-phosphonato-D-erythronate(3-) def: "Trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "(2R,3R)-2,3-dihydroxy-4-(phosphononatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphonato-D-erythronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t2-,3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-PWNYCUMCSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:5566997 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49003 is_a: CHEBI:36059 is_a: CHEBI:58945 [Term] id: CHEBI:58768 name: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate def: "Conjugate base of (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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWQSYZVAOWYCNP-POYBYMJQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49008 is_a: CHEBI:36059 [Term] id: CHEBI:57413 name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate def: "Conjugate base of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid." [] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTPROPUVXIZJPL-HCWXCVPCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15566 is_a: CHEBI:36059 [Term] id: CHEBI:406059 name: cerivastatin(1-) def: "The anion obtained by removal of a proton from the carboxylic acid group of cerivastatin." [] synonym: "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cerivastatin anion" RELATED [ChEBI:] synonym: "C26H33FNO5" RELATED FORMULA [ChEBI:] synonym: "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEERZIQQUAZTOL-ANMDKAQQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8457739 "Beilstein Registry Number" xref: ChEMBL:406059 "ChEMBL COMPOUND" xref: ChEMBL:15686906 "PubMed citation" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:3558 [Term] id: CHEBI:58796 name: (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate def: "Trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "(9S,10S)-10-hydroxy-9-(phosphonatooxy)stearate" RELATED [ChEBI:] synonym: "C18H34O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49253 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:57448 name: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate def: "Conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function." [] synonym: "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPLPEZUSILBTGP-LTNYKQEOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15630 is_a: CHEBI:36059 [Term] id: CHEBI:57449 name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate def: "Conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function." [] synonym: "(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15631 is_a: CHEBI:36059 [Term] id: CHEBI:57460 name: 20-hydroxy-leukotriene B4(1-) def: "Conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function." [] synonym: "20-hydroxy-leukotriene B4 anion" RELATED [ChEBI:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15646 is_a: CHEBI:36059 [Term] id: CHEBI:57461 name: leukotriene B4(1-) def: "Conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function." [] synonym: "leukotriene B4 anion" RELATED [ChEBI:] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15647 is_a: CHEBI:36059 [Term] id: CHEBI:57468 name: 7(S),8(S)-DiHODE(1-) def: "Conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function." [] synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "7(S),8(S)-DiHODE anion" RELATED [ChEBI:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b7-6-,13-10-/t16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMONGVDUESEHOK-MPOZZNMKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15658 is_a: CHEBI:36059 [Term] id: CHEBI:57548 name: o-orsellinate depsidate(1-) def: "Conjugate base of o-orsellinate depside." [] synonym: "o-orsellinate depsidate anion" RELATED [ChEBI:] synonym: "4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13O7" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMSJKZDHNSSEW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3915341 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15871 is_a: CHEBI:36059 [Term] id: CHEBI:57561 name: L-threonate def: "Conjugate base of L-threonic acid." [] synonym: "(2R,3S)-2,3,4-trihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-STHAYSLISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4973909 "Beilstein Registry Number" xref: Gmelin:2406678 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:15908 is_a: CHEBI:36059 [Term] id: CHEBI:57562 name: (R)-2-hydroxystearate def: "Conjugate base of (R)-2-hydroxystearic acid." [] synonym: "(2R)-2-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHBGTRZFAVZRV-QGZVFWFLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15913 is_a: CHEBI:36059 [Term] id: CHEBI:57576 name: 2,3-dihydroxy-2,3-dihydrobenzoate def: "Conjugate base of 2,3-dihydroxy-2,3-dihydrobenzoic acid." [] synonym: "5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=C(C1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15941 is_a: CHEBI:36059 [Term] id: CHEBI:57575 name: trans-5-O-(4-coumaroyl)-D-quinate def: "The conjugate base of trans-5-O-(4-coumaroyl)-D-quinic acid." [] synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRSEYFENKXDIS-OTCYKTEZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15937 is_a: CHEBI:36059 [Term] id: CHEBI:57628 name: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate synonym: "Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXIELRCPYIEQI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16068 is_a: CHEBI:36059 [Term] id: CHEBI:11173 name: 1,4-dihydroxy-2-naphthoate def: "The anionic form of 1,4-dihydroxy-2-naphthoic acid, arsing from deprotonation of the carboxy group." [] synonym: "1,4-dihydroxynaphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(C([O-])=O)c(O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VOJUXHHACRXLTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36107 relationship: is_conjugate_base_of CHEBI:18094 is_a: CHEBI:36059 [Term] id: CHEBI:60078 name: 4-O-feruloyl-D-quinate def: "The conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3." [] synonym: "(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-feruloyl-D-quinate anion" RELATED [ChEBI:] synonym: "C17H19O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)\\C=C\\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTMFDSJJVNQXLT-KSQYBWRXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:29751 relationship: is_conjugate_base_of CHEBI:18013 [Term] id: CHEBI:60108 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate def: "The conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3." [] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" 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=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-IONNQARKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:49071 [Term] id: CHEBI:61451 name: (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate def: "The (E)-isomer of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate." [] synonym: "(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate(1-)" RELATED [ChEBI:] synonym: "(2E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)acrylate" RELATED [ChEBI:] synonym: "(E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [SUBMITTER:] synonym: "(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:] synonym: "(2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" RELATED [UniProt:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C(/C=C/C([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-HXOXMVQHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:60108 relationship: is_conjugate_base_of CHEBI:61462 [Term] id: CHEBI:60109 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate def: "The conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3." [] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion" RELATED [ChEBI:] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" 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=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-APPZFPTMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:49070 [Term] id: CHEBI:57744 name: 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-) def: "Trianion of 2-(alpha-D-mannosyl)-3-phosphoglyceric acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." [] synonym: "2-(alpha-D-mannosyl)-3-phosphonatoglycerate trianion" RELATED [ChEBI:] synonym: "2-(alpha-D-mannopyranosyloxy)-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14O12P" RELATED FORMULA [ChEBI:] 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=1S/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)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJDBNSZFZDWPFL-WEDYNZIRSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16351 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:57745 name: 4-hydroxy-1-pyrroline-2-carboxylate def: "The conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3." [] synonym: "3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CN=C(C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16352 is_a: CHEBI:36059 [Term] id: CHEBI:57752 name: (S)-3-(imidazol-5-yl)lactate def: "The conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3." [] synonym: "(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N2O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZFBYCNAVEFLC-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16373 is_a: CHEBI:36059 [Term] id: CHEBI:57754 name: trans-5-O-caffeoyl-D-quinate def: "The conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3." [] synonym: "trans-5-O-caffeoyl-D-quinate anion" RELATED [ChEBI:] synonym: "(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" RELATED [IUPAC:] synonym: "1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRJTMFETXNAD-NXLLHMKUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8082347 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16384 is_a: CHEBI:36059 [Term] id: CHEBI:57768 name: 4-coumaroylshikimate def: "The conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3." [] synonym: "4-coumaroylshikimate(1-)" RELATED [ChEBI:] synonym: "4-coumaroylshikimate anion" RELATED [ChEBI:] synonym: "(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b6-3+/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVECSFFLZYNEBO-PDXJTRCTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16428 is_a: CHEBI:36059 [Term] id: CHEBI:57770 name: trans-caffeate def: "The conjugate base of trans-caffeic acid; major species at pH 7.3." [] synonym: "(2E)-3-(3,4-dihydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [ChEBI:] synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-caffeate(1-)" RELATED [ChEBI:] synonym: "trans-caffeate anion" RELATED [ChEBI:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(\\C=C\\C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8986917 "Beilstein Registry Number" xref: Gmelin:1824843 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16433 is_a: CHEBI:36059 [Term] id: CHEBI:57800 name: 3-ADP-glycerate(3-) def: "Trianion of 3-ADP-glyceric acid arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3." [] synonym: "3-ADP-glycerate trianion" RELATED [ChEBI:] synonym: "adenosine 5'-[3-(2-carboxylato-2-hydroxyethyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-({[(2-carboxylato-2-hydroxyethoxy)phosphinato]oxy}phosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N5O13P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t5?,6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APVQTUURIRQYIT-NRJACJQQSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16515 is_a: CHEBI:36059 is_a: CHEBI:58945 [Term] id: CHEBI:57906 name: trans-4-hydroxycyclohexanecarboxylate def: "The conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3." [] synonym: "trans-4-hydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-hydroxycyclohexanecarboxylate anion" RELATED [ChEBI:] synonym: "C7H11O3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CC[C@@H](CC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=HCFRWBBJISAZNK-IZLXSQMJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11063764 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16817 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:27804 [Term] id: CHEBI:57998 name: 3-phosphonatoglycerate(3-) def: "Trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "3-phosphonatoglycerate trianion" RELATED [ChEBI:] synonym: "2-hydroxy-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonatoglycerate" RELATED [ChEBI:] synonym: "C3H4O7P" RELATED FORMULA [ChEBI:] synonym: "OC(COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:5435638 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17050 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:58015 name: 7,8-dihydro-7,8-dihydroxykynurenate def: "Conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3." [] synonym: "7,8-dihydro-7,8-dihydroxykynurenate anion" RELATED [ChEBI:] synonym: "7,8-dihydro-7,8-dihydroxykynurenate(1-)" RELATED [ChEBI:] synonym: "4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8NO5" RELATED FORMULA [ChEBI:] synonym: "OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LLAWHKBFIBTIBH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17109 is_a: CHEBI:38773 is_a: CHEBI:36059 [Term] id: CHEBI:744019 name: (S)-2-hydroxy-3-methylbutyrate alt_id: CHEBI:606519 def: "The S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH." [] synonym: "2-Hydroxyisovalerate" RELATED [ChEBI:] synonym: "2-Oxyisovalerate" RELATED [ChEBI:] synonym: "(S)-2-hydroxy-3-methylbutanoate" RELATED [ChEMBL:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGEWQZIDQIYUNV-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:17553798 "PubMed citation" xref: ChEMBL:744019 "ChEMBL COMPOUND" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:60631 [Term] id: CHEBI:60630 name: 2-hydroxypentanoate def: "The pentanoate anion substituted at the alpha-carbon by a hydroxy group. The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH." [] synonym: "alpha hydroxy valerate" RELATED [ChEBI:] synonym: "2-hydroxyvalerate" RELATED [ChEBI:] synonym: "alpha-hydroxy-n-valerate" RELATED [ChEBI:] synonym: "alpha-hydroxyvalerate" RELATED [ChEBI:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRHWHSJDIILJAT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:60647 [Term] id: CHEBI:58129 name: cis-caffeate def: "The conjugate base of cis-caffeic acid; major species at pH 7.3." [] synonym: "cis-caffeate anion" RELATED [ChEBI:] synonym: "cis-caffeate(1-)" RELATED [ChEBI:] synonym: "(2Z)-3-(3,4-dihydroxyphenyl)acrylate" RELATED [IUPAC:] synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(\\C=C/C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17395 is_a: CHEBI:36059 [Term] id: CHEBI:58146 name: (R)-5-phosphonatomevalonate(3-) def: "Trianion of (R)-5-phosphomevalonic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3." [] synonym: "(R)-5-phosphonatomevalonate" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-phosphonatomevalonate trianion" RELATED [ChEBI:] synonym: "C6H10O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17436 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:58149 name: 3-hydroxyphenylacetate def: "The conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3." [] synonym: "(3-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyphenylacetate(1-)" RELATED [ChEBI:] synonym: "3-hydroxyphenylacetate anion" RELATED [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(CC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17445 is_a: CHEBI:36059 [Term] id: CHEBI:58152 name: cis-4-coumarate def: "The conjugate base of cis-4-coumaric acid; major species at pH 7.3." [] synonym: "(2Z)-3-(4-hydroxyphenyl)acrylate" RELATED [IUPAC:] synonym: "(2Z)-3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-p-hydroxycinnamate" RELATED [ChEBI:] synonym: "cis-4-coumarate(1-)" RELATED [ChEBI:] synonym: "cis-4-coumarate anion" RELATED [ChEBI:] synonym: "(Z)-4-hydroxycinnamate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-UTCJRWHESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17450 is_a: CHEBI:36059 [Term] id: CHEBI:58156 name: N-adenylylanthranilate def: "Dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3." [] synonym: "5'-O-{[(2-carboxylatophenyl)amino]phosphinato}adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-adenylylanthranilate(2-)" RELATED [ChEBI:] synonym: "N-adenylylanthranilate dianion" RELATED [ChEBI:] synonym: "C17H17N6O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-2/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRPRDYILQKJWNN-XNIJJKJLSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17469 is_a: CHEBI:36059 is_a: CHEBI:60345 [Term] id: CHEBI:58171 name: 7,8-dihydroxykynurenate def: "The conjugate base of 7,8-dihydroxykynurenic acid; major species at pH 7.3." [] synonym: "7,8-dihydroxykynurenate anion" RELATED [ChEBI:] synonym: "4,7,8-trihydroxyquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydroxykynurenate(1-)" RELATED [ChEBI:] synonym: "C10H6NO5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(O)cc(nc2c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=TYPRWJJYCBNAQC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17508 is_a: CHEBI:36059 [Term] id: CHEBI:58181 name: trans-beta-D-glucosyl-2-hydroxycinnamate def: "The conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3." [] synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate(1-)" RELATED [ChEBI:] synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate anion" RELATED [ChEBI:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVRIYIMNJGULCZ-ZMKUSUEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:17531 [Term] id: CHEBI:58218 name: 9-riburonosylhypoxanthine(1-) def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3." [] synonym: "9-riburonosylhypoxanthine anion" RELATED [ChEBI:] synonym: "9-(beta-D-ribofuranosyluronosyl)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YALKLGGFZOUJBN-SOVPELCUSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17643 is_a: CHEBI:36059 [Term] id: CHEBI:58222 name: 4-hydroxy-2-oxopentanoate def: "A 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3." [] synonym: "4-hydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKQINMYQUXOCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17655 is_a: CHEBI:35910 is_a: CHEBI:36059 [Term] id: CHEBI:58272 name: 3-phosphonato-D-glycerate(3-) def: "An organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3." [] synonym: "3-phosphonato-D-glycerate trianion" RELATED [ChEBI:] synonym: "3-phospho-D-glycerate" RELATED [UniProt:] synonym: "(2R)-2-hydroxy-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "C3H4O7P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPPGNTCRNQQC-UWTATZPHSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17794 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:58279 name: 3-(3,4-dihydroxyphenyl)lactate def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3." [] synonym: "3-(3,4-dihydroxyphenyl)lactate anion" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxyphenyl)lactate(1-)" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O5" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccc(O)c(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17807 is_a: CHEBI:36059 [Term] id: CHEBI:58289 name: 2-phosphonato-D-glycerate(3-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3." [] synonym: "2-phosphonato-D-glycerate trianion" RELATED [ChEBI:] synonym: "(2R)-3-hydroxy-2-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phosphonato-D-glycerate" RELATED [ChEBI:] synonym: "2-phospho-D-glycerate" RELATED [UniProt:] synonym: "C3H4O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17835 is_a: CHEBI:58945 is_a: CHEBI:36059 [Term] id: CHEBI:58306 name: rifamycin B(2-) def: "A hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3." [] synonym: "rifamycin B dianion" RELATED [ChEBI:] synonym: "{[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetoxy-6,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-5-oxido-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl]oxy}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H47NO14" RELATED FORMULA [ChEBI:] 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)cc(OCC([O-])=O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQTCRTQCPJICLD-KTQDUKAHSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:17876 [Term] id: CHEBI:58314 name: (2R)-2-hydroxy monocarboxylic acid anion def: "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (R)-stereochemistry; major species at pH 7.3." [] synonym: "(R)-2-hydroxyacid anion" RELATED [ChEBI:] synonym: "(2R)-alpha-hydroxy monocarboxylic acid anion" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "(R)-2-hydroxyacid anions" RELATED [ChEBI:] synonym: "(2R)-alpha-hydroxy monocarboxylic acid anions" RELATED [ChEBI:] synonym: "O[C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17893 is_a: CHEBI:36059 [Term] id: CHEBI:61294 name: (R)-4-phosphonatopantoate(3-) def: "Trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3" [] synonym: "(R)-4-phosphonatopantoate" RELATED [UniProt:] synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZWVVFMSSSVKX-BYPYZUCNSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:19666462 "PubMed citation" is_a: CHEBI:36059 is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:61291 [Term] id: CHEBI:32364 name: 3-dehydroquinate alt_id: CHEBI:11781 alt_id: CHEBI:12122 def: "A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid." [] synonym: "5-Dehydroquinate" RELATED [KEGG COMPOUND:] synonym: "(-)-3-dehydroquinate" RELATED [UniProt:] synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydroquinate" EXACT [KEGG COMPOUND:] 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=1S/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:] synonym: "InChIKey=WVMWZWGZRAXUBK-SYTVJDICSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00944 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17947 relationship: has_functional_parent CHEBI:29751 is_a: CHEBI:36059 [Term] id: CHEBI:22718 name: benzoates is_a: CHEBI:35757 [Term] id: CHEBI:23133 name: chlorobenzoate synonym: "chlorobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:28995 name: 2,4-dichlorobenzoate alt_id: CHEBI:19348 def: "A chlorobenzoate that has formula C7H3Cl2O2." [] 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=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATCRIUVQKHMXSH-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "mCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "m-chlorobenzoate" RELATED [ChEBI:] synonym: "3-chlorobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "3-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LULAYUGMBFYYEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:3663 "Gmelin Registry Number" xref: Beilstein:3904773 "Beilstein Registry Number" xref: ChemIDplus:16887-60-8 "CAS 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 def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "p-chlorobenzoate" RELATED [ChEBI:] synonym: "4-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRHGYUZYPHTUJZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904780 "Beilstein Registry Number" xref: Gmelin:326210 "Gmelin 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 def: "A chlorobenzoate that has formula C7H3Cl2O2." [] 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=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRUDNSFOFOQZDA-UHFFFAOYSA-M" RELATED InChIKey [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:11540 alt_id: CHEBI:19505 def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "o-chlorobenzoate" RELATED [ChEBI:] synonym: "oCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKCLCGXPQILATA-UHFFFAOYSA-M" RELATED InChIKey [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: fluorobenzoate synonym: "fluorobenzoates" RELATED [ChEBI:] 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 def: "A fluorobenzoate that has formula C7H4FO2." [] synonym: "2-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4FO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSTREUWFTAOOKS-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A fluorobenzoate that has formula C7H4FO2." [] synonym: "m-fluorobenzoate" RELATED [ChEBI:] synonym: "3-fluorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluorobenzoate" EXACT [UM-BBD:] synonym: "3-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNBDFWNYRNIBH-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A fluorobenzoate that has formula C7H4FO2." [] 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=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBYDXOIZLAWGSL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c1039 "UM-BBD compID" xref: Beilstein:3904779 "Beilstein Registry Number" 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: aminobenzoate synonym: "aminobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:17836 name: 4-aminobenzoate alt_id: CHEBI:20314 alt_id: CHEBI:11959 def: "An aminobenzoate that has formula C7H6NO2." [] synonym: "p-aminobenzoate" RELATED [ChemIDplus:] synonym: "4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:82609 "Gmelin Registry Number" xref: ChemIDplus:2906-28-7 "CAS Registry Number" xref: Beilstein:3904778 "Beilstein Registry Number" xref: ChEBI:c0550 "UM-BBD compID" xref: ChEBI:C00568 "KEGG COMPOUND" 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 def: "An aminobenzoate that has formula C7H6NO2." [] synonym: "2-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904977 "Beilstein Registry Number" xref: Gmelin:131077 "Gmelin 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:21762 alt_id: CHEBI:12606 alt_id: CHEBI:19420 def: "An amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid." [] synonym: "N-methyl-o-aminobenzoic acid" RELATED [ChEBI:] synonym: "N-Methylanthranilate" EXACT [KEGG COMPOUND:] synonym: "2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO2" RELATED FORMULA [ChEBI:] synonym: "CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03005 "KEGG COMPOUND" is_a: CHEBI:37022 relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:16394 [Term] id: CHEBI:36559 name: 3-hydroxyanthranilate alt_id: CHEBI:11826 alt_id: CHEBI:20061 alt_id: CHEBI:11800 def: "A monocarboxylic acid anion that has formula C7H6NO3." [] synonym: "2-amino-3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(O)cccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C00632 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:15793 is_a: CHEBI:35757 relationship: is_tautomer_of CHEBI:61150 [Term] id: CHEBI:20109 name: 3-methoxyanthranilate def: "An aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid." [] synonym: "2-amino-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "COc1cccc(C([O-])=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXOPCLUOUFQBJV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C05831 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:27440 relationship: has_functional_parent CHEBI:16567 is_a: CHEBI:22494 [Term] id: CHEBI:36564 name: N-benzoyl-4-methoxyanthranilate alt_id: CHEBI:12590 alt_id: CHEBI:21677 def: "A benzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate." [] synonym: "2-benzamido-4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(benzoylamino)-4-methoxybenzoate" RELATED [ChEBI:] synonym: "C15H12NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NZSBJWOTLHVBNU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C04208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:28609 is_a: CHEBI:22718 [Term] id: CHEBI:16803 name: N-acetylanthranilate alt_id: CHEBI:12465 alt_id: CHEBI:21602 alt_id: CHEBI:7194 def: "An amidobenzoate consisting of anthranilate carrying an N-acetyl group." [] synonym: "2-(acetylamino)benzoate" RELATED [ChEBI:] synonym: "2-acetamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylanthranilate" EXACT [KEGG COMPOUND:] synonym: "C9H8NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QSACCXVHEVWNMX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06332 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:36555 is_a: CHEBI:61666 [Term] id: CHEBI:18410 name: N-formylanthranilate alt_id: CHEBI:12508 alt_id: CHEBI:21716 def: "An amidobenzoate consisting of anthranilate carrying an N-formyl group." [] synonym: "2-(formylamino)benzoate" RELATED [ChEBI:] synonym: "2-formamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formylanthranilate anion" RELATED [ChEBI:] synonym: "N-Formylanthranilate" EXACT [KEGG COMPOUND:] synonym: "Formylanthranilate" RELATED [KEGG COMPOUND:] synonym: "C8H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:36575 is_a: CHEBI:61666 [Term] id: CHEBI:17331 name: N-benzoylanthranilate alt_id: CHEBI:7252 alt_id: CHEBI:12491 alt_id: CHEBI:21682 def: "A benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group." [] synonym: "2-(benzoylamino)benzoate" RELATED [IUPAC:] synonym: "2-benzamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoylanthranilate" EXACT [KEGG COMPOUND:] synonym: "C14H10NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=WXVLIIDDWFGYCV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03141 "KEGG COMPOUND" xref: KEGG COMPOUND:579-93-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:50037 is_a: CHEBI:22718 is_a: CHEBI:61666 [Term] id: CHEBI:18277 name: N-(5-phosphonato-beta-D-ribosyl)anthranilate alt_id: CHEBI:21472 alt_id: CHEBI:12432 alt_id: CHEBI:21488 alt_id: CHEBI:12431 def: "An organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid." [] synonym: "N-(2-carboxylatophenyl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "N-(5-Phospho-beta-D-ribosyl)anthranilate" RELATED [KEGG COMPOUND:] 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: "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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=PMFMJXPRNJUYMB-GWOFURMSSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C04302 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:7091 relationship: has_functional_parent CHEBI:16567 is_a: CHEBI:58945 [Term] id: CHEBI:61267 name: 5-nitroanthranilate def: "An anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid." [] synonym: "5-nitroanthranilate" EXACT [UniProt:] synonym: "2-amino-5-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N2O4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1C([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUCHWTKMOWXHLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-12695 "MetaCyc" xref: CiteXplore:20081004 "PubMed citation" is_a: CHEBI:16567 relationship: is_conjugate_base_of CHEBI:61280 [Term] id: CHEBI:30761 name: 3-aminobenzoate def: "An aminobenzoate that has formula C7H6NO2." [] synonym: "3-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "3-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:131189 "Gmelin Registry Number" xref: Beilstein:1867698 "Beilstein Registry Number" xref: ChemIDplus:2906-33-4 "CAS Registry Number" is_a: CHEBI:22494 relationship: is_conjugate_base_of CHEBI:42682 [Term] id: CHEBI:16150 name: benzoate alt_id: CHEBI:13879 alt_id: CHEBI:22717 def: "The conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1." [] synonym: "benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:766-76-7 "CAS Registry Number" xref: ChemIDplus:766-76-7 "CAS Registry Number" xref: Beilstein:1862486 "Beilstein Registry Number" xref: Gmelin:2945 "Gmelin Registry Number" xref: ChEBI:c0121 "UM-BBD compID" xref: ChEBI:C00180 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30746 is_a: CHEBI:22718 [Term] id: CHEBI:20476 name: 4-sulfonatobenzoate(2-) def: "A doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position." [] synonym: "(-)O3S-C6H4-COO(-)" RELATED [ChEBI:] synonym: "4-sulfonatobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sulphonatobenzoate" RELATED [ChEBI:] synonym: "C7H4O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HWAQOZGATRIYQG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:2212420 "Beilstein Registry Number" xref: ChEBI:c0304 "UM-BBD compID" xref: ChEBI:C02236 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30789 relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:36086 [Term] id: CHEBI:11935 name: 4-(beta-D-glucosyloxy)benzoate def: "A benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XSSDYIMYZONMBL-BZNQNGANSA-M" RELATED InChIKey [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 def: "A mercuribenzoate that has formula C7H4HgO2." [] synonym: "4-mercuribenzoate" RELATED [ChEBI:] synonym: "p-Mercuribenzoate" EXACT [KEGG COMPOUND:] synonym: "(4-carboxylatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4HgO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVFZSVRSDNUCGG-UHFFFAOYSA-M" RELATED InChIKey [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:20437 alt_id: CHEBI:12019 def: "A methoxybenzoate that has formula C8H7O3." [] synonym: "4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-methoxybenzoate" RELATED [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905126 "Beilstein Registry Number" xref: Gmelin:327894 "Gmelin 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 def: "A nitrobenzoate that has formula C7H4NO4." [] 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=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLAMLWHELXOEJZ-UHFFFAOYSA-M" RELATED InChIKey [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 IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxybenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An ethoxybenzoate that has formula C9H9O3." [] synonym: "3-ethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethoxybenzoate" EXACT [KEGG COMPOUND:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTFQMPQJMDEWKJ-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GWSISRLRTQOQNE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:38227 is_a: CHEBI:25236 [Term] id: CHEBI:31419 name: cloperastine fendizoate relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:48737 [Term] id: CHEBI:23983 name: ethoxybenzoate synonym: "ethoxybenzoates" RELATED [ChEBI:] synonym: "ethoxybenzoate" EXACT [ChemIDplus:] is_a: CHEBI:22718 [Term] id: CHEBI:27021 name: toluate synonym: "toluates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:28872 name: o-toluate alt_id: CHEBI:19781 def: "A toluate that has formula C8H7O2." [] synonym: "2-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Toluate" EXACT [KEGG COMPOUND:] synonym: "o-Methylbenzoate" RELATED [UM-BBD:] synonym: "o-Methylbenzoate" RELATED [KEGG COMPOUND:] synonym: "2-toluate" RELATED [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-M" RELATED InChIKey [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:20205 alt_id: CHEBI:20204 def: "A toluate that has formula C8H7O2." [] synonym: "m-Methylbenzoate" RELATED [KEGG COMPOUND:] synonym: "3-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPSDUZXPYCFOSQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904551 "Beilstein Registry Number" xref: ChEBI:c0243 "UM-BBD compID" xref: ChEBI:C07211 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:10589 is_a: CHEBI:27021 [Term] id: CHEBI:28856 name: p-toluate alt_id: CHEBI:20481 def: "A toluate that has formula C8H7O2." [] synonym: "p-Toluate" EXACT [KEGG COMPOUND:] synonym: "Toluate" RELATED [KEGG COMPOUND:] synonym: "p-Toluate" EXACT [UM-BBD:] synonym: "4-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-M" RELATED InChIKey [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: mercuribenzoate synonym: "mercuribenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 is_a: CHEBI:25706 [Term] id: CHEBI:25236 name: methoxybenzoate synonym: "methoxybenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:59128 name: O-methylsalicylate def: "Conjugate base of O-methylsalicylic acid." [] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905613 "Beilstein Registry Number" xref: Gmelin:329974 "Gmelin Registry Number" is_a: CHEBI:25236 relationship: is_conjugate_base_of CHEBI:421840 [Term] id: CHEBI:25552 name: nitrobenzoate synonym: "nitrobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:36086 name: sulfonatobenzoate synonym: "sulfonatobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 is_a: CHEBI:22713 [Term] id: CHEBI:32132 name: dexamethasone sodium m-sulfobenzoate def: "A sulfonatobenzoate that has formula C29H32FO9S.Na." [] synonym: "Dexapos" RELATED [KEGG DRUG:] synonym: "Dexamethasone sodium-m-sulfobenzoate" RELATED [ChemIDplus:] synonym: "Santeson" RELATED [KEGG DRUG:] synonym: "Dexamethazone metasulfobenzoate sodium" 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: "Dexamethasone-21-sulphobenzoate sodium" RELATED [ChemIDplus:] synonym: "C29H32FO9S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C29H32FNaO9S" RELATED FORMULA [ChEBI:] 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@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RPBJOYICBFNIMN-RDWMNNCQSA-M" RELATED InChIKey [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: cumate synonym: "cumates" RELATED [ChEBI:] synonym: "cumate" EXACT [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:25822 name: p-cumate def: "A cumate that has formula C10H11O2." [] synonym: "p-Cumate" EXACT [KEGG COMPOUND:] synonym: "4-isopropylbenzoate" RELATED [ChEBI:] synonym: "4-(1-methylethyl)benzoate" RELATED [ChEBI:] synonym: "4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-M" RELATED InChIKey [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: sulfobenzoate synonym: "sulfobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 is_a: CHEBI:33555 [Term] id: CHEBI:16309 name: 4-sulfobenzoate(1-) alt_id: CHEBI:12045 def: "A sulfobenzoate that has formula C7H5O5S." [] synonym: "4-sulphobenzoate" RELATED [ChEBI:] synonym: "HO3S-C6H4-COO(-)" RELATED [ChEBI:] synonym: "4-sulfobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O5S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HWAQOZGATRIYQG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38036 relationship: is_conjugate_base_of CHEBI:30789 [Term] id: CHEBI:48471 name: sulfamoylbenzoate synonym: "sulfamoylbenzoates" RELATED [ChEBI:] 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:59123 name: iodobenzoate def: "A benzoate carrying at least one iodo substituent." [] synonym: "iodobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:59122 name: 2-iodobenzoate def: "An iodobenzoate with a single iodo substituent placed at the 2-position." [] synonym: "2-iodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4IO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJNZAXGUTKBIHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1869223 "Beilstein Registry Number" is_a: CHEBI:59123 relationship: is_conjugate_base_of CHEBI:287979 [Term] id: CHEBI:59127 name: thiosalicylate(1-) def: "Conjugate base of thiosalicylic acid." [] synonym: "2-sulfanylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosalicylate" RELATED [ChEBI:] synonym: "C7H5O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBOMNTLFRHMDEZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4933280 "Beilstein Registry Number" xref: Gmelin:83032 "Gmelin Registry Number" is_a: CHEBI:22718 relationship: is_conjugate_base_of CHEBI:59124 [Term] id: CHEBI:58071 name: mono(2-ethylhexyl) phthalate(1-) def: "Conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3." [] synonym: "2-{[(2-ethylhexyl)oxy]carbonyl}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "mono(2-ethylhexyl) phthalate anion" RELATED [ChEBI:] synonym: "C16H21O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC(CC)COC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17243 is_a: CHEBI:22718 [Term] id: CHEBI:58203 name: 2-formylbenzoate def: "A benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3." [] synonym: "2-carboxylatobenzaldehyde" RELATED [ChEBI:] synonym: "2-formylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-formylbenzoate anion" RELATED [ChEBI:] synonym: "2-formylbenzoate(1-)" RELATED [ChEBI:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYNFCHNNOHNJFG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3664008 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17605 is_a: CHEBI:22718 [Term] id: CHEBI:33215 name: ethylmercurithiosalicylate def: "An alkylmercury compound that has formula C9H9HgO2S." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HXQVQGWHFRNKMS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1675626 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33214 is_a: CHEBI:33255 is_a: CHEBI:22718 [Term] id: CHEBI:9546 name: thimerosal def: "An organomercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent." [] synonym: "ethyl(2-mercaptobenzoato-S)mercury sodium salt" RELATED [ChemIDplus:] synonym: "o-(ethylmercurithio)benzoic acid sodium salt" RELATED [ChemIDplus:] synonym: "ethylmercurithiosalicylate sodium" RELATED [ChemIDplus:] synonym: "Merthiolate" RELATED [KEGG COMPOUND:] synonym: "sodium ethylmercurithiosalicylate" RELATED [ChemIDplus:] synonym: "[(o-carboxyphenyl)thio]ethylmercury sodium salt" RELATED [ChemIDplus:] synonym: "Thimerosal" EXACT [KEGG COMPOUND:] synonym: "sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mercurothiolate" RELATED [ChemIDplus:] synonym: "thiomersalate" RELATED [ChemIDplus:] synonym: "Thiomersal" RELATED [ChemIDplus:] synonym: "C9H9HgO2S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H9HgNaO2S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RTKIYNMVFMVABJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1677155 "Gmelin Registry Number" xref: Beilstein:8169555 "Beilstein Registry Number" xref: KEGG COMPOUND:C08044 "KEGG COMPOUND" xref: CiteXplore:18837732 "PubMed citation" xref: ChemIDplus:54-64-8 "CAS Registry Number" is_a: CHEBI:33255 relationship: has_part CHEBI:33215 relationship: has_role CHEBI:24127 relationship: has_role CHEBI:48219 [Term] id: CHEBI:61666 name: amidobenzoate is_a: CHEBI:22718 [Term] id: CHEBI:36091 name: cinnamates is_a: CHEBI:35757 [Term] id: CHEBI:23248 name: cinnamate def: "A member of the cinnamates that has formula C9H7O2." [] synonym: "3-phenylacrylate" RELATED [ChEBI:] synonym: "3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cinnamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "3-phenyl-2-propenoate" RELATED [ChEBI:] synonym: "3-phenyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904519 "Beilstein Registry Number" xref: ChemIDplus:4151-45-5 "CAS Registry Number" xref: Gmelin:328657 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:27386 is_a: CHEBI:36091 [Term] id: CHEBI:15669 name: trans-cinnamate alt_id: CHEBI:10955 alt_id: CHEBI:27072 alt_id: CHEBI:12871 alt_id: CHEBI:12879 def: "A cinnamate that has formula C9H7O2." [] synonym: "(2E)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-cinnamate" EXACT [ChEBI:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904521 "Beilstein Registry Number" xref: Gmelin:328658 "Gmelin 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 def: "A cinnamate that has formula C9H7O2." [] synonym: "(2Z)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-3-phenylacrylate" RELATED [ChEBI:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-M" RELATED InChIKey [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:11978 alt_id: CHEBI:20347 def: "A coumarate that has formula C9H7O3." [] synonym: "3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "p-coumarate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 4-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "trans-p-coumarate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5513651 "Beilstein Registry Number" xref: Gmelin:2148756 "Gmelin 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: "4-O-beta-D-Glucosyl-4-hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-TVKJYDDYSA-M" RELATED InChIKey [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 def: "A 4-O-beta-D-glucosyl-4-coumarate that has formula C15H17O8." [] 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: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-LSSWKVNRSA-M" RELATED InChIKey [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:15085 alt_id: CHEBI:26680 def: "A cinnamate that has formula C11H11O5." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinapate" EXACT [KEGG COMPOUND:] synonym: "3,5-dimethoxy-4-hydroxycinnamate" RELATED [ChEBI:] synonym: "C11H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-M" RELATED InChIKey [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 def: "A coumarate that has formula C9H7O3." [] synonym: "3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A 2-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-M" RELATED InChIKey [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 def: "A 2-coumarate that has formula C9H7O3." [] synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "cis-2-hydroxycinnamate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-WAYWQWQTSA-M" RELATED InChIKey [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 def: "A coumarate that has formula C9H7O3." [] synonym: "3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cccc(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:23399 relationship: is_conjugate_base_of CHEBI:47925 [Term] id: CHEBI:47928 name: trans-3-coumarate def: "A 3-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-trans-cinnamate" RELATED [UniProt:] synonym: "(2E)-3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2245729 "Gmelin Registry Number" is_a: CHEBI:47927 relationship: is_conjugate_base_of CHEBI:32357 [Term] id: CHEBI:58949 name: 3,4,5-trimethoxycinnamate def: "Conjugate base of 3,4,5-trimethoxycinnamic acid." [] synonym: "3,4,5-trimethoxycinnamic acid anion" RELATED [ChEBI:] synonym: "3-(3,4,5-trimethoxyphenyl)acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTFVRYKNXDADBI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36091 relationship: is_conjugate_base_of CHEBI:566519 [Term] id: CHEBI:59070 name: 2-cyanocinnamate def: "Conjugate base of 2-cyanocinnamic acid." [] synonym: "2-cyanocinnamate anion" RELATED [ChEBI:] synonym: "3-(2-cyanophenyl)acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1C#N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQVOPXGNHGTKOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36091 relationship: is_conjugate_base_of CHEBI:59069 [Term] id: CHEBI:58642 name: 2,3-dihydroxy-trans-cinnamate def: "Conjugate base of 2,3-dihydroxy-trans-cinnamic acid." [] synonym: "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=SIUKXCMDYPYCLH-SNAWJCMRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32356 is_a: CHEBI:36091 [Term] id: CHEBI:27804 name: cyclohexanecarboxylate alt_id: CHEBI:23476 alt_id: CHEBI:23475 alt_id: CHEBI:36083 def: "A monocarboxylic acid anion that has formula C7H11O2." [] synonym: "cyclohexanecarboxylic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-M" RELATED InChIKey [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: cyclohexadienecarboxylate synonym: "cyclohexadienecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:17708 name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylate alt_id: CHEBI:555 alt_id: CHEBI:11182 alt_id: CHEBI:18952 def: "A cyclohexadienecarboxylate that has formula C7H7O4." [] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [UniProt:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=CC1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-UHFFFAOYSA-M" RELATED InChIKey [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 def: "The anion resulting from the removal of a proton from the carboxylic acid group of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid." [] synonym: "1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylate" RELATED [IUPAC:] synonym: "1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylate" RELATED [IUPAC:] synonym: "rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:17708 relationship: is_conjugate_base_of CHEBI:18340 [Term] id: CHEBI:60129 name: (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate def: "The (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate." [] synonym: "(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT [UniProt:] synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C[C@]1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-CAHLUQPWSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36465 relationship: is_enantiomer_of CHEBI:60131 relationship: is_conjugate_base_of CHEBI:37888 [Term] id: CHEBI:60131 name: (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate def: "The (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate." [] synonym: "(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C[C@@]1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-VDTYLAMSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36465 relationship: is_enantiomer_of CHEBI:60129 relationship: is_conjugate_base_of CHEBI:37889 [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:30901 alt_id: CHEBI:19072 def: "A naphthoate that has formula C11H7O2." [] 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=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNETULKMXZVUST-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905477 "Beilstein Registry Number" xref: Gmelin:332225 "Gmelin 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 def: "A naphthoate that has formula C11H7O2." [] synonym: "naphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-naphthoate(1-)" RELATED [ChEBI:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOBYKYZJUGYBDK-UHFFFAOYSA-M" RELATED InChIKey [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:36109 name: piperidinecarboxylate synonym: "piperidinecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:16187 name: 1-piperideine-2-carboxylate alt_id: CHEBI:12278 alt_id: CHEBI:18885 alt_id: CHEBI:11153 def: "A piperidinecarboxylate that has formula C6H8NO2." [] synonym: "3,4,5,6-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=NCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEJXSVNGWOSZPC-UHFFFAOYSA-M" RELATED InChIKey [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:30914 alt_id: CHEBI:26141 def: "A piperidinecarboxylate that has formula C6H10NO2." [] synonym: "piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36109 relationship: is_conjugate_base_of CHEBI:17964 [Term] id: CHEBI:18703 name: D-pipecolate def: "A pipecolate that has formula C6H10NO2." [] 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=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-RXMQYKEDSA-M" RELATED InChIKey [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 def: "A pipecolate that has formula C6H10NO2." [] synonym: "(2S)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-pipecolate" RELATED [ChEBI:] synonym: "L-Pipecolate" EXACT [KEGG COMPOUND:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-YFKPBYRVSA-M" RELATED InChIKey [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 anion synonym: "cyclitol carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:26490 name: quinate def: "A cyclitol carboxylate." [] 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 def: "A quinate that has formula C7H11O6." [] synonym: "1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-quinate" EXACT [IUBMB:] synonym: "Quinate" RELATED [KEGG COMPOUND:] synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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:] synonym: "InChIKey=AAWZDTNXLSGCEK-WYWMIBKRSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00296 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17521 is_a: CHEBI:26490 [Term] id: CHEBI:57644 name: chlorogenate alt_id: CHEBI:23144 def: "The conjugate base of chlorogenic acid; major species at pH 7.3." [] synonym: "(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorogenate anion" RELATED [ChEBI:] synonym: "C16H17O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6097142 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:29751 relationship: is_conjugate_base_of CHEBI:16112 [Term] id: CHEBI:36126 name: cyclohexenecarboxylate synonym: "cyclohexenecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:36128 name: cyclopropanecarboxylate def: "A monocarboxylic acid anion that has formula C4H5O2." [] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMGUBTXCNDTFJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:745858 "Gmelin Registry Number" xref: Beilstein:3537480 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:23500 [Term] id: CHEBI:30526 name: 1-aminocyclopropanecarboxylate alt_id: CHEBI:11251 alt_id: CHEBI:19026 def: "An alpha-amino-acid anion that has formula C4H6NO2." [] synonym: "1-aminocyclopropane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] synonym: "NC1(CC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5501203 "Beilstein Registry Number" xref: ChEBI:C01234 "KEGG COMPOUND" xref: ChEBI:c0352 "UM-BBD compID" relationship: has_functional_parent CHEBI:36128 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:18053 relationship: is_conjugate_base_of CHEBI:58360 [Term] id: CHEBI:18052 name: loganate alt_id: CHEBI:25067 alt_id: CHEBI:14524 def: "A monocarboxylic acid anion that has formula C16H23O10." [] 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: "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]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JNNGEAWILNVFFD-CDJYTOATSA-M" RELATED InChIKey [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 def: "A monocarboxylic acid anion that has formula C4H4NO3." [] synonym: "(2Z)-4-amino-4-oxobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=FSQQTNAZHBEJLS-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:29045 [Term] id: CHEBI:59911 name: N-formylmaleamate def: "The conjugate base of N-formylmaleamic acid arising from deprotonation of the carboxy group." [] synonym: "(Z)-4-formamido-4-oxobut-2-enoate" RELATED [ChEBI:] synonym: "N-formylmaleamate anion" RELATED [ChEBI:] synonym: "(2Z)-4-formamido-4-oxobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=O)NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HSKSAKBZUITULZ-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11657932 "Beilstein Registry Number" xref: SUBMITTER:18678916 "PubMed citation" is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:16146 relationship: is_conjugate_base_of CHEBI:59930 [Term] id: CHEBI:17573 name: glycyrrhetinate alt_id: CHEBI:14366 alt_id: CHEBI:24415 def: "A monocarboxylic acid anion that has formula C30H45O4." [] synonym: "Glycyrrhetinate" EXACT [KEGG COMPOUND:] synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MPDGHEJMBKOTSU-YKLVYJNSSA-M" RELATED InChIKey [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-pyrrolinecarboxylate synonym: "1-pyrrolinecarboxylates" RELATED [ChEBI:] 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:11295 alt_id: CHEBI:23602 alt_id: CHEBI:12279 alt_id: CHEBI:19093 def: "The anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid." [] synonym: "3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-pyrroline 2-carboxylate" RELATED [ChEBI:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=NCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6191120 "Beilstein Registry Number" xref: ChEBI:C03564 "KEGG COMPOUND" is_a: CHEBI:26457 relationship: is_conjugate_base_of CHEBI:36761 [Term] id: CHEBI:15893 name: 1-pyrroline-5-carboxylate alt_id: CHEBI:19095 alt_id: CHEBI:26458 alt_id: CHEBI:11689 alt_id: CHEBI:11297 alt_id: CHEBI:19873 def: "A 1-pyrrolinecarboxylate that has formula C5H6NO2." [] synonym: "3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-M" RELATED InChIKey [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:18727 alt_id: CHEBI:12409 def: "A 1-pyrroline-5-carboxylate that has formula C5H6NO2." [] synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C03912 "KEGG COMPOUND" is_a: CHEBI:15893 relationship: is_conjugate_base_of CHEBI:371 [Term] id: CHEBI:58509 name: 1-pyrroline-3-hydroxy-5-carboxylate def: "Conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid." [] synonym: "4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CC(N=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27391 is_a: CHEBI:26457 [Term] id: CHEBI:35680 name: abietate def: "An abietane diterpenoid that has formula C20H29O2." [] synonym: "abieta-7,13-dien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RSWGJHLUYNHPMX-ONCXSQPRSA-M" RELATED InChIKey [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 anion synonym: "bile acid anions" RELATED [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:35757 is_a: CHEBI:50160 [Term] id: CHEBI:36234 name: chenodeoxycholate alt_id: CHEBI:57884 alt_id: CHEBI:23093 alt_id: CHEBI:13960 def: "Conjugate base of chenodeoxycholic acid; major species at pH 7.3." [] synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "chenodeoxycholate(1-)" RELATED [ChEBI:] synonym: "chenodeoxycholate anion" RELATED [ChEBI:] synonym: "chenodeoxycholate" EXACT [UniProt:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-M" RELATED InChIKey [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:20216 alt_id: CHEBI:13978 alt_id: CHEBI:57748 alt_id: CHEBI:23168 alt_id: CHEBI:11895 def: "A bile acid anion that has formula C24H39O5." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholate" EXACT [UniProt:] synonym: "C24H39O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3915750 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16359 is_a: CHEBI:36235 [Term] id: CHEBI:29744 name: lithocholate alt_id: CHEBI:20237 alt_id: CHEBI:11905 alt_id: CHEBI:25066 def: "A bile acid anion that has formula C24H39O3." [] synonym: "3alpha-hydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O3" 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](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SMEROWZSTRWXGI-HVATVPOCSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:16325 [Term] id: CHEBI:11893 name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate def: "A 7-oxo steroid that has formula C24H37O5." [] 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@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RHCPKKNRWFXMAT-RRWYKFPJSA-M" RELATED InChIKey [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 alt_id: CHEBI:57725 def: "Conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3." [] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate" EXACT [UniProt:] synonym: "C24H37O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MIHNUBCEFJLAGN-DMMBONCOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16312 is_a: CHEBI:36235 [Term] id: CHEBI:11867 name: 3-oxo-5beta-cholanate def: "A bile acid anion that has formula C24H37O3." [] synonym: "3-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H37O3" 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)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KIQFUORWRVZTHT-OPTMKGCMSA-M" RELATED InChIKey [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:59453 alt_id: CHEBI:58663 alt_id: CHEBI:20211 alt_id: CHEBI:11900 synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-KRHHAYMPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:36240 [Term] id: CHEBI:58734 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate def: "Conjugate base of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid." [] synonym: "(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oate" RELATED [ChEBI:] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48043 is_a: CHEBI:36235 [Term] id: CHEBI:58750 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate def: "Conjugate base of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid." [] synonym: "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZYGDKGRKKBSN-RXDNHGQQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48467 is_a: CHEBI:36235 [Term] id: CHEBI:58875 name: hyodeoxycholate def: "Conjugate base of hyodeoxycholic acid." [] synonym: "(3alpha,5beta,6alpha)-3,6-dihydroxycholan-24-oate" RELATED [ChEBI:] synonym: "3alpha,6alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-SIBKNCMHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5619593 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:52023 is_a: CHEBI:36235 [Term] id: CHEBI:58876 name: murideoxycholate def: "Conjugate base of murideoxycholic acid." [] synonym: "(3alpha,5beta,6beta)-3,6-dihydroxycholan-24-oate" RELATED [ChEBI:] synonym: "murideoxycholate anion" RELATED [ChEBI:] synonym: "3alpha,6beta-dihydroxycholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-PLYQRAMGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52030 is_a: CHEBI:36235 [Term] id: CHEBI:37322 name: penta-2,4-dienoate def: "A monocarboxylic acid anion that has formula C5H5O2." [] 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=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVVLIIVFBKBMG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:35964 [Term] id: CHEBI:26452 name: pyrrolecarboxylate synonym: "pyrrolecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:26455 [Term] id: CHEBI:27660 name: pyrrole-2-carboxylate alt_id: CHEBI:45388 alt_id: CHEBI:26451 def: "A pyrrolecarboxylate that has formula C5H4NO2." [] 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=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-M" RELATED InChIKey [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 anion synonym: "pyrimidinecarboxylate anions" RELATED [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:39447 [Term] id: CHEBI:30839 name: orotate alt_id: CHEBI:25719 alt_id: CHEBI:14698 def: "A pyrimidinecarboxylate anion that has formula C5H3N2O4." [] synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3651747 "Beilstein Registry Number" xref: Beilstein:73-97-2 "CAS Registry Number" xref: Gmelin:464718 "Gmelin 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 def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid." [] 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=1S/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:] synonym: "InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30839 relationship: is_conjugate_base_of CHEBI:30865 is_a: CHEBI:35757 [Term] id: CHEBI:30864 name: (S)-dihydroorotate alt_id: CHEBI:11063 alt_id: CHEBI:18777 def: "A dihydroorotate that has formula C5H5N2O4." [] 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: "C5H5N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=UFIVEPVSAGBUSI-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1484350 "Gmelin Registry Number" is_a: CHEBI:30867 relationship: is_conjugate_base_of CHEBI:17025 [Term] id: CHEBI:58159 name: uracil-5-carboxylate def: "The conjugate base of uracil-5-carboxylic acid; major species at pH 7.3." [] synonym: "uracil-5-carboxylate anion" RELATED [ChEBI:] synonym: "uracil-5-carboxylate(1-)" RELATED [ChEBI:] synonym: "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXYAAVBXHKCJJB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17477 is_a: CHEBI:38316 [Term] id: CHEBI:15237 name: thiomorpholine-3-carboxylate def: "The conjugate base of thiomorpholine-3-carboxylic acid." [] synonym: "thiomorpholine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiomorpholine 3-carboxylate" RELATED [UniProt:] synonym: "C5H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36393 relationship: is_conjugate_base_of CHEBI:17195 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:58047 [Term] id: CHEBI:13862 name: asparagusate def: "A dithiolane that has formula C4H5O2S2." [] synonym: "1,2-dithiolane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-M" RELATED InChIKey [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:19411 alt_id: CHEBI:967 is_a: CHEBI:36683 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:18555 name: (3,5-dichlorophenyl)ureidoformate def: "An urea that has formula C9H7Cl2N2O3." [] synonym: "[(3,5-dichlorophenyl)carbamoyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(3,5-dichlorophenyl)carbamoyl]glycinate" RELATED [ChEBI:] synonym: "N-{[(3,5-dichlorophenyl)amino]carbonyl}glycinate" RELATED [ChEBI:] synonym: "(3,5-dichlorophenylurea)acetate" RELATED [UM-BBD:] synonym: "C9H7Cl2N2O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XWCIJFKZPJAVKD-UHFFFAOYSA-M" RELATED InChIKey [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 anion synonym: "imidazolyl carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:24780 is_a: CHEBI:35757 [Term] id: CHEBI:27247 name: urocanate def: "An imidazolyl carboxylic acid anion that has formula C6H5N2O2." [] 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=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An urocanate that has formula C6H5N2O2." [] synonym: "(2E)-3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(imidazol-4-yl)propenoate" RELATED [IUBMB:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-M" RELATED InChIKey [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 def: "An urocanate that has formula C6H5N2O2." [] 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=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5735281 "Beilstein Registry Number" is_a: CHEBI:27247 relationship: is_conjugate_base_of CHEBI:30818 [Term] id: CHEBI:58564 name: 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate def: "Trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid." [] synonym: "5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N3O9P" RELATED FORMULA [ChEBI:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t3-,5-,6-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFVULMDJZXYMSG-ZIYNGMLESA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28413 is_a: CHEBI:58945 is_a: CHEBI:38466 [Term] id: CHEBI:58565 name: 5-hydroxyimidazole-4-acetate def: "Conjugate base of 5-hydroxyimidazole-4-acetic acid." [] synonym: "(5-hydroxy-1H-imidazol-4-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1[nH]cnc1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=YHUKSLQXRSAEOH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28416 is_a: CHEBI:38466 [Term] id: CHEBI:38468 name: indol-3-yl carboxylic acid anion synonym: "indol-3-yl carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:24828 [Term] id: CHEBI:17640 name: 3-(indol-3-yl)pyruvate alt_id: CHEBI:11738 alt_id: CHEBI:14454 alt_id: CHEBI:11113 alt_id: CHEBI:24816 def: "An indol-3-yl carboxylic acid anion that has formula C11H8NO3." [] synonym: "3-(1H-indol-3-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "indole-3-pyruvate" RELATED [ChEBI:] synonym: "C11H8NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38468 relationship: is_conjugate_base_of CHEBI:29750 [Term] id: CHEBI:30854 name: indole-3-acetate alt_id: CHEBI:24801 alt_id: CHEBI:14447 alt_id: CHEBI:14452 def: "An indol-3-yl carboxylic acid anion that has formula C10H8NO2." [] synonym: "1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(indol-3-yl)ethanoate" RELATED [ChEBI:] synonym: "C10H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-M" RELATED InChIKey [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: indolecarboxylate synonym: "indolecarboxylates" RELATED [ChEBI:] is_a: CHEBI:24828 is_a: CHEBI:35757 [Term] id: CHEBI:16875 name: 5,6-dihydroxyindole-2-carboxylate alt_id: CHEBI:12081 def: "An indolecarboxylate that has formula C9H6NO4." [] synonym: "5,6-dihydroxy-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2cc([nH]c2cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An indolecarboxylate that has formula C9H4NO4." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-K" RELATED InChIKey [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: purinecarboxylate synonym: "purinecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:16806 name: xanthine-8-carboxylate alt_id: CHEBI:15319 alt_id: CHEBI:27318 def: "A purinecarboxylate that has formula C6H3N4O4." [] synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VRZJGNXBSRQZGM-UHFFFAOYSA-M" RELATED InChIKey [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: chromenemonocarboxylate synonym: "chromenemonocarboxylates" RELATED [ChEBI:] 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: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:59350 name: 2-hydroxychromene-2-carboxylate def: "Conjugate base of 2-hydroxy-2H-chromene-2-carboxylic acid." [] synonym: "2-hydroxychromene-2-carboxylate" EXACT [UniProt:] synonym: "2-hydroxy-2H-chromene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7O4" RELATED FORMULA [ChEBI:] synonym: "OC1(Oc2ccccc2C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGYIZQLNYONEFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38674 relationship: is_conjugate_base_of CHEBI:28992 [Term] id: CHEBI:38773 name: quinolinemonocarboxylate synonym: "quinolinemonocarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:26513 [Term] id: CHEBI:19775 name: quinaldate alt_id: CHEBI:241750 def: "The conjugate base of quinaldic acid; major species at pH 7.3." [] synonym: "quinaldate anion" RELATED [ChEBI:] synonym: "quinaldate(1-)" RELATED [ChEBI:] synonym: "quinoline-2-carboxylate" RELATED [ChEBI:] synonym: "quinaldate" EXACT [UniProt:] synonym: "C10H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905706 "Beilstein Registry Number" xref: Beilstein:329846 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18386 is_a: CHEBI:38773 [Term] id: CHEBI:58454 name: kynurenate alt_id: CHEBI:24991 def: "Conjugate base of kynurenic acid" [] synonym: "4-hydroxyquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(nc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18344 is_a: CHEBI:38773 [Term] id: CHEBI:59066 name: oxolinate def: "Conjugate base of oxolinic acid." [] synonym: "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10NO5" RELATED FORMULA [ChEBI:] synonym: "CCn1cc(C([O-])=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYGZCKSPAKDVKC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3563086 "Beilstein Registry Number" is_a: CHEBI:38773 relationship: is_conjugate_base_of CHEBI:138856 [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 def: "A pteroate that has formula C14H11N6O3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A pteroate that has formula C14H11N6O3." [] synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2ncc(CNc3ccc(cc3)C([O-])=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group." [] synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WBFYVDCHGVNRBH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C00921 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:4581 relationship: has_functional_parent CHEBI:38793 is_a: CHEBI:38796 [Term] id: CHEBI:23151 name: chlorophenoxyacetate ion is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:38846 [Term] id: CHEBI:28739 name: (4-chlorophenoxy)acetate alt_id: CHEBI:20341 def: "A chlorophenoxyacetate ion that has formula C8H6ClO3." [] synonym: "4-chlorophenoxyacetate" RELATED [UM-BBD:] synonym: "(4-chlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6ClO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SODPIMGUZLOIPE-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A chlorophenoxyacetate ion that has formula C8H4Cl3O3." [] synonym: "2,4,5-trichlorophenoxyacetate" RELATED [ChEBI:] synonym: "(2,4,5-trichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4Cl3O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMYMJHWAQXWPDB-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A chlorophenoxyacetate ion that has formula C8H5Cl2O3." [] synonym: "(2,4-dichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichlorophenoxyacetate" RELATED [ChEBI:] synonym: "2,4-D" RELATED [UM-BBD:] synonym: "C8H5Cl2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0288 "UM-BBD compID" xref: Beilstein:3614847 "Beilstein Registry Number" xref: Gmelin:330841 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28854 is_a: CHEBI:23151 [Term] id: CHEBI:38846 name: phenoxyacetate def: "A monocarboxylic acid anion that has formula C8H7O3." [] synonym: "phenoxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905583 "Beilstein Registry Number" xref: Gmelin:328350 "Gmelin Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:8075 [Term] id: CHEBI:15036 name: retinoate def: "A retinoid that has formula C20H27O2." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A retinoate that has formula C20H27O2." [] 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: "all-trans-Retinoate" EXACT [KEGG COMPOUND:] synonym: "all-trans-retinoate" EXACT [UniProt:] synonym: "Retinoate" RELATED [KEGG COMPOUND:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00777 "KEGG COMPOUND" is_a: CHEBI:15036 relationship: is_conjugate_base_of CHEBI:15367 [Term] id: CHEBI:47811 name: penamcarboxylate synonym: "penamcarboxylates" RELATED [ChEBI:] is_a: CHEBI:35992 is_a: CHEBI:35757 [Term] id: CHEBI:51356 name: penicillinate anion alt_id: CHEBI:58108 def: "Any anion formed by loss of a proton from the carboxy group of a penicillin." [] synonym: "penicillin anion" RELATED [ChEBI:] synonym: "penicillin anions" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:47811 [Term] id: CHEBI:51355 name: phenoxymethylpenicillin(1-) def: "A penicillinate anion that has formula C16H17N2O5S." [] synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3916461 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:27446 is_a: CHEBI:51356 [Term] id: CHEBI:51354 name: benzylpenicillin(1-) def: "A penicillinate anion that has formula C16H17N2O4S." [] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C16H17N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3915298 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18208 is_a: CHEBI:51356 [Term] id: CHEBI:50658 name: ampicillin(1-) def: "A penicillinate anion that has formula C16H18N3O4S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "ampicillinate" RELATED [ChEBI:] synonym: "C16H18N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28971 is_a: CHEBI:51356 [Term] id: CHEBI:51350 name: cloxacillin(1-) def: "A penicillinate anion that has formula C19H17ClN3O5S." [] synonym: "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQOLIRLGBULYKD-JKIFEVAISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5406065 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49566 is_a: CHEBI:51356 [Term] id: CHEBI:51699 name: apalcillin(1-) def: "A penicillinate anion that has formula C25H22N5O6S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22N5O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/p-1/t15-,17-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMQVYNAURODYCQ-SLFBBCNNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:51691 [Term] id: CHEBI:51762 name: azidocillin(1-) def: "A penicillinate anion that has formula C16H16N5O4S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N5O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODFHGIPNGIAMDK-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:51758 [Term] id: CHEBI:51256 name: amoxicillin(1-) def: "A penicillinate anion that has formula C16H18N3O5S." [] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C16H18N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6077298 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:2676 is_a: CHEBI:51356 [Term] id: CHEBI:51811 name: ticarcillin(2-) def: "A penicillinate anion that has formula C15H14N2O6S2." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14N2O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5780670 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:9587 is_a: CHEBI:51356 [Term] id: CHEBI:51863 name: azlocillin(1-) def: "A penicillinate anion that has formula C20H22N5O6S." [] synonym: "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C20H22N5O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5683653 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:2956 [Term] id: CHEBI:51897 name: carbenicillin(2-) def: "A penicillinate anion that has formula C17H16N2O6S." [] synonym: "(2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-2/t9?,10-,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5394984 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:3393 [Term] id: CHEBI:51906 name: carfecillin(1-) def: "A penicillinate anion that has formula C23H21N2O6S." [] synonym: "2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C23H21N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-1/t15?,16-,17+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZDASSHFKWDBBU-KVMCETHSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5406126 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:3414 [Term] id: CHEBI:51918 name: nafcillin(1-) def: "A penicillinate anion that has formula C21H21N2O5S." [] synonym: "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4279301 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:7447 [Term] id: CHEBI:52016 name: carindacillin(1-) def: "A penicillinate anion that has formula C26H25N2O6S." [] synonym: "6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:] synonym: "(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C26H25N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/p-1/t18?,19-,20+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIRBAUWICKGBFE-MNRDOXJOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5406318 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:52015 [Term] id: CHEBI:52017 name: dicloxacillin(1-) def: "A penicillinate anion that has formula C19H16Cl2N3O5S." [] synonym: "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C19H16Cl2N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4773354 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:4511 [Term] id: CHEBI:52037 name: flucloxacillin(1-) def: "A penicillinate anion that has formula C19H16ClFN3O5S." [] synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C19H16ClFN3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5397371 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:5098 [Term] id: CHEBI:52059 name: hetacillin(1-) def: "A penicillinate anion that has formula C19H22N3O4S." [] synonym: "(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" RELATED [ChEBI:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXVUYOAEDJXBPY-NFFDBFGFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5405766 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:5683 [Term] id: CHEBI:52062 name: metampicillin(1-) def: "A penicillinate anion that has formula C17H18N3O4S." [] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate" RELATED [ChEBI:] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C17H18N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/p-1/t10-,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZECHKJQHUVANE-MCYUEQNJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:52060 [Term] id: CHEBI:52064 name: methicillin(1-) def: "A penicillinate anion that has formula C17H19N2O6S." [] synonym: "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2,6-dimethoxybenzamido)penicillanate" RELATED [ChEBI:] synonym: "C17H19N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4770226 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:6827 [Term] id: CHEBI:52066 name: mezlocillin(1-) def: "A penicillinate anion that has formula C21H24N5O8S2." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" RELATED [ChEBI:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N5O8S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPBATNHYBCGSSN-VWPFQQQWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6049324 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:6919 [Term] id: CHEBI:52132 name: oxacillin(1-) def: "A penicillinate anion that has formula C19H18N3O5S." [] synonym: "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" RELATED [ChEBI:] synonym: "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t13-,14+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4278284 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:7809 [Term] id: CHEBI:52428 name: phenethicillin(1-) def: "A penicillinate anion that has formula C17H19N2O5S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "pheneticillin(1-)" RELATED [ChEBI:] synonym: "C17H19N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NONJJLVGHLVQQM-JHXYUMNGSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5405596 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:52427 [Term] id: CHEBI:52433 name: piperacillin(1-) def: "A penicillinate anion that has formula C23H26N5O7S." [] synonym: "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26N5O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-1/t13-,14-,15+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5369991 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:8232 [Term] id: CHEBI:52435 name: propicillin(1-) def: "A penicillinate anion that has formula C18H21N2O5S." [] synonym: "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C18H21N2O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11?,12-,13+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOCWPKXKMNXINF-XQERAMJGSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5405732 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:52429 [Term] id: CHEBI:52436 name: sulbenicillin(2-) def: "A penicillinate anion that has formula C16H16N2O7S2." [] synonym: "6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "C16H16N2O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-2/t9-,10?,11+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JETQIUPBHQNHNZ-OAYJICASSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5396701 "Beilstein Registry Number" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:9322 [Term] id: CHEBI:58399 name: isopenicillin N(1-) def: "Conjugate base of isopenicillin N." [] synonym: "6beta-[(5S)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-{[(5S)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "isopenicillin N anion" RELATED [ChEBI:] synonym: "C14H20N3O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-,8+,9-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-GTQWGBSQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18165 is_a: CHEBI:51356 [Term] id: CHEBI:58408 name: penicillin N(1-) def: "Conjugate base of penicillin N." [] synonym: "6beta-[(5R)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R,6R)-6-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "penicillin N anion" RELATED [ChEBI:] synonym: "C14H20N3O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-,8-,9+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-GPUHXXMPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:18203 [Term] id: CHEBI:30938 name: 6-aminopenicillanate alt_id: CHEBI:20704 alt_id: CHEBI:12207 def: "A penicillinate anion that has formula C8H11N2O3S." [] 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: "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=1S/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:] synonym: "InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:604420 "Gmelin Registry Number" xref: ChEBI:C02954 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:57869 is_a: CHEBI:51356 relationship: is_conjugate_acid_of CHEBI:16705 [Term] id: CHEBI:60541 name: benzylpenicillenate def: "The conjugate base of benzylpenicillenic acid." [] synonym: "penicillenate" RELATED [ChEBI:] synonym: "N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-{[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate" RELATED [IUPAC:] synonym: "N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine anion" RELATED [IUPAC:] synonym: "benzylpenicillenic acid anion" RELATED [ChEBI:] synonym: "C16H17N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGIWOHWWPXKJMS-ZDUSSCGKSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:14483916 "PubMed citation" is_a: CHEBI:51356 relationship: is_conjugate_base_of CHEBI:60209 [Term] id: CHEBI:60560 name: S-benzylpenicillenate group def: "The radical group formally derived from benzylpenicillenate by homolysis of the S-H bond and loss of the hydrogen radical thereby formed." [] synonym: "S-penicillenate group" RELATED [ChEBI:] synonym: "C17H19N2O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:14483916 "PubMed citation" is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:60541 [Term] id: CHEBI:59005 name: 6-formamidopenicillanate def: "The conjugate base of 6-formamidopenicillanic acid." [] synonym: "(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6-formamido-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/p-1/t4-,5+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDQGTDMBVJCTBN-JCGDXUMPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:47811 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:59004 [Term] id: CHEBI:47869 name: thioglycolate(2-) def: "A monocarboxylic acid anion that has formula C2H2O2S." [] 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=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:324389 "Gmelin Registry Number" xref: ChemIDplus:16561-17-4 "CAS 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-) def: "The conjugate base of diclofenac." [] synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3560933 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:47381 [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-) def: "An alkyl sulfide that has formula C35H35ClNO3S." [] 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](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7612011 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:50730 is_a: CHEBI:22327 is_a: CHEBI:26513 [Term] id: CHEBI:51057 name: 3-phenylpropionate alt_id: CHEBI:20186 alt_id: CHEBI:20187 def: "A monocarboxylic acid anion that has formula C9H9O2." [] synonym: "3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl propionate" RELATED [UM-BBD:] synonym: "C9H9O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0422 "UM-BBD compID" xref: Gmelin:328656 "Gmelin Registry Number" xref: Beilstein:4670367 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:28631 [Term] id: CHEBI:52904 name: rose bengal(2-) def: "The anionic form of a fluorescent dye derived from a polyhalogenated fluorescin." [] synonym: "rose bengal dianion" RELATED [ChEBI:] synonym: "rose bengal anion" RELATED [ChEBI:] synonym: "2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H2Cl4I4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VDNLFJGJEQUWRB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1445395 "Beilstein Registry Number" is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:42492 [Term] id: CHEBI:52960 name: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate def: "The conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position." [] synonym: "3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(O)C(C(C)C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFUPBIBIDVFELV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_base_of CHEBI:52978 [Term] id: CHEBI:53794 name: (4-hydroxy-3-nitrophenyl)acetate def: "The conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid." [] synonym: "C8H6NO5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:546274 [Term] id: CHEBI:53799 name: (4-hydroxy-5-iodo-3-nitrophenyl)acetate def: "An acetate derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2." [] synonym: "nitrohydroxyiodophenylacetate" RELATED [ChEBI:] synonym: "(4-hydroxy-3-iodo-5-nitrophenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5INO5" RELATED FORMULA [ChEBI:] synonym: "Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPWFDZXSCIFGNO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:53798 [Term] id: CHEBI:55331 name: 16-feruloyloxypalmitate synonym: "COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=DCZDUZNVOVFUCD-HTXNQAPBSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:55330 [Term] id: CHEBI:55448 name: 2-[1-(\{5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl\}oxy)-2-oxoethoxy]-3-oxopropanoate def: "A compound comprising a 2-(5-hydroxy-4-oxo-4H-chromen-3-yl)phenyl sulfate core with a 9-1-(1-carboxy-2-oxoethoxy)-2-oxoethanolate substituent; a product of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid oxidation." [] synonym: "NaIO4-treated PjCHO" RELATED [ChEBI:] synonym: "sodium periodate-treated PjCHO" RELATED [ChEBI:] synonym: "2-[1-({5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl}oxy)-2-oxoethoxy]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12O13S" RELATED FORMULA [ChEBI:] synonym: "Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H14O13S/c21-7-15(20(25)26)32-16(8-22)31-14-6-5-13-17(19(14)24)18(23)11(9-30-13)10-3-1-2-4-12(10)33-34(27,28)29/h1-9,15-16,24H,(H,25,26)(H,27,28,29)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHOWFGWAUBWXGR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:35757 [Term] id: CHEBI:55492 name: carumonam(1-) def: "The anion formed by deprotonating carumonam at the carboxyl proton." [] synonym: "carumonam anion" RELATED [ChEBI:] synonym: "({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13N6O10S2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-1/b17-7-/t5-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMOJFJSJSIGLV-JNHMLNOCSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:55486 [Term] id: CHEBI:55494 name: cefuzonam(1-) def: "The anion formed by deprotonating cefuzonam at the carboxyl oxygen." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cefuzonam anion" RELATED [ChEBI:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14N7O5S4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/b21-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXHKZHZLDMQGFF-ZSDSSEDPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:55488 [Term] id: CHEBI:55498 name: ceftizoxime(1-) def: "The carboxylate anion of ceftizoxime." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N5O5S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNULBSISHYWZJU-LLKWHZGFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8449783 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:553473 [Term] id: CHEBI:55509 name: cefmenoxime(1-) def: "The anion of cefmenoxime." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N9O5S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/p-1/b21-8-/t9-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJJDBAOLQAWBMH-YCRCPZNHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:55490 [Term] id: CHEBI:487869 name: clavulanate def: "The conjugate base of clavulanic acid." [] synonym: "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "clavulanic acid anion" RELATED [ChEBI:] synonym: "(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylate" RELATED [ChEMBL:] synonym: "C8H8NO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\\C(O2)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b4-1-/t6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZZVJAQRINQKSD-PBFISZAISA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:487869 "ChEMBL COMPOUND" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:48947 [Term] id: CHEBI:58993 name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoate def: "The conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid." [] synonym: "5-(2,3-dimethoxy-4-methylphenyl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)ccc(CCCCC([O-])=O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLBWHJKXNZPCGO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:58992 [Term] id: CHEBI:58989 name: 3,4,5-trimethoxybenzoate def: "The conjugate base of 3,4,5-trimethoxybenzoic acid." [] synonym: "C10H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJSOFNCYXJUNBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3677002 "Beilstein Registry Number" is_a: CHEBI:51683 relationship: is_conjugate_base_of CHEBI:454991 is_a: CHEBI:35757 [Term] id: CHEBI:59003 name: alpha-sulfophenylacetate def: "The conjugate base of alpha-sulfophenylacetic acid." [] synonym: "Alpha sulfophenyl acetate" RELATED [ChEBI:] synonym: "phenyl(sulfo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O5S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)C(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=USNMCXDGQQVYSW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6166603 "PubMed citation" is_a: CHEBI:35757 is_a: CHEBI:33551 relationship: is_conjugate_base_of CHEBI:225282 [Term] id: CHEBI:58406 name: 4-amino-4-deoxychorismate(1-) def: "Conjugate base of 4-amino-4-deoxychorismic acid." [] synonym: "(3R,4R)-4-ammonio-3-[(1-carboxylatovinyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-1/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUJHGOLFKDBSU-HTQZYQBOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18198 is_a: CHEBI:35757 [Term] id: CHEBI:58425 name: 5-oxo-4,5-dihydro-2-furylacetate def: "Conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid." [] synonym: "(5-oxo-4,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEHSARSWGDCEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6197268 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18267 [Term] id: CHEBI:58422 name: (2S,3S,4S,5R,6R)-6-\{[(2R,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfonatooxy)oxan-4-yl]oxy\}-4,5-dihydroxy-3-methyloxane-2-carboxylate def: "Conjugate base of chondroitin 4'-sulfate." [] synonym: "C16H25NO14S" RELATED FORMULA [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:18250 is_a: CHEBI:35757 [Term] id: CHEBI:58440 name: quinoline-4-carboxylate def: "Conjugate base of quinoline-4-carboxylic acid" [] synonym: "quinoline-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMSRUREDGBWKT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3905939 "Beilstein Registry Number" xref: Gmelin:408549 "Gmelin Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18311 [Term] id: CHEBI:58465 name: dermatan sulfate(2-) def: "Conjugate base of dermatan sulfate." [] synonym: "C16H25NO14S" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18376 is_a: CHEBI:35757 is_a: CHEBI:58958 [Term] id: CHEBI:58480 name: N-[(R)-pantothenoyl]-L-cysteinate def: "Conjugate base of N-[(R)-pantothenoyl]-L-cysteine." [] synonym: "N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N2O6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6584591 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18416 [Term] id: CHEBI:58517 name: 3,4-dehydrothiomorpholine-3-carboxylate def: "Conjugate base of 3,4-dehydrothiomorpholine-3-carboxylic acid." [] synonym: "5,6-dihydro-2H-1,4-thiazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=NCCSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXJCQXGAHSUJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27626 is_a: CHEBI:35757 [Term] id: CHEBI:59125 name: fosinopril(1-) def: "The anion formed by deprotonating fosinopril at the carboxyl proton." [] synonym: "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-prolinate" RELATED [ChEBI:] synonym: "(2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H45NO7P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30?,39?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6835932 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:5163 [Term] id: CHEBI:59139 name: gibberellin carboxylic acid anion def: "Conjugate base of a gibberellin monocarboxylic acid." [] synonym: "gibberellin monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_acid_of CHEBI:38305 [Term] id: CHEBI:58524 name: gibberellin A1(1-) alt_id: CHEBI:59506 def: "Conjugate base of gibberellin A1." [] 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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLJLRLWOEMWYQK-OBDJNFEBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27717 is_a: CHEBI:59139 [Term] id: CHEBI:58526 name: gibberellin A20(1-) alt_id: CHEBI:59510 def: "Conjugate base of gibberellin A20." [] 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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)CCC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXFPYCSNYOFUCH-KQBHUUJHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27742 is_a: CHEBI:59139 [Term] id: CHEBI:58554 name: gibberellin A44(1-) alt_id: CHEBI:59509 def: "Conjugate base of gibberellin A44." [] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] 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-carboxylate" 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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H25O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSBJAONOPKRVRR-YTJHIPEWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28211 is_a: CHEBI:59139 [Term] id: CHEBI:58587 name: gibberellin A19(2-) alt_id: CHEBI:59508 def: "Dicarboxylate anion of gibberellin A19." [] 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-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNCQCPQAMDQEBY-YTJHIPEWSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28731 is_a: CHEBI:59139 [Term] id: CHEBI:58590 name: gibberellin A3(1-) def: "Carboxylate anion of gibberellin A3." [] 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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXORZMNAPKEEDV-OBDJNFEBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28833 is_a: CHEBI:59139 [Term] id: CHEBI:58594 name: gibberellin A8(1-) alt_id: CHEBI:59507 def: "Conjugate base of gibberellin A8." [] 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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "gibberellin A8" RELATED [UniProt:] synonym: "C19H23O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRRJZYYGOOHRC-UQJCXHNCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28861 is_a: CHEBI:59139 [Term] id: CHEBI:58627 name: gibberellin A12(2-) def: "Dicarboxylate anion of gibberellin A12." [] 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-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJFQJDAESQJXTG-UFUZVNNQSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:30088 is_a: CHEBI:59139 [Term] id: CHEBI:57432 name: gibberellin A12 aldehyde(1-) def: "Conjugate base of gibberellin A12 aldehyde." [] 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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate" RELATED [ChEBI:] synonym: "C20H27O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTUNYRXJKLWPY-LLCOKINKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15610 is_a: CHEBI:59139 [Term] id: CHEBI:59791 name: gibberellin A3 O-beta-D-glucoside(1-) def: "Conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group" [] synonym: "(1R,2R,5S,8S,9S,10R,12S)-12-(beta-D-glucopyranosyloxy)-5-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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-(beta-D-glucopyranosyloxy)-2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H31O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUTOEZVIPGBMEA-HRHVLVCKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52076 is_a: CHEBI:59139 [Term] id: CHEBI:58596 name: coenzyme B(3-) def: "Trianion of coenzyme B." [] synonym: "(2S,3R)-3-(phosphonatooxy)-2-[(7-sulfanylheptanoyl)amino]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO7PS" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJSVEVEEGOEBZ-SCZZXKLOSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:28890 [Term] id: CHEBI:58610 name: nocardicin E(1-) def: "Conjugate base of nocardicin E." [] synonym: "(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16N3O7" RELATED FORMULA [ChEBI:] synonym: "O\\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b21-15-/t14-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMMOYDKOFASOBV-HKHZIIAMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29091 is_a: CHEBI:35757 [Term] id: CHEBI:58613 name: 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-) def: "Trianion of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate." [] synonym: "1-[(2-carboxylatophenyl)amino]-1-deoxy-5-O-phosphonato-D-ribulose" RELATED [ChEBI:] synonym: "1-(2-carboxylatophenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QKMBYNRMPRKVTO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:29112 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:58621 name: dehydroabietate def: "Conjugate base of dehydroabietic acid." [] synonym: "abieta-8,11,13-trien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H28O2/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/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFWKVWVWBFBAOV-MISYRCLQSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8351200 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:29571 is_a: CHEBI:35757 [Term] id: CHEBI:57255 name: 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide alt_id: CHEBI:58508 def: "Conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid." [] synonym: "3-(4-oxo-4,5-dihydro-1H-imidazol-5-id-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-imidazolone-5-propanoate" RELATED [UniProt:] synonym: "C6H6N2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[c-]1[nH]cnc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)/q-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYNHYKDPSRPBNZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11041 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:27384 [Term] id: CHEBI:57263 name: 4-carboxylatomethylenebut-2-en-4-olide def: "Conjugate base of 4-carboxymethylenebut-2-en-4-olide." [] synonym: "(5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([O-])=O)=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11972 is_a: CHEBI:35757 [Term] id: CHEBI:57274 name: 3,5-dibromo-4-oxidobenzoate(2-) def: "Dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions." [] synonym: "3,5-dibromo-4-oxidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H2Br2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(Br)c([O-])c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWAJJWKNLWZGJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:1395 is_a: CHEBI:35757 is_a: CHEBI:50525 [Term] id: CHEBI:57277 name: 3-(3-hydroxyphenyl)propanoate def: "Conjugate base of 3-(3-hydroxyphenyl)propanoic acid." [] synonym: "3-(3-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(CCC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:1427 is_a: CHEBI:35757 [Term] id: CHEBI:57297 name: ent-kaur-16-en-19-oate def: "Conjugate base of ent-kaur-16-en-19-oic acid." [] synonym: "ent-kaur-16-en-19-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t14?,15-,16-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIKHGUQULKYIGE-MHHCCDILSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7141541 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15417 [Term] id: CHEBI:57298 name: ent-7alpha-hydroxykaur-16-en-19-oate def: "Conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid." [] synonym: "ent-7alpha-hydroxykaur-16-en-19-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](O)[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t13?,14-,15-,16-,18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMLXVEXJZSTMBV-OHTROTHOSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15419 [Term] id: CHEBI:57317 name: (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-) def: "Pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "(S)-malyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H35N7O20P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJQWLHMLMCDAEL-ZTGLTYRUSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15454 is_a: CHEBI:58946 is_a: CHEBI:35757 [Term] id: CHEBI:59175 name: bromfenac(1-) def: "The anion formed by deprotonating bromfenac at the carboxyl proton." [] synonym: "2-amino-3-(4-bromobenzoyl)benzeneacetate" RELATED [ChEBI:] synonym: "[2-amino-3-(4-bromobenzoyl)phenyl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11BrNO3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBPLOVFIXSTCRZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5977197 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:240107 is_a: CHEBI:37141 is_a: CHEBI:22726 [Term] id: CHEBI:58638 name: 4'''-demalonylsalvianin(1-) def: "Conjugate base of 4'''-demalonylsalvianin." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H37O21" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWGACSBPJIKSNP-KMKFZPLVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:31121 is_a: CHEBI:35757 [Term] id: CHEBI:58639 name: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate def: "Conjugate base of 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-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N4O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC1=NC(=O)NC1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7820454 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:31132 is_a: CHEBI:35757 [Term] id: CHEBI:58667 name: (R)-1-pyrroline-5-carboxylate def: "Conjugate base of (R)-1-pyrroline-5-carboxylic acid." [] synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36750 is_a: CHEBI:35757 [Term] id: CHEBI:58702 name: phosphonatoenolpyruvate def: "Trianion of phosphoenolpyruvic acid arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "2-(phosphonoatooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoenolpyruvate" RELATED [UniProt:] synonym: "C3H2O6P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=C)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:486447 "Gmelin Registry Number" xref: Beilstein:3951723 "Beilstein Registry Number" is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:44897 is_a: CHEBI:35757 [Term] id: CHEBI:59205 name: carboprost(1-) def: "The anion formed by deprotonating carboprost at the carboxyl proton." [] synonym: "(15S)-15-methyl-PGF2alpha anion" RELATED [ChEBI:] synonym: "(15S)-15-methyl-PGF2alpha(1-)" RELATED [ChEBI:] synonym: "15(S)-15-methylprostaglandin F2alpha(1-)" RELATED [ChEBI:] synonym: "(15S)-15-methylprostaglandin F2alpha(1-)" RELATED [ChEBI:] synonym: "15(S)-15-methyl-PGF2alpha(1-)" RELATED [ChEBI:] synonym: "15(S)-15-methyl-PGF2alpha anion" RELATED [ChEBI:] synonym: "15(S)-15-methylprostaglandin F2alpha anion" RELATED [ChEBI:] synonym: "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "(15S)-15-methylprostaglandin F2alpha anion" RELATED [ChEBI:] synonym: "C21H35O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@](C)(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=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLJKPYFALUEJCK-WJDSMEDOSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:3403 [Term] id: CHEBI:3404 name: carboprost tromethamine def: "The tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy." [] synonym: "(15S)-15-methyl-PGF2alpha tromethamine salt" RELATED [ChemIDplus:] synonym: "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate" RELATED [IUPAC:] synonym: "carboprost trometamol" RELATED [ChEBI:] synonym: "15(S)-15-methyl-PGF2alpha tromethamine salt" RELATED [ChemIDplus:] synonym: "15(S)-15-methylprostaglandin F2alpha tromethamine" RELATED [ChemIDplus:] synonym: "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid - 2-amino-2-(hydroxymethyl)propane-1,3-diol (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(15S)-15-methylprostaglandin F2alpha tromethamine" RELATED [ChemIDplus:] synonym: "C25H47NO8" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)(CO)CO.CCCCC[C@](C)(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=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMMADZJLZAPZAW-OVXHCKHTSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00429 "DrugBank" xref: KEGG DRUG:D00682 "KEGG DRUG" xref: ChemIDplus:58551-69-2 "CAS Registry Number" is_a: CHEBI:46850 relationship: has_part CHEBI:59205 relationship: has_part CHEBI:46097 relationship: has_role CHEBI:36063 relationship: has_role CHEBI:50691 [Term] id: CHEBI:58715 name: calcitroate def: "Conjugate base of calcitroic acid." [] synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H33O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLYZRMZFUWLOZ-ZTIKAOTBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47828 is_a: CHEBI:35757 [Term] id: CHEBI:58737 name: (R)-2-O-sulfonatolactate(2-) def: "Dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions." [] synonym: "(2R)-2-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-UWTATZPHSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48290 is_a: CHEBI:35757 is_a: CHEBI:58958 [Term] id: CHEBI:58738 name: (R)-3-sulfolactate def: "Dianion of (R)-3-sulfolactic acid arising from deprotonation of carboxylic and sulfonic acid functions." [] synonym: "(2R)-2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:20150239 "PubMed citation" relationship: is_conjugate_base_of CHEBI:48291 is_a: CHEBI:35757 is_a: CHEBI:33554 [Term] id: CHEBI:58744 name: 3-(3,4-dihydroxyphenyl)propanoate def: "Conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid." [] synonym: "3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CCC([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48400 is_a: CHEBI:35757 [Term] id: CHEBI:58659 name: 8(R)-HPODE(1-) def: "Conjugate base of 8(R)-HPODE." [] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b7-6-,14-11-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:34485 is_a: CHEBI:35757 [Term] id: CHEBI:58757 name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate def: "Conjugate base of (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid." [] synonym: "(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYQGVDXDXBAABN-FQSPHKRJSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48905 is_a: CHEBI:35757 [Term] id: CHEBI:58780 name: 2,6-dihydroxynicotinate def: "Conjugate base of 2,6-dihydroxynicotinic acid." [] synonym: "2,6-dihydroxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(C([O-])=O)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZQNUHGOYVJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4425915 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49087 is_a: CHEBI:35757 [Term] id: CHEBI:59527 name: naproxen(1-) def: "The anion formed from naproxen by loss of a proton from the carboxy group." [] synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4461309 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:7476 [Term] id: CHEBI:59590 name: clorazepic acid anion def: "The anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid." [] synonym: "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "clorazepate" RELATED [ChEBI:] synonym: "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate" RELATED [ChEBI:] synonym: "C16H10ClN2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8125954 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:3761 [Term] id: CHEBI:57421 name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate def: "Conjugate base of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid." [] synonym: "(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b12-7+,13-11+/t14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZRJNVJQSPMQTQ-XKLQKUTNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15580 is_a: CHEBI:35757 [Term] id: CHEBI:58824 name: sulfonatoacetate def: "Dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups." [] synonym: "sulfonatoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfonatoacetate" RELATED [ChEBI:] synonym: "C2H2O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGGIJOLULBJGTQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3905009 "Beilstein Registry Number" xref: Gmelin:326302 "Gmelin Registry Number" is_a: CHEBI:35757 is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:50519 [Term] id: CHEBI:58878 name: 2-oxo-1,2-dihydroquinoline-4-carboxylate def: "Conjugate base of 2-oxo-1,2-dihydroquinoline-4-carboxylic acid." [] synonym: "2-oxo-1,2-dihydroquinoline-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSHNFBQNVGXJX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52045 is_a: CHEBI:35757 [Term] id: CHEBI:57444 name: 12(S)-HPETE(1-) def: "Conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function." [] synonym: "12(S)-HPETE anion" RELATED [ChEBI:] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15626 is_a: CHEBI:35757 [Term] id: CHEBI:57445 name: thromboxane A2(1-) def: "Conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function." [] synonym: "thromboxane A2 anion" RELATED [ChEBI:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15627 is_a: CHEBI:35757 [Term] id: CHEBI:59720 name: HPETE anion def: "An anion arising from deprotonation of the carboxylic acid function of any mono-hydroperoxy (e)icosatetraenoic acid (HPETE)" [] synonym: "HPETE anions" RELATED [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:24644 [Term] id: CHEBI:57447 name: 8(R)-HPETE(1-) def: "Conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function." [] synonym: "8(R)-HPETE anion" RELATED [ChEBI:] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQUFCXFFOZDXLA-GTYUHVKWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15629 is_a: CHEBI:59720 [Term] id: CHEBI:57446 name: 15(S)-HPETE(1-) def: "Conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function." [] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "15(S)-HPETE anion" RELATED [ChEBI:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15628 is_a: CHEBI:59720 [Term] id: CHEBI:57450 name: 5(S)-HPETE(1-) def: "Conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function." [] synonym: "5(S)-HPETE anion" RELATED [ChEBI:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59720 relationship: is_conjugate_base_of CHEBI:15632 [Term] id: CHEBI:57463 name: leukotriene A4(1-) def: "Conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid function." [] synonym: "leukotriene A4 anion" RELATED [ChEBI:] synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPQIRYSPUYQHK-WAQVJNLQSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15651 is_a: CHEBI:35757 [Term] id: CHEBI:57465 name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate alt_id: CHEBI:18617 def: "A a monocarboxylic acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function." [] synonym: "(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate anion" RELATED [ChEBI:] synonym: "(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate(1-)" RELATED [ChEBI:] synonym: "C18H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b11-8-,17-14-/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVKKBAQVWQQHP-ALADIWIOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15654 is_a: CHEBI:35757 [Term] id: CHEBI:57466 name: 13(S)-HPODE(1-) def: "Conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function." [] synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "13(S)-HPODE anion" RELATED [ChEBI:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b9-7-,15-12+/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10594821 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15655 is_a: CHEBI:35757 [Term] id: CHEBI:57467 name: (11S)-11-hydroperoxylinoleate def: "Conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function." [] synonym: "(11S)-11-hydroperoxylinoleate anion" RELATED [ChEBI:] synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b14-11-,15-12-/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLWDMWAXENHPLY-PDBSFCERSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15657 is_a: CHEBI:35757 [Term] id: CHEBI:57487 name: pyruvate oxime def: "Conjugate base of pyruvic oxime." [] synonym: "2-(hydroxyimino)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVGBKLTYYAYYGY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1857618 "Beilstein Registry Number" xref: Gmelin:324676 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:15730 is_a: CHEBI:35757 [Term] id: CHEBI:57488 name: hydrogen phosphonatoacetate(2-) def: "Dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate." [] synonym: "(hydroxyphosphinato)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O5P" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4800894 "Beilstein Registry Number" xref: Gmelin:2690309 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:15732 is_a: CHEBI:35757 [Term] id: CHEBI:57490 name: N-carbamoylsarcosinate def: "Conjugate base of N-carbamoylsarcosine." [] synonym: "2-[carbamoyl(methyl)amino]acetate" RELATED [ChEBI:] synonym: "[carbamoyl(methyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "CN(CC([O-])=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SREKYKXYSQMOIB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15737 [Term] id: CHEBI:59731 name: amidotrizoic acid anion def: "The anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid." [] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "amidotrizoic acid(1-)" RELATED [ChEBI:] synonym: "amidotrizoate" RELATED [ChEBI:] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid anion" RELATED [ChEBI:] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid anion" RELATED [ChEBI:] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid(1-)" RELATED [ChEBI:] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid(1-)" RELATED [ChEBI:] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoate" RELATED [ChEBI:] synonym: "C11H8I3N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4005652 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:53691 relationship: has_role CHEBI:48425 [Term] id: CHEBI:31812 name: meglumine amidotrizoate def: "The N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced." [] synonym: "1-deoxy-1-(methylamino)-D-glucitol 3,5-diacetamido-2,4,6-triiodobenzoate" RELATED [ChemIDplus:] synonym: "N-methylglucamine 3,5-diacetamido-2,4,6-tri-iodobenzoate" RELATED [ChEBI:] synonym: "urografic acid methylglucamine salt" RELATED [ChEBI:] synonym: "1-deoxy-1-(methylammonio)-D-glucitol 3,5-bis(acetylamino)-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "diatrizoate meglumine" RELATED [ChemIDplus:] synonym: "1-deoxy-1-(methylamino)-D-glucitol 3,5-bis(acetylamino)-2,4,6-triiodobenzoate" RELATED [ChEBI:] synonym: "meglumine diatrizoate" RELATED [ChemIDplus:] synonym: "amidotrizoate meglumine" RELATED [ChemIDplus:] synonym: "methylglucamine diatrizoate" RELATED [ChemIDplus:] synonym: "diatrizoate methylglucamine" RELATED [ChemIDplus:] synonym: "C18H26I3N3O9" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIKKOBKEXMRYFQ-WZTVWXICSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00271 "DrugBank" xref: Beilstein:4120465 "Beilstein Registry Number" xref: KEGG DRUG:131-49-7 "CAS Registry Number" xref: ChemIDplus:131-49-7 "CAS Registry Number" xref: KEGG DRUG:D02015 "KEGG DRUG" is_a: CHEBI:35757 relationship: has_part CHEBI:59731 relationship: has_part CHEBI:59732 relationship: has_role CHEBI:37338 [Term] id: CHEBI:58911 name: delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-) def: "Anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups." [] synonym: "delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside anion" RELATED [ChEBI:] synonym: "7-hydroxy-5-oxido-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21O15" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-1/t16-,20-,21+,22-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNFHDAUGLIPVPU-XQKZCQIMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55334 is_a: CHEBI:35757 [Term] id: CHEBI:58912 name: ternatin C5(2-) def: "Dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups." [] synonym: "2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dioxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ternatin C5 dianion" RELATED [ChEBI:] synonym: "C36H40O25" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([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=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWWJFYJOBVFTF-KTEHMMPASA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55335 is_a: CHEBI:35757 [Term] id: CHEBI:58913 name: delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-) def: "Anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups." [] synonym: "2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-7-hydroxy-5-oxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside anion" RELATED [ChEBI:] synonym: "C30H31O20" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([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=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHLZPXCREROAPG-YEQKKNNOSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55336 is_a: CHEBI:35757 [Term] id: CHEBI:58924 name: isopimarate def: "Conjugate base of isopimaric acid." [] synonym: "(13alpha)-pimara-7,15-dien-18-oate" RELATED [ChEBI:] synonym: "isopimarate anion" RELATED [ChEBI:] synonym: "(13S)-pimara-7,15-dien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXYATHGRPJZBNA-KRFUXDQASA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:6039 is_a: CHEBI:35757 [Term] id: CHEBI:57557 name: (R)-5-diphosphonatomevalonate(4-) synonym: "C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15899 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:57586 name: biotinate def: "Conjugate base of biotin arising from deprotonation of the carboxy group." [] synonym: "biotin" RELATED [UniProt:] synonym: "biotinate anion" RELATED [ChEBI:] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-,7-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10186323 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15956 is_a: CHEBI:35757 [Term] id: CHEBI:57605 name: adenin-9-yl riburonosate(1-) def: "The conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function." [] synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronate" RELATED [ChEBI:] synonym: "9-riburonosyladenine anion" RELATED [ChEBI:] synonym: "adenosine 5'-carboxylate" RELATED [ChEBI:] synonym: "adenin-9-yl riburonosate anion" RELATED [ChEBI:] synonym: "C10H10N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t4-,5+,6-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYWUFHJUDTSOC-SOVPELCUSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4015968 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16009 is_a: CHEBI:35757 is_a: CHEBI:26394 [Term] id: CHEBI:59887 name: 2-imino-3-(7-chloroindol-3-yl)propanoate(1-) def: "The conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propanoate arising from deprotonation of the iminio function." [] synonym: "2-imino-3-(7-chloroindol-3-yl)propanoate anion" RELATED [ChEBI:] synonym: "2-imino-3-(7-chloroindol-3-yl)propanoate" RELATED [UniProt:] synonym: "3-(7-chloro-1H-indol-3-yl)-2-iminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8ClN2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=N)Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZLZHCIMBPNTHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59194 is_a: CHEBI:35757 [Term] id: CHEBI:59894 name: (Z)-3-aminoacrylate def: "The conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3." [] synonym: "aminoacrylate" RELATED [ChEBI:] synonym: "(2Z)-3-aminoprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminoacrylate" RELATED [ChEBI:] synonym: "C3H4NO2" RELATED FORMULA [ChEBI:] synonym: "N\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=YTLYLLTVENPWFT-UPHRSURJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:59893 [Term] id: CHEBI:59899 name: 3-nitropropanoate def: "The conjugate base of 3-nitropropanoic acid; major species at pH 7.3." [] synonym: "3-nitropropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropanoate(1-)" RELATED [ChEBI:] synonym: "3-nitropropionate anion" RELATED [ChEBI:] synonym: "3-nitropropionate" RELATED [ChEBI:] synonym: "3-nitropropanoate anion" RELATED [ChEBI:] synonym: "3-nitropropionate(1-)" RELATED [ChEBI:] synonym: "C3H4NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16348 is_a: CHEBI:35757 is_a: CHEBI:35716 [Term] id: CHEBI:58363 name: oxamate def: "A monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid." [] synonym: "oxamate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamoylformate" RELATED [ChEBI:] synonym: "oxamate" EXACT [UniProt:] synonym: "amino(oxo)acetate" RELATED [ChEBI:] synonym: "C2H2NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903880 "Beilstein Registry Number" xref: Gmelin:217631 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:18058 is_a: CHEBI:35757 [Term] id: CHEBI:57640 name: 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate def: "The conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3." [] synonym: "1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9O4" RELATED FORMULA [ChEBI:] synonym: "CC1=CC=CC(O)C1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHEBXDITPBTHSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16100 is_a: CHEBI:35757 [Term] id: CHEBI:57641 name: 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate def: "The conjugate base of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid; major species at pH 7.3." [] synonym: "(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate anion" RELATED [ChEBI:] synonym: "C6H3Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNYNGUYSDYOCLB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16106 is_a: CHEBI:35757 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:38118 [Term] id: CHEBI:57664 name: 6-hydroxynicotinate(1-) def: "The conjugate base of 6-hydroxynicotinic acid; major species at pH 7.3." [] synonym: "6-hydroxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxynicotinate" RELATED [UniProt:] synonym: "6-hydroxynicotinate" RELATED [ChEBI:] synonym: "6-hydroxynicotinate anion" RELATED [ChEBI:] synonym: "C6H4NO3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2457083 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16168 is_a: CHEBI:35757 is_a: CHEBI:38182 [Term] id: CHEBI:60087 name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid." [] synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propionate" RELATED [ChEBI:] synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate" EXACT [ChEBI:] synonym: "C9H11O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-APPZFPTMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:48691 is_a: CHEBI:23469 [Term] id: CHEBI:60088 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid." [] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate" RELATED [ChEBI:] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate" RELATED [ChEBI:] synonym: "C9H11O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-APPZFPTMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48690 is_a: CHEBI:60087 relationship: is_enantiomer_of CHEBI:60089 [Term] id: CHEBI:60089 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate def: "The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid." [] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate" RELATED [ChEBI:] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate" RELATED [ChEBI:] synonym: "C9H11O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-IONNQARKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:60087 relationship: is_enantiomer_of CHEBI:60088 relationship: is_conjugate_base_of CHEBI:10472 [Term] id: CHEBI:60302 name: L-thyroxine(1-) def: "The anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine." [] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propionate" RELATED [ChEBI:] synonym: "levothyroxine anion" RELATED [ChEBI:] synonym: "L-thyroxine anion" RELATED [ChEBI:] synonym: "levothyroxine(1-)" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10I4NO4" 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=1S/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)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:17634708 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18332 is_a: CHEBI:33558 [Term] id: CHEBI:60308 name: 3,3',5-triiodo-L-thyronine(1-) def: "The anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine." [] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "liothyronine(1-)" RELATED [ChEBI:] synonym: "3,3',5-triiodo-L-thyronine anion" RELATED [ChEBI:] synonym: "3,3',5-triiodo-L-thyronine(1-)" EXACT [ChEBI:] synonym: "liothyronine anion" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propionate" RELATED [ChEBI:] synonym: "C15H11I3NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18258 [Term] id: CHEBI:57681 name: cis-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide def: "The conjugate base of cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide." [] synonym: "(2E)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C1OC(=O)C(Cl)=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-NSCUHMNNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16211 is_a: CHEBI:35757 [Term] id: CHEBI:57709 name: 2-amino-3-oxo-4-(phosphonatooxy)butanoate def: "Trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3." [] synonym: "2-amino-3-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:] synonym: "NC(C([O-])=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKSRFWSQAKTOE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16273 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:57740 name: L-5-carboxylatomethylhydantoin(1-) def: "The conjugate base of L-5-carboxymethylhydantoin; major species at pH 7.3." [] synonym: "L-5-carboxylatomethylhydantoin" RELATED [ChEBI:] synonym: "L-5-carboxylatomethylhydantoin anion" RELATED [ChEBI:] synonym: "[(4S)-2,5-dioxoimidazolidin-4-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQLZADYSWBCOX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16342 is_a: CHEBI:35757 [Term] id: CHEBI:60489 name: magnesium 13(1)-hydroxyprotoporphyrinate 13-monomethyl ester def: "The conjugate base of magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3." [] synonym: "C35H33MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CC(O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:] is_a: CHEBI:25111 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15434 [Term] id: CHEBI:60490 name: magnesium 13(1)-oxoprotoporphyrinate 13-monomethyl ester def: "The conjugate base of magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3." [] synonym: "C35H31MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CC(=O)c1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:] is_a: CHEBI:25111 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15433 [Term] id: CHEBI:60491 name: magnesium protoporphyrinate 13-monomethyl ester def: "The conjugate base of magnesium protoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3." [] synonym: "Mg-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:] synonym: "C35H33MgN4O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2=CC3=N\\C(=C/c4c(C=C)c(C)c5\\C=C6/N=C(C=c1n2[Mg]n45)C(CCC([O-])=O)=C/6C)\\C(C)=C3C=C" RELATED SMILES [ChEBI:] is_a: CHEBI:25111 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:15432 [Term] id: CHEBI:57855 name: protochlorophyllide(2-) def: "Dianion of protochlorophyllide; major species at pH 7.3." [] synonym: "{3-[9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(4-)}magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "protochlorophyllide dianion" RELATED [ChEBI:] synonym: "C35H30MgN4O5" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)C(C)=C\\5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H33N4O5.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;/h8,12-14H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=SSIKFLKOTZKJAG-UAVVDGTISA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:16673 [Term] id: CHEBI:57861 name: dethiobiotin(1-) def: "Conjugate base of dethiobiotin; major species at pH 7.3." [] synonym: "6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "dethiobiotin anion" RELATED [ChEBI:] synonym: "C10H17N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1NC(=O)NC1CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16691 is_a: CHEBI:35757 [Term] id: CHEBI:57883 name: 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-) synonym: "CC1=CC(=O)OC1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEVIPDDAUJTCF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16754 is_a: CHEBI:35757 [Term] id: CHEBI:57888 name: 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-) def: "The conjugate base of 4-carboxymethyl-4-methylbut-2-en-1,4-olide; major species at pH 7.3." [] synonym: "2-(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate" RELATED [ChEBI:] synonym: "4-carboxylatomethyl-4-methylbut-2-en-1,4-olide anion" RELATED [ChEBI:] synonym: "(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxylatomethyl-4-methylbut-2-en-1,4-olide" RELATED [ChEBI:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "CC1(CC([O-])=O)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIKLRROSHXQNFN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16766 is_a: CHEBI:35757 [Term] id: CHEBI:57891 name: trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-) def: "The conjugate base of trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide; major species at pH 7.3." [] synonym: "trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide" RELATED [ChEBI:] synonym: "trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide anion" RELATED [ChEBI:] synonym: "(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C1OC(=O)C(Cl)=C/1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-IHWYPQMZSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16773 is_a: CHEBI:35757 [Term] id: CHEBI:57892 name: 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) def: "Dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3." [] synonym: "3-(dioxido-lambda(5)-azanylidene)propanoate dianion" RELATED [ChEBI:] synonym: "3-(dioxido-lambda(5)-azanylidene)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC=[N+]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H4NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H-,5,6,7,8)/q-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXXXIVRXVXKXPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16775 is_a: CHEBI:35757 [Term] id: CHEBI:57903 name: [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-) def: "Trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "1-(5-phosphoribosyl)imidazole-4-acetate" RELATED [UniProt:] synonym: "[1-(5-phosphonatoribosyl)imidazol-4-yl]acetate trianion" RELATED [ChEBI:] synonym: "4-(carboxylatomethyl)-1-(5-O-phosphonato-D-ribofuranosyl)-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "[1-(5-phosphonatoribofuranosyl)imidazol-4-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)OC([C@@H]1O)n1cnc(CC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t6-,8-,9-,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16805 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:57969 name: imidazol-4-ylacetate def: "Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3." [] synonym: "imidazol-4-ylacetate anion" RELATED [ChEBI:] synonym: "imidazole-4-acetate" RELATED [UniProt:] synonym: "imidazol-4-ylacetate(1-)" RELATED [ChEBI:] synonym: "C5H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRJKNHOMHKJCEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:464441 "Gmelin Registry Number" xref: Beilstein:4801777 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16974 is_a: CHEBI:35757 [Term] id: CHEBI:60566 name: fenoprofen(1-) def: "The conjugate base of fenoprofen." [] synonym: "2-(m-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "(+-)-m-phenoxyhydratropate" RELATED [ChEBI:] synonym: "alpha-(m-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "alpha-methyl-3-phenoxybenzeneacetate" RELATED [ChEBI:] synonym: "2-(3-phenoxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-2-(3-phenoxyphenyl)propionate" RELATED [ChEBI:] synonym: "C15H13O3" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:5004 [Term] id: CHEBI:58024 name: deoxylimonoate def: "The conjugate base of deoxylimonoic acid; major species at pH 7.3." [] synonym: "deoxylimonoate(1-)" RELATED [ChEBI:] synonym: "{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxylimonoate anion" RELATED [ChEBI:] synonym: "C26H31O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/t16-,18-,19-,23-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLNLACOJSWLNHE-DYNITIQCSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17133 is_a: CHEBI:35757 [Term] id: CHEBI:58033 name: 2-phosphonatoglycolate(3-) def: "Trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] synonym: "(phosphonatooxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phosphonatoglycolate" RELATED [ChEBI:] synonym: "2-phosphonatoglycolate trianion" RELATED [ChEBI:] synonym: "2-(phosphonatooxy)acetate" RELATED [ChEBI:] synonym: "C2H2O6P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:3667187 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17150 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:58038 name: Photinus luciferin(1-) def: "The conjugate base of Photinus luciferin; major species at pH 7.3." [] synonym: "Photinus luciferin carboxylate" RELATED [ChEBI:] synonym: "Photinus luciferin anion" RELATED [ChEBI:] synonym: "(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7N2O3S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJGNCJDXODQBOB-SSDOTTSWSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17165 is_a: CHEBI:35757 [Term] id: CHEBI:58062 name: rosmarinate def: "The conjugate base of rosmarinic acid; major species at pH 7.3." [] synonym: "rosmarinate(1-)" RELATED [ChEBI:] synonym: "rosmarinate anion" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15O8" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(OC(=O)\\C=C\\c2ccc(O)c(O)c2)C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUMFZQKYFQNTF-ZZXKWVIFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17226 is_a: CHEBI:35757 [Term] id: CHEBI:58109 name: (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate def: "The conjugate base of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3." [] synonym: "(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate anion" RELATED [ChEBI:] synonym: "(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate anion" RELATED [ChEBI:] synonym: "2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate" RELATED [ChEBI:] synonym: "C6H4ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(Cl)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGZZDRVKIXVYEI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17337 is_a: CHEBI:35757 [Term] id: CHEBI:58205 name: 3-nitroacrylate def: "A monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "3-nitroacrylate(1-)" RELATED [ChEBI:] synonym: "(2E)-3-nitroacrylate" RELATED [ChEBI:] synonym: "(2E)-3-nitroprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitroacrylate anion" RELATED [ChEBI:] synonym: "C3H2NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=MBNRADMGBBUWJK-OWOJBTEDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17610 is_a: CHEBI:35757 [Term] id: CHEBI:38181 name: pyridinemonocarboxylate synonym: "pyridinemonocarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:32544 name: nicotinate alt_id: CHEBI:22851 alt_id: CHEBI:25530 alt_id: CHEBI:14650 def: "A pyridinemonocarboxylate that has formula C6H4NO2." [] synonym: "pyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-M" RELATED InChIKey [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:12522 alt_id: CHEBI:7320 def: "An iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group." [] synonym: "1-methylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylnicotinate" RELATED [ChEBI:] synonym: "Gynesine" RELATED [KEGG COMPOUND:] synonym: "Caffearin" RELATED [KEGG COMPOUND:] synonym: "Betaine nicotinate" RELATED [KEGG COMPOUND:] synonym: "Trigonelline" RELATED [KEGG COMPOUND:] synonym: "Trigenelline" RELATED [KEGG COMPOUND:] synonym: "N-Methylnicotinate" EXACT [KEGG COMPOUND:] synonym: "1-Methylpyridinio-3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:535-83-1 "CAS Registry Number" xref: ChemIDplus:3905114 "Beilstein 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 relationship: is_conjugate_base_of CHEBI:50521 [Term] id: CHEBI:25533 name: N-glycosylnicotinate is_a: CHEBI:36979 relationship: has_functional_parent CHEBI:32544 [Term] id: CHEBI:15917 name: N-(D-glucopyranosyl)nicotinate alt_id: CHEBI:12598 alt_id: CHEBI:21720 def: "A N-glycosylnicotinate that has formula C12H15NO7." [] synonym: "1-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-glucosylnicotinate" RELATED [UniProt:] synonym: "C12H15NO7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=CRXJVFIHZPTDKA-YBTJCZCISA-N" RELATED InChIKey [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 def: "A N-(D-glucopyranosyl)nicotinate that has formula C12H15NO7." [] 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+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=CRXJVFIHZPTDKA-KAMPLNKDSA-N" RELATED InChIKey [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 def: "A N-glycosylnicotinate that has formula C12H16NO7." [] 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+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-YBTJCZCISA-O" RELATED InChIKey [ChEBI:] is_a: CHEBI:25533 relationship: is_conjugate_acid_of CHEBI:15917 [Term] id: CHEBI:49124 name: N-(beta-D-glucosyl)nicotinic acid def: "A N-(D-glucopyranosyl)nicotinic acid that has formula C12H16NO7." [] 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+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-KAMPLNKDSA-O" RELATED InChIKey [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:30960 name: 5-pyridoxate alt_id: CHEBI:20044 alt_id: CHEBI:20045 alt_id: CHEBI:11815 def: "A hydroxymethylpyridine that has formula C8H8NO4." [] synonym: "5-Pyridoxate" EXACT [KEGG COMPOUND:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinate" RELATED [ChEBI:] synonym: "3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H8NO4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C([O-])=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=VJZTVPVXKYQRJZ-UHFFFAOYSA-M" RELATED InChIKey [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: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:28038 name: 2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate alt_id: CHEBI:1192 alt_id: CHEBI:19679 relationship: has_functional_parent CHEBI:38186 is_a: CHEBI:38187 is_a: CHEBI:38182 is_a: CHEBI:25340 [Term] id: CHEBI:30959 name: 4-pyridoxate alt_id: CHEBI:12043 alt_id: CHEBI:20473 def: "A hydroxymethylpyridine that has formula C8H8NO4." [] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate" RELATED [ChEBI:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO4" RELATED FORMULA [Beilstein:] synonym: "Cc1ncc(CO)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-M" RELATED InChIKey [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:16987 name: 1-piperideine-6-carboxylate alt_id: CHEBI:11409 alt_id: CHEBI:19295 def: "A pyridinemonocarboxylate that has formula C6H8NO2." [] synonym: "2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-1-Piperideine-6-carboxylate" RELATED [ChemIDplus:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:49015 [Term] id: CHEBI:58769 name: (S)-1-piperideine-6-carboxylate alt_id: CHEBI:61447 def: "An optically active form of 1-piperideine-6-carboxylate having (S)-configuration." [] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-1-piperideine-6-carboxylate" RELATED [UniProt:] synonym: "(S)-2,3,4,5-tetrahydropyridine-2-carboxylate" RELATED [SUBMITTER:] synonym: "Delta(1)-piperideine-6-L-carboxylate" RELATED [SUBMITTER:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00450 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:49014 is_a: CHEBI:16987 [Term] id: CHEBI:32184 name: tazarotene def: "A thiochromene that has formula C21H21NO2S." [] synonym: "Tazorac" RELATED BRAND_NAME [DrugBank:] synonym: "Zorac" RELATED BRAND_NAME [DrugBank:] synonym: "tazarotene" RELATED INN [ChEBI:] synonym: "tazaroteno" RELATED INN [ChEBI:] synonym: "Avage" RELATED BRAND_NAME [ChemIDplus:] synonym: "ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "tazarotene" RELATED INN [ChemIDplus:] synonym: "tazarotenum" RELATED INN [ChEBI:] synonym: "C21H21NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGQICQVSFDPSEI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12531 "KEGG COMPOUND" xref: KEGG DRUG:D01132 "KEGG DRUG" xref: DrugBank:DB00799 "DrugBank" xref: Patent:EP284288 "Patent" xref: Patent:US5089509 "Patent" xref: Beilstein:8159145 "Beilstein Registry Number" xref: ChemIDplus:118292-40-3 "CAS Registry Number" relationship: has_role CHEBI:50176 relationship: has_role CHEBI:50266 is_a: CHEBI:26537 is_a: CHEBI:50747 is_a: CHEBI:38181 [Term] id: CHEBI:57528 name: 5-hydroxy-6-methylpyridine-3-carboxylate def: "Conjugate base of 5-hydroxy-6-methylpyridine-3-carboxylic acid." [] synonym: "5-hydroxy-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-6-methylnicotinate" RELATED [ChEBI:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYEFWJFPBFRRKU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15821 is_a: CHEBI:38181 [Term] id: CHEBI:58238 name: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate def: "A pyridinemonocarboxylate anion that is the conjugate base of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3." [] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate anion" RELATED [ChEBI:] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate(1-)" RELATED [ChEBI:] synonym: "C8H8NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccn(C)c(=O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHGOZKWYMCMKG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17693 is_a: CHEBI:38181 [Term] id: CHEBI:58248 name: 2,3-bisphosphonato-D-glycerate(5-) def: "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3." [] synonym: "2,3-bisphosphonato-D-glycerate pentaanion" RELATED [ChEBI:] synonym: "(2R)-2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bisphosphonato-D-glycerate" RELATED [ChEBI:] synonym: "C3H3O10P2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOHUEYCVLUUEJJ-UWTATZPHSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17720 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:58308 name: 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-) def: "A monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3." [] synonym: "6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-oxido-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one dianion" RELATED [ChEBI:] synonym: "C10H6ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Nc1cnn(C(=O)C(\\[O-])=C\\C=C\\C([O-])=O)c(=O)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b3-1+,6-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=RXGRVLKXOCEHND-HTNNJDHISA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17881 is_a: CHEBI:35757 [Term] id: CHEBI:58322 name: 3-mercapto-2-mercaptomethylpropanoate(1-) def: "A monocarboxylic acid anion that is the conjugate base of 3-mercapto-2-mercaptomethylpropanoic acid; major species at pH 7.3." [] synonym: "3-mercapto-2-mercaptomethylpropanoate" RELATED [ChEBI:] synonym: "3-mercapto-2-mercaptomethylpropanoate anion" RELATED [ChEBI:] synonym: "3-sulfanyl-2-(sulfanylmethyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(CS)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:4798613 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17919 is_a: CHEBI:35757 [Term] id: CHEBI:60838 name: streptothricin F acid (pH 7.3) def: "A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group." [] synonym: "(2E,4S,5S)-5-[(1R)-2-ammonio-1-hydroxyethyl]-2-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-3-{[(3S)-3,6-diammoniohexanoyl]amino}-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]iminio}imidazolidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "streptothricin F acid" RELATED [UniProt:] synonym: "C19H39N8O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJUBASUIRHJEOK-AQLSXGMYSA-Q" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:58001 is_a: CHEBI:35757 is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:60823 [Term] id: CHEBI:60839 name: streptothricin D acid (pH 7.3) def: "A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group." [] synonym: "streptothricin D acid" RELATED [UniProt:] synonym: "(2E,4S,5S)-2-{[(2R,3R,4S,5R,6R)-3-{[(3S)-3-ammonio-6-{[(3S)-3-ammonio-6-{[(3S)-3,6-diammoniohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]iminio}-5-[(1R)-2-ammonio-1-hydroxyethyl]imidazolidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H65N12O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N\\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLWGZGTWTREZQM-UFFKCXTPSA-S" RELATED InChIKey [ChEBI:] xref: CiteXplore:16641084 "PubMed citation" xref: CiteXplore:19897889 "PubMed citation" is_a: CHEBI:58001 is_a: CHEBI:35757 is_a: CHEBI:60251 relationship: is_conjugate_acid_of CHEBI:60830 [Term] id: CHEBI:58372 name: 5-oxo-2,5-dihydro-2-furylacetate def: "A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3." [] synonym: "5-oxo-2,5-dihydro-2-furylacetate anion" RELATED [ChEBI:] synonym: "5-oxo-2,5-dihydro-2-furylacetate(1-)" RELATED [ChEBI:] synonym: "4-carboxylatomethyl-4-hydroxyisocrotonolactone" RELATED [ChEBI:] synonym: "(5-oxo-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18080 is_a: CHEBI:35757 [Term] id: CHEBI:58381 name: 3-ADP-2-phosphoglycerate(5-) def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; major species at pH 7.3." [] synonym: "5'-O-[({[2-carboxylato-2-(phosphonatooxy)ethoxy]phosphinato}oxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ADP-2-phosphoglycerate pentaanion" RELATED [ChEBI:] synonym: "3-ADP-2-phosphoglycerate" RELATED [ChEBI:] synonym: "C13H15N5O16P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t5-,6?,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEVPPRBJBZTAF-MDSCUQPFSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18117 is_a: CHEBI:58945 is_a: CHEBI:35757 [Term] id: CHEBI:60955 name: 9(S)-HPODE(1-) def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE." [] synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S)-HPOD(1-)" RELATED [ChEBI:] synonym: "(10E,12Z)-(9S)-9-hydroperoxyoctadeca-10,12-dienoate" RELATED [ChEBI:] synonym: "(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate" RELATED [ChEBI:] synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate" RELATED [UniProt:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGUNZIWGNMQSBM-UINYOVNOSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:34498 [Term] id: CHEBI:60962 name: (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate def: "The monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid." [] synonym: "(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion" RELATED [ChEBI:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWKJTIHNYSIIHW-MEBVTJQTSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:11696374 "PubMed citation" xref: CiteXplore:17085514 "PubMed citation" xref: CiteXplore:15670154 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:60961 [Term] id: CHEBI:60874 name: phenylacetylglycine(1-) def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3." [] synonym: "phenylacetylglycine anion" RELATED [ChEBI:] synonym: "[(phenylacetyl)amino]acetic acid anion" RELATED [ChEBI:] synonym: "[(phenylacetyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylacetylglycine" RELATED [UniProt:] synonym: "phenylacetylglycinate" RELATED [ChEBI:] synonym: "C10H10NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-11715 "MetaCyc" xref: SUBMITTER:457678 "PubMed citation" is_a: CHEBI:24373 relationship: is_conjugate_base_of CHEBI:27480 is_a: CHEBI:35757 [Term] id: CHEBI:61036 name: 7-carboxylato-7-deazaguanine def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3." [] synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-deaza-7-carboxylatoguanine" RELATED [ChEBI:] synonym: "7-carboxy-7-deazaguanine" RELATED [UniProt:] synonym: "C7H5N4O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIUIRSLBMMTDSK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:19354300 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61125 [Term] id: CHEBI:61032 name: 5,6,7,8-tetrahydropterin-6-carboxylate def: "The monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3." [] synonym: "6-carboxylato-5,6,7,8-tetrahydropterin(1-)" RELATED [ChEBI:] synonym: "5,6,7,8-tetrahydropterin-6-carboxylate anion" RELATED [ChEBI:] synonym: "2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-carboxylato-5,6,7,8-tetrahydropterin" RELATED [ChEBI:] synonym: "5,6,7,8-tetrahydropterin-6-carboxylate(1-)" RELATED [ChEBI:] synonym: "6-carboxy-5,6,7,8-tetrahydropterin" RELATED [UniProt:] synonym: "6-carboxylato-5,6,7,8-tetrahydropterin anion" RELATED [ChEBI:] synonym: "C7H8N5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSIYONWVWDSRRO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-1699 "MetaCyc" xref: Reaxys:8339710 "Reaxys Registry Number" xref: SUBMITTER:19231875 "PubMed citation" is_a: CHEBI:35757 [Term] id: CHEBI:61131 name: N-hydroxy-L-isoleucinate def: "A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine." [] synonym: "N-hydroxy-L-isoleucine anion" RELATED [ChEBI:] synonym: "N-hydroxy-L-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-L-isoleucine(1-)" RELATED [ChEBI:] synonym: "(2S,3S)-2-(hydroxyamino)-3-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YEGAKLYOVHUQIJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61129 is_a: CHEBI:24709 is_a: CHEBI:59258 [Term] id: CHEBI:61133 name: N,N-dihydroxy-L-isoleucinate def: "An N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine." [] synonym: "(2S,3S)-2-(dihydroxyamino)-3-methylpentanoate" RELATED [IUPAC:] synonym: "N,N-dihydroxy-L-isoleucine(1-)" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-isoleucine anion" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO4" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCCQCCCXSLYFHJ-WHFBIAKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59699 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61132 [Term] id: CHEBI:61140 name: N-hydroxy-L-valinate def: "A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine." [] synonym: "N-hydroxy-L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-L-valine(1-)" RELATED [ChEBI:] synonym: "N-hydroxy-L-valine anion" RELATED [ChEBI:] synonym: "(2S)-2-(hydroxyamino)-3-methylbutanoate" RELATED [IUPAC:] synonym: "C5H10NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXEKBQAJOBYINU-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59258 is_a: CHEBI:24709 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61138 [Term] id: CHEBI:61142 name: N,N-dihydroxy-L-valinate def: "An N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine." [] synonym: "(2S)-2-(dihydroxyamino)-3-methylbutanoate" RELATED [IUPAC:] synonym: "N,N-dihydroxy-L-valine(1-)" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-valine anion" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWRMUTKBDQWLAX-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59699 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61141 [Term] id: CHEBI:61301 name: germacra-1(10),4,11(13)-trien-12-oate def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid." [] synonym: "germacrene acid anion" RELATED [ChEBI:] synonym: "germacra-1(10),4,11(13)-trien-12-oate" EXACT [UniProt:] synonym: "2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21O2" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBJVPIJUFFVDBS-JBMXZMKISA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-9413 "MetaCyc" xref: SUBMITTER:12011356 "PubMed citation" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:61305 [Term] id: CHEBI:17318 name: N-(3,4-dichlorophenyl)malonamate alt_id: CHEBI:12429 alt_id: CHEBI:7086 def: "A monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group." [] synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JEFJREKVJYACNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04205 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49102 relationship: is_conjugate_base_of CHEBI:49101 is_a: CHEBI:35757 [Term] id: CHEBI:61287 name: (S)-2-O-sulfonatolactate(2-) def: "An organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid." [] synonym: "(S)-2-O-sulfonatolactate dianion" RELATED [ChEBI:] synonym: "(S)-2-(sulfonatooxy)propanoate" RELATED [ChEBI:] synonym: "(S)-2-O-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-O-sulfonatolactate" RELATED [ChEBI:] synonym: "(2S)-2-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-542 "MetaCyc" xref: KEGG COMPOUND:C02914 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17943 is_a: CHEBI:35757 is_a: CHEBI:58958 [Term] id: CHEBI:35753 name: tricarboxylic acid anion def: "Any anion of a tricarboxylic acid formed by deprotonation of at least one carboxy group." [] synonym: "tricarboxylic acid anions" RELATED [ChEBI:] synonym: "tricarboxylic acid anion" EXACT [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:27092 name: tricarboxylic acid trianion synonym: "tricarboxylic acid trianions" RELATED [ChEBI:] synonym: "tricarboxylate" RELATED [ChEBI:] synonym: "tricarboxylates" RELATED [ChEBI:] is_a: CHEBI:35753 is_a: CHEBI:38717 [Term] id: CHEBI:22210 name: aconitate(3-) def: "A tricarboxylic acid trianion that has formula C6H3O6." [] 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=1S/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:] synonym: "InChIKey=GTZCVFVGUGFEME-UHFFFAOYSA-K" RELATED InChIKey [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:23306 alt_id: CHEBI:12798 def: "An aconitate(3-) that has formula C6H3O6." [] synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-K" RELATED InChIKey [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:27069 alt_id: CHEBI:46108 alt_id: CHEBI:12869 def: "An aconitate(3-) that has formula C6H3O6." [] synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "ACONITATE ION" RELATED [PDBeChem:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:329167 "Gmelin Registry Number" xref: Beilstein:3907462 "Beilstein Registry Number" xref: ChEBI:C02341 "KEGG COMPOUND" xref: PDBeChem:TRA "PDBeChem" 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:23321 alt_id: CHEBI:42563 def: "A tricarboxylic acid trianion that has formula C6H5O7." [] synonym: "2-hydroxy-1,2,3-propanetricarboxylate(3-)" RELATED [ChemIDplus:] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)" RELATED [ChemIDplus:] synonym: "cit" RELATED [IUPAC:] synonym: "cit(3-)" RELATED [ChEBI:] synonym: "citrate" RELATED [UniProt:] synonym: "2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-1,2,3-propanetricarboxylate" RELATED [ChEBI:] synonym: "2-hydroxytricarballylate" RELATED [ChEBI:] synonym: "CITRATE ANION" RELATED [PDBeChem:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:126-44-3 "CAS Registry Number" xref: Beilstein:1884707 "Beilstein Registry Number" xref: Gmelin:4239 "Gmelin Registry Number" xref: ChEBI:C00158 "KEGG COMPOUND" xref: PDBeChem:FLC "PDBeChem" relationship: is_conjugate_base_of CHEBI:35808 is_a: CHEBI:27092 [Term] id: CHEBI:15598 name: 2-methylcitrate(3-) alt_id: CHEBI:19695 alt_id: CHEBI:19630 alt_id: CHEBI:11618 alt_id: CHEBI:11592 def: "A tricarboxylic acid trianion that has formula C7H7O7." [] synonym: "2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-Methylcitrate" RELATED [KEGG COMPOUND:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChEBI:C02225 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16947 is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:30835 [Term] id: CHEBI:10860 name: (2R,3S)-2-methylcitrate(3-) def: "A 2-methylcitrate(3-) that has formula C7H7O7." [] synonym: "(2R, 3S)-2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-WVBDSBKLSA-K" RELATED InChIKey [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 def: "A tricarboxylic acid trianion that has formula C7H7O7." [] synonym: "3-Carboxy-2-hydroxyadipate" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-2-hydroxyadipate" RELATED [UniProt:] synonym: "1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "Homoisocitrate" RELATED [KEGG COMPOUND:] synonym: "1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-K" RELATED InChIKey [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:10767 alt_id: CHEBI:18469 def: "A homoisocitrate(3-) that has formula C7H7O7." [] synonym: "(-)-1-Hydroxy-1,2,4-butanetricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-WVZVXSGGSA-K" RELATED InChIKey [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 def: "A tricarboxylic acid trianion that has formula C6H3O8." [] synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O8" RELATED FORMULA [ChEBI:] synonym: "OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=YILAUJBAPQXZGM-UHFFFAOYSA-K" RELATED InChIKey [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:14465 alt_id: CHEBI:24884 def: "A tricarboxylic acid trianion that has formula C6H5O7." [] synonym: "1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxytricarballylate" RELATED [ChEBI:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-K" RELATED InChIKey [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 def: "An isocitrate(3-) that has formula C6H5O7." [] synonym: "threo-Ds-isocitrate" RELATED [ChEBI:] synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-isocitrate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-K" RELATED InChIKey [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:10830 alt_id: CHEBI:18514 def: "An isocitrate(3-) that has formula C6H5O7." [] synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-DS-isocitrate" RELATED [IUBMB:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-OKKQSCSOSA-K" RELATED InChIKey [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-) def: "An isocitrate(3-) that has formula C6H5O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-VVJJHMBFSA-K" RELATED InChIKey [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-) def: "An isocitrate(3-) that has formula C6H5O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-FONMRSAGSA-K" RELATED InChIKey [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 def: "A tricarboxylic acid trianion that has formula C42H59O16." [] synonym: "Glycyrrhizinate" RELATED [KEGG COMPOUND:] synonym: "glycyrrhizin" RELATED [ChEBI:] synonym: "C42H59O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LPLVUJXQOOQHMX-QWBHMCJMSA-K" RELATED InChIKey [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 def: "Tricarboxylate anion of homocitric acid." [] synonym: "Homocitrate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-carboxyadipate" RELATED [ChEBI:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-UHFFFAOYSA-K" RELATED InChIKey [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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUHNCOJRJBMSU-UHFFFAOYSA-K" RELATED InChIKey [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-) def: "A tricarboxylic acid trianion that has formula C8H5O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-UHFFFAOYSA-K" RELATED InChIKey [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:10741 alt_id: CHEBI:27028 alt_id: CHEBI:20554 def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that has formula C8H5O7." [] 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=1S/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+" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-AGRHYVPTSA-K" RELATED InChIKey [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-) def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that has formula C8H5O7." [] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-IKENXXAYSA-K" RELATED InChIKey [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-) def: "A tricarboxylic acid trianion that has formula C9H3O6." [] synonym: "benzene-1,3,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-K" RELATED InChIKey [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:58442 name: pyrroloquinoline quinone(3-) def: "Trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups." [] synonym: "pyrroloquinoline quinone trianion" RELATED [ChEBI:] synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrroloquinoline quinone" RELATED [UniProt:] synonym: "C14H3N2O8" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:342621 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:18315 is_a: CHEBI:27092 is_a: CHEBI:36141 is_a: CHEBI:50918 [Term] id: CHEBI:58459 name: pyrroloquinoline quinol(3-) def: "Trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups." [] synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrroloquinoline quinol trianion" RELATED [ChEBI:] synonym: "C14H5N2O8" RELATED FORMULA [ChEBI:] synonym: "Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZMUBZJJJKIXKV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:342620 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:18356 is_a: CHEBI:27092 is_a: CHEBI:50918 [Term] id: CHEBI:58487 name: 2'-deoxymugineate def: "Conjugate base of 2'-deoxymugineic acid." [] synonym: "(2S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}propyl]azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N2O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUZKLRTTYZOCSD-CIUDSAMLSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:19274 is_a: CHEBI:27092 is_a: CHEBI:35238 [Term] id: CHEBI:58505 name: mugineate(2-) def: "Dianionic form of mugineic acid." [] synonym: "(2S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]azetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJRGEVKCJPPZIT-JBDRJPRFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:25426 is_a: CHEBI:27092 is_a: CHEBI:35238 [Term] id: CHEBI:58763 name: N-(3-carboxylatopropanoyl)-L-glutamate(3-) def: "Trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups." [] synonym: "N-(3-carboxylatopropanoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCNBNOQGFSXOML-YFKPBYRVSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:48957 [Term] id: CHEBI:57429 name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate def: "Tricarboxylate anion of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid." [] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t3-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHKPKXCSHMJWCF-WVBDSBKLSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:15607 [Term] id: CHEBI:57430 name: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate def: "Tricarboxylate anion of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid." [] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S)-1-decyl-2-hydroxypropane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "C16H25O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t12-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQIHPEKINXOMBM-WBMJQRKESA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15608 is_a: CHEBI:27092 [Term] id: CHEBI:57435 name: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate def: "Tricarboxylate anion of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid." [] synonym: "(1S,2S)-1-decyl-2-hydroxybutane-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t13-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFOFNCNFUGQWTO-DYVFJYSZSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15615 is_a: CHEBI:27092 [Term] id: CHEBI:58818 name: (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate def: "Tricarboxylate anion of (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid." [] synonym: "(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate" EXACT [ChEBI:] synonym: "(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13O9" 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=1S/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)/p-3/t7-,9+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYCATPIYKOARSZ-OAIFWDMCSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:11278469 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50271 is_a: CHEBI:27092 [Term] id: CHEBI:58853 name: (2S,3S)-2-methylcitrate(3-) def: "Trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid." [] synonym: "(1S,2S)-2-hydroxy-1-methylpropane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "3-C-carboxylato-2,4-dideoxy-4-methyl-D-erythro-pentarate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-NFNCENRGSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50948 is_a: CHEBI:27092 [Term] id: CHEBI:58884 name: (2R)-homocitrate(3-) def: "Tricarboxylate anion of (2R)-homocitric acid." [] synonym: "(2R)-2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxybutane-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "O[C@](CCC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-SSDOTTSWSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1425159 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:52222 is_a: CHEBI:27092 [Term] id: CHEBI:57471 name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate def: "Trianion of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid arising from deprotonation of all three carboxylic acid groups." [] synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C(/CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=ODTDYYZJDQGKQT-NSCUHMNNSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:1124055 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15668 is_a: CHEBI:27092 [Term] id: CHEBI:57496 name: 3-carboxy-cis,cis-muconate(3-) def: "Trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions." [] synonym: "3-carboxy-cis,cis-muconate trianion" RELATED [ChEBI:] synonym: "(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b2-1-,4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=KJOVGYUGXHIVAY-BXTBVDPRSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3958330 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15749 is_a: CHEBI:27092 [Term] id: CHEBI:58931 name: oxalatosuccinate(3-) def: "Tricarboxylate anion of oxalosuccinic acid." [] synonym: "1-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFSCUAXLTRFIDC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:7815 is_a: CHEBI:27092 [Term] id: CHEBI:58915 name: (2E)-but-2-ene-1,2,3-tricarboxylate def: "Tricarboxylate anion of of (2E)-but-2-ene-1,2,3-tricarboxylic acid." [] synonym: "trans-2-methylaconitate" RELATED [ChEBI:] synonym: "(2E)-but-2-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E)-1-methylprop-1-ene-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "C7H5O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(C([O-])=O)=C(\\CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZLRKBHOBPTQV-ONEGZZNKSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:55353 is_a: CHEBI:27092 [Term] id: CHEBI:57568 name: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylate def: "Tricarboxylate anion of (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid." [] synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate trianion" RELATED [ChEBI:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(\\C=C\\C(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGVLEMQINVDLH-OWOJBTEDSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:5874023 "Beilstein Registry Number" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:47963 [Term] id: CHEBI:57663 name: 2-caffeoylisocitrate(3-) def: "Tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3." [] synonym: "1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-caffeoylisocitrate trianion" RELATED [ChEBI:] synonym: "C15H11O10" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(\\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=KYSQDMNDMYECNZ-RQOWECAXSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16166 is_a: CHEBI:27092 [Term] id: CHEBI:58396 name: aerobactinate(3-) def: "A tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3." [] synonym: "N(2),N(2)'-(3-carboxylato-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysinate)" EXACT IUPAC_NAME [IUPAC:] synonym: "aerobactin" RELATED [UniProt:] synonym: "aerobactinate trianion" RELATED [ChEBI:] synonym: "(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate" RELATED [ChEBI:] synonym: "C22H33N4O13" RELATED FORMULA [ChEBI:] 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=1S/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)/p-3/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDHHWXGBNUCREU-HOTGVXAUSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18157 is_a: CHEBI:27092 [Term] id: CHEBI:57713 name: 3-(2-carboxylatoethenyl)-cis,cis-muconate(3-) def: "Tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3." [] synonym: "3-(2-carboxylatoethenyl)-cis,cis-muconate trianion" RELATED [ChEBI:] synonym: "(2Z,5Z)-4-(carboxylatomethylidene)hepta-2,5-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H5O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=CC([O-])=O)/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b3-1-,4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=WKDXBDTUVVLFQV-CCAGOZQPSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16281 is_a: CHEBI:27092 [Term] id: CHEBI:57732 name: 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) def: "Tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3." [] synonym: "4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxylato-2-hydroxyhexa-2,4-dienedioate trianion" RELATED [ChEBI:] synonym: "C7H3O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C(=C/C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b3-2-,4-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-QEFWFIIXSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16321 is_a: CHEBI:27092 [Term] id: CHEBI:57872 name: (Z)-but-2-ene-1,2,3-tricarboxylate def: "Tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3." [] synonym: "(2Z)-but-2-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "C7H5O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16717 is_a: CHEBI:27092 [Term] id: CHEBI:57992 name: 2-(carboxylatomethoxy)succinate(3-) def: "Tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3." [] synonym: "2-(carboxylatomethoxy)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(carboxylatomethoxy)succinate" RELATED [ChEBI:] synonym: "2-(carboxylatomethoxy)butanedioate trianion" RELATED [ChEBI:] synonym: "2-(carboxylatomethoxy)butanedioate(3-)" RELATED [ChEBI:] synonym: "2-(carboxylatomethoxy)succinate trianion" RELATED [ChEBI:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIOXZGOUEYHNBF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Reaxys:3971247 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17040 is_a: CHEBI:27092 [Term] id: CHEBI:58075 name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate def: "The tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3." [] synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O8" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQMCNDRMPZBEOD-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17250 is_a: CHEBI:27092 [Term] id: CHEBI:58114 name: 2-carboxylato-cis,cis-muconate(3-) def: "Tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3." [] synonym: "(3Z)-buta-1,3-diene-1,1,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxylato-cis,cis-muconate" RELATED [ChEBI:] synonym: "2-carboxylato-cis,cis-muconate trianion" RELATED [ChEBI:] synonym: "C7H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C=C(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b3-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=SLUDRBHRUDRZJZ-IWQZZHSRSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17344 is_a: CHEBI:27092 [Term] id: CHEBI:58142 name: 4-carboxy-2-hydroxy-cis,cis-muconate(3-) def: "A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3." [] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [UniProt:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate trianion" RELATED [ChEBI:] synonym: "(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C(=C/C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b3-2+,4-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-DXLKSGPOSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17424 is_a: CHEBI:27092 [Term] id: CHEBI:58174 name: but-1-ene-1,2,4-tricarboxylate def: "Tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3." [] synonym: "but-1-ene-1,2,4-tricarboxylate trianion" RELATED [ChEBI:] synonym: "cis-homoaconitate" RELATED [ChEBI:] synonym: "cis-homoaconitate(3-)" RELATED [ChEBI:] synonym: "(1Z)-but-1-ene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-homoaconitate trianion" RELATED [ChEBI:] synonym: "C7H5O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=BJYPZFUWWJSAKC-ARJAWSKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17516 is_a: CHEBI:27092 [Term] id: CHEBI:61471 name: (2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) def: "A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid." [] synonym: "(2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioate" RELATED [UniProt:] synonym: "(E,Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "(Z,E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)" RELATED [ChEBI:] synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate trianion" RELATED [ChEBI:] synonym: "(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate(3-)" RELATED [ChEBI:] synonym: "(2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate" RELATED [ChEBI:] synonym: "C7H3O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C(=C\\C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/b3-2+,4-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-NAOWAUKJSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:21219457 "PubMed citation" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:61493 [Term] id: CHEBI:61938 name: gamma-carboxy-L-glutamic acid zwitterion(2-) synonym: "[NH3+][C@@H](CC(C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:61936 [Term] id: CHEBI:36299 name: tricarboxylic acid monoanion synonym: "tricarboxylic acid monoanions" RELATED [ChEBI:] 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 def: "A citrate(1-) that has formula C6H7O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4748248 "Beilstein Registry Number" xref: Gmelin:330277 "Gmelin 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 def: "A citrate(1-) that has formula C6H7O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A tricarboxylic acid monoanion that has formula C6H7O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A tricarboxylic acid monoanion that has formula C7H9O7." [] synonym: "dihydrogen homoisocitrate" RELATED [ChEBI:] synonym: "dihydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O7" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A tricarboxylic acid monoanion that has formula C9H5O6." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-M" RELATED InChIKey [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 dianion synonym: "tricarboxylic acid dianions" RELATED [ChEBI:] is_a: CHEBI:35753 [Term] id: CHEBI:35808 name: citrate(2-) synonym: "Hcit" RELATED [IUPAC:] synonym: "hydrogen citrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hcit(2-)" RELATED [ChEBI:] 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 def: "A citrate(2-) that has formula C6H6O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A citrate(2-) that has formula C6H6O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A tricarboxylic acid dianion that has formula C6H6O7." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A tricarboxylic acid dianion that has formula C7H8O7." [] synonym: "hydrogen homoisocitrate" RELATED [ChEBI:] synonym: "hydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O7" RELATED FORMULA [ChEBI:] synonym: "[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A tricarboxylic acid dianion that has formula C9H4O6." [] synonym: "5-carboxybenzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxyisophthalate" RELATED [IUPAC:] synonym: "C9H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-L" RELATED InChIKey [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:58684 name: 3-epi-3-hydroxy-2'-deoxymugineate def: "Conjugate base of 3-epi-3-hydroxy-2'-deoxymugineic acid." [] synonym: "(2S,3S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]aziniumyl}propyl]-3-hydroxyazetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYFTKWTXJZWBK-JBDRJPRFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38159 is_a: CHEBI:36300 [Term] id: CHEBI:58778 name: 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate def: "Dicarboxylate anion of 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid." [] synonym: "6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N2O8" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMYDVEVERVKIFT-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49081 is_a: CHEBI:36300 [Term] id: CHEBI:57556 name: S-(3-carboxylatopropanoyl)glutathionate(2-) def: "Dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group." [] synonym: "S-(3-carboxylatopropanoyl)glutathionate dianion" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-[(3-carboxylatopropanoyl)sulfanyl]-1-oxopropan-2-yl}amino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19N3O9S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEWPGJBJGGBRQM-YUMQZZPRSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:36300 relationship: is_conjugate_base_of CHEBI:15892 [Term] id: CHEBI:52869 name: magnesium green(5-) def: "A tricarboxylic acid anion that has formula C33H17Cl2N2O13." [] synonym: "magnesium green anion" RELATED [ChEBI:] synonym: "2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H17Cl2N2O13" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C33H22Cl2N2O13/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=UMJJHLJWFYINGG-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:35753 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:58685 name: 3''-deamino-3''-oxonicotianaminium(1-) def: "Conjugate base of 3''-deamino-3''-oxonicotianamine." [] synonym: "(2S)-1-{(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N2O7" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBHIGYNXQIUQY-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38160 is_a: CHEBI:35753 [Term] id: CHEBI:57922 name: coenzyme gamma-F420-2(5-) def: "The penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2." [] synonym: "coenzyme F420" RELATED [UniProt:] synonym: "coenzyme gamma-F420-2 penta-anion" RELATED [ChEBI:] synonym: "C29H31N5O18P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEUZRXRCQLIWPE-NALJQGANSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16848 is_a: CHEBI:59535 is_a: CHEBI:26554 is_a: CHEBI:35753 is_a: CHEBI:58944 [Term] id: CHEBI:59541 name: coenzyme gamma-F420-2(4-) def: "The tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2." [] synonym: "5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-F420-2(4-)" RELATED [ChEBI:] synonym: "C29H32N5O18P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEHSZWRGPHDXJO-NALJQGANSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" xref: Beilstein:7109687 "Beilstein Registry Number" is_a: CHEBI:35753 is_a: CHEBI:58944 is_a: CHEBI:26554 is_a: CHEBI:59535 relationship: is_conjugate_base_of CHEBI:16848 relationship: has_functional_parent CHEBI:43034 relationship: has_role CHEBI:23354 [Term] id: CHEBI:57472 name: (N(omega)-L-arginino)succinate(1-) def: "Conjugate base of (N(omega)-L-arginino)succinic acid." [] synonym: "2-{[{[(4S)-4-ammonio-4-carboxylatobutyl]amino}(iminio)methyl]amino}succinate" RELATED [ChEBI:] synonym: "2-{[{[(4S)-4-azaniumyl-4-carboxylatobutyl]amino}(iminiumyl)methyl]amino}butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17N4O6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDZOASGQNOPSCU-ZBHICJROSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35753 relationship: is_conjugate_base_of CHEBI:15682 [Term] id: CHEBI:59924 name: 5,6,7,8-tetrahydrosarcinapterin(4-) def: "Tetraanion of 5,6,7,8-tetrahydrosarcinapterin arising from deprotonation of the carboxylic acid and phosphate functions; major species at pH 7.3." [] synonym: "5,6,7,8-tetrahydrosarcinapterin tetraanion" RELATED [ChEBI:] synonym: "1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-5-O-[5-O-({[(2S)-4-carboxylato-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxobutan-2-yl]oxy}phosphinato)-alpha-DD-ribofuranosyl]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H48N7O19P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)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)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOMRFGVDYQUXCH-HXBMNFMZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59345 is_a: CHEBI:35753 [Term] id: CHEBI:57951 name: L-saccharopinate(1-) def: "The conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3." [] synonym: "L-saccharopinate" RELATED [ChEBI:] synonym: "(2S)-2-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-saccharopinate anion" RELATED [ChEBI:] synonym: "C11H19N2O6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 is_a: CHEBI:35753 relationship: is_conjugate_base_of CHEBI:16927 [Term] id: CHEBI:58488 name: 3-epi-3-hydroxymugineate(2-) def: "A doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid." [] synonym: "(2S,3S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t5-,6-,7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPIOQLJXMZWNFJ-LJASKYJCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:20013 is_a: CHEBI:35753 [Term] id: CHEBI:57530 name: 1,5-dihydrocoenzyme F420(4-) def: "Tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions." [] synonym: "1,5-dihydrocoenzyme F420 tetracation" RELATED [ChEBI:] synonym: "reduced coenzyme F420" RELATED [UniProt:] synonym: "C29H34N5O18P" RELATED FORMULA [ChEBI:] 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)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPYGZIWHPPILV-NALJQGANSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15823 is_a: CHEBI:35753 [Term] id: CHEBI:35754 name: tetracarboxylic acid anion def: "Any anion of a tetracarboxylic acid formed by deprotonation of one or more carboxy groups." [] synonym: "tetracarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:33027 name: atta(4-) def: "A tetracarboxylic acid anion that has formula C39H29N5O8." [] synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" RELATED [IUPAC:] 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: "C39H29N5O8" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OOFLZRMKTMLSMH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2398359 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33024 is_a: CHEBI:35754 [Term] id: CHEBI:33025 name: [Eu(atta)](-) def: "An europium coordination entity that has formula C39H29EuN5O8." [] 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: "ATTA-Eu(3+)" RELATED [ChEBI:] synonym: "C39H29EuN5O8" RELATED FORMULA [ChEBI:] synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LKEOPFHYBLEOQI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2399330 "Gmelin Registry Number" is_a: CHEBI:37268 relationship: has_part CHEBI:33027 [Term] id: CHEBI:37593 name: ep-atta(4-) def: "A tetracarboxylic acid anion that has formula C39H29N5O10." [] 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)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=YSUMREQLPRTMLX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2398379 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:33027 is_a: CHEBI:35754 [Term] id: CHEBI:33026 name: [Eu(ep-atta)](-) def: "An europium coordination entity that has formula C39H29EuN5O10." [] 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(III)" RELATED [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(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H29EuN5O10" RELATED FORMULA [ChEBI:] synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=VVXQADGLILEQMF-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2399337 "Gmelin Registry Number" is_a: CHEBI:37268 relationship: has_part CHEBI:37593 [Term] id: CHEBI:30741 name: ethylene glycol bis(2-aminoethyl)tetraacetate def: "A tetracarboxylic acid anion that has formula C14H20N2O10." [] synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetate" RELATED [ChEBI:] synonym: "egta" RELATED [IUPAC:] 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=1S/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:] synonym: "InChIKey=DEFVIWRASFVYLL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:356756 "Gmelin Registry Number" is_a: CHEBI:35754 relationship: has_functional_parent CHEBI:30742 [Term] id: CHEBI:59539 name: coenzyme alpha-F420-3(5-) def: "The penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3." [] synonym: "coenzyme alpha-F420-3 penta-anion" RELATED [ChEBI:] synonym: "alpha-F420-3 penta-anion" RELATED [ChEBI:] synonym: "alpha-F420-3(5-)" RELATED [ChEBI:] synonym: "C34H38N6O21P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)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" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/p-5/t14-,18-,19-,20-,22-,23+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHDAXCLOUDHUAA-LROHGRLLSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:58944 is_a: CHEBI:26554 is_a: CHEBI:59535 relationship: is_conjugate_base_of CHEBI:59537 relationship: has_role CHEBI:23354 is_a: CHEBI:35754 relationship: is_conjugate_acid_of CHEBI:59923 [Term] id: CHEBI:59923 name: coenzyme alpha-F420-3(6-) def: "The hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3." [] synonym: "coenzyme alpha-F420-3 hexaanion" RELATED [ChEBI:] synonym: "5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-F420-3 hexaanion" RELATED [ChEBI:] synonym: "alpha-F420-3(6-)" RELATED [ChEBI:] synonym: "C34H37N6O21P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)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" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H10,35,36,37,38,39,41,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59)/p-6/t14-,18-,19-,20-,22-,23+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMKQXORIIBSKL-LROHGRLLSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:59539 is_a: CHEBI:26554 is_a: CHEBI:35754 [Term] id: CHEBI:60342 name: dipyrromethane cofactor(4-) def: "Tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3." [] synonym: "3,8-bis(carboxylatomethyl)-9-methyldipyrromethane-2,7-dipropionate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipyrromethane cofactor tetraanion" RELATED [ChEBI:] synonym: "dipyrromethane cofactor" RELATED [UniProt:] synonym: "dipyrromethane cofactor tetracarboxylate" RELATED [ChEBI:] synonym: "3,8-bis(carboxylatomethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N2O8" RELATED FORMULA [ChEBI:] 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=1S/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)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LCAXMKQKEYTFDM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:42121 is_a: CHEBI:35754 [Term] id: CHEBI:60549 name: ferroheme d1(4-) def: "A cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3." [] synonym: "ferroheme d1 tetraanion" RELATED [ChEBI:] synonym: "{3-[18-(2-carboxylatoethyl)-7,12-bis(carboxylatomethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl--kappa(4)N(21),N(22),N(23),N(24)]acrylato(6-)}iron" EXACT IUPAC_NAME [IUPAC:] synonym: "heme d1" RELATED [UniProt:] synonym: "ferroheme d1 tetracarboxylate" RELATED [ChEBI:] synonym: "C34H26FeN4O10" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)/C2=C/c3c(\\C=C\\C([O-])=O)c(C)c4\\C=C5/N=C(/C=C6\\N([Fe]n34)/C(=C\\C1=N\\2)C(=O)[C@]6(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O" RELATED SMILES [ChEBI:] xref: SUBMITTER:20420837 "PubMed citation" xref: SUBMITTER:19754882 "PubMed citation" is_a: CHEBI:58941 is_a: CHEBI:35754 relationship: is_conjugate_base_of CHEBI:61147 [Term] id: CHEBI:61346 name: achromobactin def: "A citrate siderophore possessing four carboxylate groups suitable for iron coordination." [] synonym: "1-[1-carboxylato-3-({(3R)-3-carboxylato-5-[2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]-3-hydroxy-5-oxopentanoyl}amino)propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25N3O16" RELATED FORMULA [ChEBI:] synonym: "O[C@](CC(=O)NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4/t11?,20-,21?,22?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVPNYWQBCSFIL-MAVSXWESSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:10928541 "PubMed citation" xref: SUBMITTER:CPD-9986 "MetaCyc" relationship: has_role CHEBI:26672 is_a: CHEBI:35754 [Term] id: CHEBI:61892 name: dipyrrolylmethanemethyl-L-cysteine residue(4-) def: "A tetracarboxylic acid anion that results from the removal of a proton from all four carboxylic acid groups of dipyrrolylmethanemethyl-L-cysteine residue. Major species at pH 7.3." [] synonym: "dipyrrolylmethyl-L-cysteine residue(4-)" RELATED [ChEBI:] synonym: "pyrromethane cofactor(4-)" RELATED [ChEBI:] synonym: "dipyrrolylmethyl-L-cysteine(4-)" RELATED [ChEBI:] synonym: "dipyrromethane cofactor(4-)" RELATED [ChEBI:] synonym: "dipyrrole cofactor(4-)" RELATED [ChEBI:] synonym: "C23H24N4O9S" RELATED FORMULA [ChEBI:] xref: RESID:AA0252 "RESID" xref: CiteXplore:3042456 "PubMed citation" xref: CiteXplore:18936296 "PubMed citation" is_a: CHEBI:35754 relationship: is_conjugate_base_of CHEBI:23842 [Term] id: CHEBI:35755 name: pentacarboxylic acid anion def: "Any anion formed by deprotonation of at least one of the five carboxy groups of a pentacarboxylic acid." [] synonym: "pentacarboxylic acid anions" RELATED [ChEBI:] synonym: "pentacarboxylic acid anion" EXACT [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:35752 name: pentetate(3-) def: "A pentacarboxylic acid anion that has formula C14H20N3O10." [] synonym: "H2dtpa" RELATED [IUPAC:] synonym: "dihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "H2dtpa(3-)" RELATED [ChEBI:] synonym: "(bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6546711 "Beilstein Registry Number" xref: Gmelin:385714 "Gmelin 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-) def: "A pentacarboxylic acid anion that has formula C14H18N3O10." [] synonym: "dtpa(5-)" RELATED [ChEBI:] synonym: "dtpa" RELATED [IUPAC:] synonym: "diethylenetriaminepentaacetate" RELATED [IUPAC:] synonym: "N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycine ion(5-)" RELATED [ChemIDplus:] 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: "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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14047-41-7 "CAS Registry Number" xref: ChemIDplus:14047-41-7 "CAS Registry Number" xref: Beilstein:3759285 "Beilstein Registry Number" xref: Gmelin:271646 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:35760 is_a: CHEBI:35755 [Term] id: CHEBI:35760 name: pentetate(4-) def: "A pentacarboxylic acid anion that has formula C14H19N3O10." [] synonym: "hydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "2,2',2'',2'''-{[(carboxymethyl)imino]bis(ethane-2,1-diylnitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hdtpa(4-)" RELATED [ChEBI:] synonym: "Hdtpa" RELATED [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-J" RELATED InChIKey [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-) def: "A pentacarboxylic acid anion that has formula C14H21N3O10." [] synonym: "H3dtpa" RELATED [IUPAC:] synonym: "trihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "2,2'-([(carboxymethyl)imino]bis{ethane-2,1-diyl[(carboxymethyl)azanediyl]})diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3dtpa(2-)" 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A pentacarboxylic acid anion that has formula C14H22N3O10." [] synonym: "(bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H4dtpa(-)" RELATED [ChEBI:] synonym: "H4dtpa" RELATED [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_acid_of CHEBI:35762 relationship: is_conjugate_base_of CHEBI:35739 is_a: CHEBI:35755 [Term] id: CHEBI:52860 name: fura-2(5-) def: "The anionic form of fura-2 dye." [] synonym: "2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]phenoxy}ethoxy)-1-benzofuran-2-yl}-4,5-dihydro-1,3-oxazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H22N3O14" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H27N3O14/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QVJCYCPBVCOZGZ-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:46812 relationship: has_role CHEBI:51217 is_a: CHEBI:35755 [Term] id: CHEBI:58503 name: adenosylcob(III)yrinate a,c-diamide(4-) def: "Conjugate base of adenosylcob(III)yrinic acid a,c-diamide." [] synonym: "C55H68CoN11O15" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCNLJCZKGHKJGF-NQYRMHKHSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:2482 is_a: CHEBI:35755 [Term] id: CHEBI:60540 name: coenzyme F430(5-) def: "The penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430." [] synonym: "factor F430(5-)" RELATED [ChEBI:] synonym: "coenzyme F430 penta-anion" RELATED [ChEBI:] synonym: "F(430) penta-anion" RELATED [ChEBI:] synonym: "factor F430 penta-anion" RELATED [ChEBI:] synonym: "C42H46N6NiO13" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C(\\C=C3\\[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)\\C(N3[Ni])=C3C(=O)CC[C@H]5[C@H](CC([O-])=O)[C@@H](CC1=N2)N=C/35)=N4" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-6/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSIZETLYBMWYQA-SXMZNAGASA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:35755 relationship: is_conjugate_base_of CHEBI:28265 [Term] id: CHEBI:35903 name: oxo carboxylic acid anion def: "Any carboxylic acid anion containing at least one oxo group." [] synonym: "oxo carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:37022 name: amino-acid anion synonym: "amino-acid anion" EXACT [ChEBI:] synonym: "amino acid anions" RELATED [ChEBI:] synonym: "amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:33558 name: alpha-amino-acid anion synonym: "alpha-amino acid anions" RELATED [ChEBI:] synonym: "alpha-amino-acid anion" EXACT [ChEBI:] synonym: "alpha-amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:37022 [Term] id: CHEBI:32439 name: alaninate def: "An alpha-amino-acid anion that has formula C3H6NO2." [] 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=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An alaninate that has formula C3H6NO2." [] synonym: "L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminopropanoate" RELATED [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=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4126899 "Beilstein Registry Number" xref: Gmelin:324350 "Gmelin 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 def: "An alaninate that has formula C3H6NO2." [] synonym: "(2R)-2-aminopropanoate" RELATED [IUPAC:] synonym: "D-alanine anion" RELATED [JCBN:] synonym: "D-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-M" RELATED InChIKey [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 def: "An alpha-amino-acid anion that has formula C3H7N2O2." [] synonym: "3-aminoalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:] synonym: "NCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "An alpha-amino-acid anion that has formula C3H6NO2S." [] 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: "2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "NC(CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A cysteinate(1-) that has formula C3H6NO2S." [] synonym: "(2R)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "L-cysteine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-cysteinate(1-)" EXACT [JCBN:] synonym: "hydrogen L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "L-cysteine monoanion" RELATED [JCBN:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4128886 "Beilstein Registry Number" xref: Gmelin:325857 "Gmelin 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-) def: "A cysteinate(1-) that has formula C3H6NO2S." [] synonym: "hydrogen D-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cysteine monoanion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "(2S)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "D-cysteinate(1-)" EXACT [JCBN:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-M" RELATED InChIKey [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-) def: "An alpha-amino-acid anion that has formula C3H5NO2S." [] synonym: "cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteinate(2-)" EXACT [JCBN:] synonym: "2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "cysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "NC(C[S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A cysteinate(2-) that has formula C3H5NO2S." [] synonym: "L-cysteinate(2-)" EXACT [JCBN:] synonym: "L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:] 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=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-L" RELATED InChIKey [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-) def: "A cysteinate(2-) that has formula C3H5NO2S." [] synonym: "D-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cysteine dianion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "D-cysteinate(2-)" EXACT [JCBN:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-L" RELATED InChIKey [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-cysteinate residue" EXACT [JCBN:] synonym: "D-Cys(-)" RELATED [ChEBI:] 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 def: "An alpha-amino-acid anion that has formula C4H6NO4." [] synonym: "2-ammoniosuccinate" RELATED [ChEBI:] synonym: "2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "aspartate(1-)" EXACT [JCBN:] synonym: "hydrogen aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartic acid monoanion" RELATED [JCBN:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-M" RELATED InChIKey [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-aspartate residue" EXACT [JCBN:] synonym: "D-Asp(-)" RELATED [ChEBI:] 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: "Asp(-)" RELATED [ChEBI:] synonym: "L-aspartate residue" EXACT [JCBN:] 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 def: "An aspartate(1-) that has formula C4H6NO4." [] synonym: "(2R)-2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "hydrogen D-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-ammoniosuccinate" RELATED [ChEBI:] synonym: "D-aspartate(1-)" EXACT [JCBN:] synonym: "D-aspartic acid monoanion" RELATED [JCBN:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-M" RELATED InChIKey [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 def: "An aspartate(1-) that has formula C4H6NO4." [] synonym: "(2S)-2-ammoniosuccinate" RELATED [ChEBI:] synonym: "hydrogen L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartate(1-)" EXACT [JCBN:] synonym: "L-aspartic acid monoanion" RELATED [JCBN:] synonym: "(2S)-2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "L-aspartate" RELATED [ChEBI:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:327374 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:29990 is_a: CHEBI:35391 relationship: is_conjugate_acid_of CHEBI:29993 is_a: CHEBI:62031 relationship: is_conjugate_base_of CHEBI:17053 [Term] id: CHEBI:13086 name: L-aspartate 4-semialdehyde def: "An alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group." [] synonym: "L-Aspartate 4-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-amino-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspartate beta-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00441 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29991 relationship: is_conjugate_base_of CHEBI:18051 is_a: CHEBI:33558 [Term] id: CHEBI:14321 name: glutamate(1-) def: "An alpha-amino-acid anion that has formula C5H8NO4." [] synonym: "glutamate(1-)" EXACT [JCBN:] synonym: "glutamic acid monoanion" RELATED [JCBN:] synonym: "2-ammoniopentanedioate" RELATED [IUPAC:] 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=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-UHFFFAOYSA-M" RELATED InChIKey [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:12979 alt_id: CHEBI:21022 def: "A glutamate(1-) that has formula C5H8NO4." [] synonym: "D-glutamic acid monoanion" RELATED [JCBN:] synonym: "D-glutamate(1-)" EXACT [JCBN:] synonym: "(2R)-2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "hydrogen D-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-M" RELATED InChIKey [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 relationship: is_conjugate_base_of CHEBI:216265 [Term] id: CHEBI:49084 name: N-acyl-D-glutamates(1-) def: "An N-acyl-D-alpha-amino acid anion arising from deprotonation of the carboxy groups and protonation of the amio groups of any N-acyl-D-glutamic acid." [] 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 is_a: CHEBI:59876 [Term] id: CHEBI:29985 name: L-glutamate(1-) alt_id: CHEBI:21301 alt_id: CHEBI:13107 def: "A glutamate(1-) that has formula C5H8NO4." [] synonym: "L-glutamic acid monoanion" RELATED [JCBN:] synonym: "hydrogen L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "L-glutamate" RELATED [ChEBI:] synonym: "(2S)-2-ammoniopentanedioate" RELATED [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:936654 "Gmelin Registry Number" xref: ChemIDplus:11070-68-1 "CAS Registry Number" is_a: CHEBI:14321 relationship: is_enantiomer_of CHEBI:29986 relationship: is_conjugate_acid_of CHEBI:29988 is_a: CHEBI:62031 relationship: is_conjugate_base_of CHEBI:16015 relationship: has_role CHEBI:24319 [Term] id: CHEBI:29083 name: N-methyl-L-glutamate(1-) alt_id: CHEBI:21754 alt_id: CHEBI:12517 alt_id: CHEBI:12605 def: "An L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid." [] synonym: "(2S)-2-(methylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-glutamate(1-)" EXACT [JCBN:] synonym: "N-methyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-glutamate" RELATED [ChEBI:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XLBVNMSMFQMKEY-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:16440 [Term] id: CHEBI:32810 name: 3-hydroxy-L-glutamate(1-) def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid." [] synonym: "hydrogen 3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-hydroxypentanedioate" 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-AOIFVJIMSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:17652 relationship: is_conjugate_base_of CHEBI:32809 is_a: CHEBI:59814 [Term] id: CHEBI:21549 name: N-acetyl-L-glutamate(1-) def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17533 relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:44337 is_a: CHEBI:59874 [Term] id: CHEBI:32812 name: 4-hydroxy-L-glutamate(1-) def: "An L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid" [] synonym: "hydrogen 4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-M" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:16338 relationship: is_conjugate_base_of CHEBI:32811 is_a: CHEBI:59814 [Term] id: CHEBI:6331 name: erythro-4-hydroxy-L-glutamate(1-) synonym: "(2S,4R)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "(4S)-4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-STHAYSLISA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29985 [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-) def: "An alpha-amino-acid anion that has formula C5H7NO4." [] synonym: "glutamic acid dianion" RELATED [JCBN:] synonym: "2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamate(2-)" EXACT [JCBN:] synonym: "glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A glutamate(2-) that has formula C5H7NO4." [] synonym: "D-glutamic acid dianion" RELATED [JCBN:] synonym: "D-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamate(2-)" EXACT [JCBN:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-L" RELATED InChIKey [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:29988 name: L-glutamate(2-) def: "A glutamate(2-) that has formula C5H7NO4." [] synonym: "L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamate(2-)" EXACT [JCBN:] synonym: "L-glutamic acid dianion" RELATED [JCBN:] synonym: "(2S)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-L" RELATED InChIKey [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:12026 alt_id: CHEBI:20444 def: "An alpha-amino-acid anion that has formula C6H7NO4." [] synonym: "(2S)-2-amino-4-methylenepentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-amino-4-methylidenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29988 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:58733 [Term] id: CHEBI:44337 name: N-acetyl-L-glutamate(2-) alt_id: CHEBI:12575 def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid." [] synonym: "(2S)-2-acetamidopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-(acetylamino)pentanedioate" RELATED [ChEBI:] synonym: "C7H9NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-L" RELATED InChIKey [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 is_a: CHEBI:59874 [Term] id: CHEBI:32508 name: glycinate def: "An alpha-amino-acid anion that has formula C2H4NO2." [] synonym: "glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycine anion" RELATED [JCBN:] synonym: "H2N-CH2-COO(-)" RELATED [IUPAC:] synonym: "gly(-)" RELATED [IUPAC:] synonym: "aminoacetate" RELATED [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-M" RELATED InChIKey [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:368997 name: N-benzyloxycarbonylglycinate def: "The conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3." [] synonym: "Cbz-glycinate" RELATED [ChEBI:] synonym: "N-benzyloxycarbonylglycinate anion" RELATED [ChEBI:] synonym: "N-benzyloxycarbonylglycine" RELATED [UniProt:] synonym: "{[(benzyloxy)carbonyl]amino}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Z-glycinate" RELATED [ChEBI:] synonym: "N-benzyloxycarbonylglycinate(1-)" RELATED [ChEBI:] synonym: "C10H10NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJUMAFVKTCBCJK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:875455 "Gmelin Registry Number" xref: ChEMBL:368997 "ChEMBL COMPOUND" xref: Beilstein:3970715 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16532 relationship: has_functional_parent CHEBI:32508 [Term] id: CHEBI:32504 name: phenylalaninate def: "An alpha-amino-acid anion that has formula C9H10NO2." [] synonym: "phenylalanine anion" RELATED [JCBN:] synonym: "phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=COLNVLDHVKWLRT-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A phenylalaninate that has formula C9H10NO2." [] synonym: "D-phenylalanine anion" RELATED [JCBN:] synonym: "(2R)-2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "D-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:746993 "Gmelin Registry Number" xref: Beilstein:5740552 "Beilstein 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 def: "A phenylalaninate that has formula C9H10NO2." [] synonym: "L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "L-phenylalanine anion" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-M" RELATED InChIKey [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:57702 name: N-acetyl-L-phenylalaninate def: "The conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3." [] synonym: "(2S)-2-acetamido-3-phenylpropanoate" RELATED [ChEBI:] synonym: "N-acetyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:331046 "Gmelin Registry Number" xref: Beilstein:4189895 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16259 is_a: CHEBI:59874 relationship: has_functional_parent CHEBI:32486 [Term] id: CHEBI:32529 name: histidinate(1-) def: "An alpha-amino-acid anion that has formula C6H8N3O2." [] synonym: "hydrogen histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "histidine anion" RELATED [JCBN:] synonym: "histidinate(1-)" EXACT [JCBN:] synonym: "2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3959092 "Beilstein Registry Number" xref: Gmelin:364417 "Gmelin 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-) def: "A histidinate(1-) that has formula C6H8N3O2." [] synonym: "D-histidine monoanion" RELATED [JCBN:] synonym: "D-histidinate(1-)" EXACT [JCBN:] synonym: "hydrogen D-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HNDVDQJCIGZPNO-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:774476 "Gmelin Registry Number" xref: Beilstein:7251557 "Beilstein 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-) def: "A histidinate(1-) that has formula C6H8N3O2." [] synonym: "L-histidine monoanion" RELATED [JCBN:] synonym: "hydrogen L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinate(1-)" EXACT [JCBN:] synonym: "L-histidine anion" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-M" RELATED InChIKey [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-) def: "An alpha-amino-acid anion that has formula C6H7N3O2." [] synonym: "histidinate(2-)" EXACT [JCBN:] synonym: "histidine dianion" RELATED [JCBN:] synonym: "histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=TWRZMXZXJKNOLO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32529 [Term] id: CHEBI:32524 name: D-histidinate(2-) def: "A histidinate(2-) that has formula C6H7N3O2." [] synonym: "(2R)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "D-histidine dianion" RELATED [JCBN:] synonym: "D-histidinate(2-)" EXACT [JCBN:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=TWRZMXZXJKNOLO-RXMQYKEDSA-L" RELATED InChIKey [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-) def: "A histidinate(2-) that has formula C6H7N3O2." [] synonym: "L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "L-histidinate(2-)" EXACT [JCBN:] synonym: "L-histidine dianion" RELATED [JCBN:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=TWRZMXZXJKNOLO-YFKPBYRVSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:5436298 "Beilstein Registry Number" xref: Gmelin:364419 "Gmelin 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 def: "An alpha-amino-acid anion that has formula C6H13N2O2." [] synonym: "lysine anion" RELATED [JCBN:] synonym: "lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "lys(-)" RELATED [IUPAC:] synonym: "2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A lysinate that has formula C6H13N2O2." [] synonym: "D-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2,6-diaminohexanoate" RELATED [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=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-M" RELATED InChIKey [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 def: "A lysinate that has formula C6H13N2O2." [] synonym: "L-lysine anion" RELATED [JCBN:] synonym: "L-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-M" RELATED InChIKey [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 def: "An alpha-amino-acid anion that has formula C11H11N2O2." [] synonym: "trp(-)" RELATED [IUPAC:] synonym: "tryptophan anion" RELATED [JCBN:] synonym: "tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4144997 "Beilstein Registry Number" xref: Gmelin:331342 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:27897 [Term] id: CHEBI:32716 name: D-tryptophanate def: "A tryptophanate that has formula C11H11N2O2." [] synonym: "D-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "D-tryptophan anion" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-M" RELATED InChIKey [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:57877 name: N-acetyl-D-tryptophanate def: "The conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3." [] synonym: "N-acetyl-D-tryptophanate anion" RELATED [ChEBI:] synonym: "N-acetyl-D-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-tryptophanate(1-)" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H13N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZTHIGRZJZPRDV-GFCCVEGCSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5294452 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16734 is_a: CHEBI:59876 relationship: has_functional_parent CHEBI:32716 [Term] id: CHEBI:32702 name: L-tryptophanate def: "A tryptophanate that has formula C11H11N2O2." [] synonym: "L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "L-tryptophan anion" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4144998 "Beilstein Registry Number" xref: Gmelin:331343 "Gmelin 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-) def: "An alpha-amino-acid anion that has formula C9H10NO3." [] synonym: "tyrosine anion" RELATED [JCBN:] synonym: "tyrosinate(1-)" EXACT [JCBN:] synonym: "hydrogen tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3548387 "Beilstein Registry Number" xref: Gmelin:329372 "Gmelin 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-) def: "A tyrosinate(1-) that has formula C9H10NO3." [] synonym: "hydrogen D-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosine monoanion" RELATED [JCBN:] synonym: "D-tyrosinate(1-)" EXACT [JCBN:] synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-M" RELATED InChIKey [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-) def: "A tyrosinate(1-) that has formula C9H10NO3." [] synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "L-tyrosine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-tyrosinate(1-)" EXACT [JCBN:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-M" RELATED InChIKey [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 relationship: is_conjugate_base_of CHEBI:58315 [Term] id: CHEBI:32785 name: tyrosinate(2-) def: "An alpha-amino-acid anion that has formula C9H9NO3." [] synonym: "tyrosinate(2-)" EXACT [JCBN:] synonym: "tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine dianion" RELATED [JCBN:] synonym: "2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32784 [Term] id: CHEBI:32774 name: D-tyrosinate(2-) def: "A tyrosinate(2-) that has formula C9H9NO3." [] synonym: "D-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosine dianion" RELATED [JCBN:] synonym: "(2R)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "D-tyrosinate(2-)" EXACT [JCBN:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-MRVPVSSYSA-L" RELATED InChIKey [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-) def: "A tyrosinate(2-) that has formula C9H9NO3." [] synonym: "L-tyrosine dianion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "L-tyrosinate(2-)" EXACT [JCBN:] synonym: "L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-L" RELATED InChIKey [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 def: "An alpha-amino-acid anion that has formula C5H10NO2." [] 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=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A valinate that has formula C5H10NO2." [] synonym: "L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-valine anion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-M" RELATED InChIKey [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 def: "A valinate that has formula C5H10NO2." [] synonym: "(2R)-2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "D-valine anion" RELATED [JCBN:] synonym: "D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-SCSAIBSYSA-M" RELATED InChIKey [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 def: "A threoninate that has formula C4H8NO3." [] synonym: "D-threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threonine anion" RELATED [JCBN:] synonym: "(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-STHAYSLISA-M" RELATED InChIKey [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 def: "A threoninate that has formula C4H8NO3." [] synonym: "L-threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonine anion" RELATED [JCBN:] synonym: "(2S,3R)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:464365 "Gmelin Registry Number" xref: Beilstein:4376295 "Beilstein 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 def: "An alpha-amino-acid anion that has formula C3H6NO3." [] synonym: "serine anion" RELATED [JCBN:] synonym: "2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A serinate that has formula C3H6NO3." [] synonym: "D-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-hydroxypropanoate" RELATED [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=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-M" RELATED InChIKey [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 def: "A serinate that has formula C3H6NO3." [] synonym: "L-serine anion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "L-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4372751 "Beilstein Registry Number" xref: Gmelin:324693 "Gmelin 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 def: "An alpha-amino-acid anion that has formula C6H13N4O2." [] synonym: "arg(-)" RELATED [IUPAC:] synonym: "arginine anion" RELATED [JCBN:] synonym: "argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An argininate that has formula C6H13N4O2." [] synonym: "L-arginine anion" RELATED [JCBN:] synonym: "(2S)-2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "L-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4745004 "Beilstein Registry Number" xref: Gmelin:329320 "Gmelin 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 def: "An argininate that has formula C6H13N4O2." [] synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "D-arginine anion" RELATED [JCBN:] synonym: "D-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:32695 relationship: is_conjugate_base_of CHEBI:15816 relationship: is_enantiomer_of CHEBI:32681 [Term] id: CHEBI:32678 name: glutaminate def: "An alpha-amino-acid anion that has formula C5H9N2O3." [] synonym: "gln(-)" RELATED [IUPAC:] synonym: "2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "glutamine anion" RELATED [JCBN:] synonym: "glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A glutaminate that has formula C5H9N2O3." [] synonym: "D-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamine anion" RELATED [JCBN:] synonym: "(2R)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-M" RELATED InChIKey [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 def: "A glutaminate that has formula C5H9N2O3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-M" RELATED InChIKey [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 def: "An alpha-amino-acid anion that has formula C4H7N2O3." [] synonym: "asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagine anion" RELATED [JCBN:] synonym: "asp(-)" RELATED [IUPAC:] synonym: "2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An asparaginate that has formula C4H7N2O3." [] synonym: "D-asparagine anion" RELATED [JCBN:] synonym: "(2R)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "D-asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-M" RELATED InChIKey [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 def: "An asparaginate that has formula C4H7N2O3." [] synonym: "L-asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2,4-diamino-4-oxobutanoate" RELATED [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=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6115348 "Beilstein Registry Number" xref: Gmelin:327371 "Gmelin 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 def: "An alpha-amino-acid anion that has formula C5H10NO2S." [] synonym: "methionine anion" RELATED [JCBN:] synonym: "met(-)" RELATED [IUPAC:] synonym: "methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A methioninate that has formula C5H10NO2S." [] synonym: "D-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoate" RELATED [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=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-M" RELATED InChIKey [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 def: "A methioninate that has formula C5H10NO2S." [] synonym: "L-methionine anion" RELATED [JCBN:] synonym: "L-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-M" RELATED InChIKey [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 def: "An alpha-amino-acid anion that has formula C5H8NO2." [] synonym: "prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "proline anion" RELATED [JCBN:] synonym: "pro(-)" RELATED [IUPAC:] synonym: "pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5387795 "Beilstein Registry Number" xref: Gmelin:50151 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:26271 [Term] id: CHEBI:32867 name: D-prolinate def: "A prolinate that has formula C5H8NO2." [] synonym: "D-proline anion" RELATED [JCBN:] synonym: "D-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-M" RELATED InChIKey [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 def: "A prolinate that has formula C5H8NO2." [] 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=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-M" RELATED InChIKey [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:58402 name: 5-oxo-L-prolinate def: "Conjugate base of 5-oxo-L-proline." [] synonym: "5-oxo-L-prolate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:675391 "Gmelin Registry Number" xref: Beilstein:4783230 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18183 relationship: has_functional_parent CHEBI:32862 is_a: CHEBI:59814 [Term] id: CHEBI:32627 name: leucinate def: "An alpha-amino-acid anion that has formula C6H12NO2." [] synonym: "leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "leu(-)" RELATED [IUPAC:] synonym: "2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "leucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A leucinate that has formula C6H12NO2." [] synonym: "D-leucine anion" RELATED [JCBN:] synonym: "D-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-RXMQYKEDSA-M" RELATED InChIKey [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 def: "A leucinate that has formula C6H12NO2." [] synonym: "L-leucine anion" RELATED [JCBN:] synonym: "L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-M" RELATED InChIKey [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 def: "An alpha-amino-acid anion that has formula C6H12NO2." [] synonym: "isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "ile(-)" RELATED [IUPAC:] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "isoleucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An isoleucinate that has formula C6H12NO2." [] synonym: "(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "D-isoleucine anion" RELATED [JCBN:] synonym: "D-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-RFZPGFLSSA-M" RELATED InChIKey [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 def: "An isoleucinate that has formula C6H12NO2." [] synonym: "(2S,3S)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "L-isoleucine anion" RELATED [JCBN:] synonym: "L-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-M" RELATED InChIKey [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-) def: "An alpha-amino-acid anion that has formula C3H6NO2Se." [] synonym: "hydrogen selenocysteinate" RELATED [JCBN:] synonym: "selenocysteine monoanion" RELATED [JCBN:] synonym: "selenocysteinate(1-)" EXACT [JCBN:] synonym: "2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "NC(C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A selenocysteinate(1-) that has formula C3H6NO2Se." [] synonym: "D-selenocysteinate(1-)" EXACT [JCBN:] synonym: "(2S)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen D-selenocysteinate" RELATED [JCBN:] synonym: "D-selenocysteine monoanion" RELATED [ChEBI:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-M" RELATED InChIKey [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-) def: "A selenocysteinate(1-) that has formula C3H6NO2Se." [] synonym: "hydrogen L-selenocysteinate" RELATED [JCBN:] synonym: "(2R)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenocysteinate(1-)" EXACT [JCBN:] synonym: "L-selenocysteine monoanion" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-M" RELATED InChIKey [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-) def: "An alpha-amino-acid anion that has formula C3H5NO2Se." [] synonym: "selenocysteinate(2-)" EXACT [JCBN:] synonym: "2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteine dianion" RELATED [JCBN:] synonym: "selenocysteinate" RELATED [JCBN:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "NC(C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32752 [Term] id: CHEBI:32750 name: D-selenocysteinate(2-) def: "A selenocysteinate(2-) that has formula C3H5NO2Se." [] synonym: "D-selenocysteine dianion" RELATED [JCBN:] synonym: "(2S)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-selenocysteinate(2-)" EXACT [JCBN:] synonym: "D-selenocysteinate" RELATED [JCBN:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-UWTATZPHSA-L" RELATED InChIKey [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-) def: "A selenocysteinate(2-) that has formula C3H5NO2Se." [] 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=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-L" RELATED InChIKey [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:46915 name: sarcosinate def: "An alpha-amino-acid anion that has formula C3H6NO2." [] synonym: "sarcosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(methylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "CNCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:81987 "Gmelin Registry Number" xref: Beilstein:3536300 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15611 [Term] id: CHEBI:29123 name: 2-acetamido-5-oxopentanoate def: "An alpha-amino-acid anion that has formula C7H10NO4." [] synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-acetamido-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-5-oxovalerate" RELATED [ChEBI:] synonym: "2-Acetamido-5-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C7H10NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=BCPSFKBPHHBDAI-LURJTMIESA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01250 "KEGG COMPOUND" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16319 [Term] id: CHEBI:53128 name: Se-methylselenocysteinate def: "An alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:9068 [Term] id: CHEBI:53126 name: Se-methyl-L-selenocysteinate def: "An L-alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "(2R)-2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:53128 relationship: is_conjugate_base_of CHEBI:27812 relationship: is_enantiomer_of CHEBI:53129 [Term] id: CHEBI:53129 name: Se-methyl-D-selenocysteinate def: "A D-alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "(2S)-2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:53128 relationship: is_conjugate_base_of CHEBI:53125 relationship: is_enantiomer_of CHEBI:53126 [Term] id: CHEBI:58496 name: N-acetyl-D-amino acid anion def: "The conjugate base of an N-acetyl-D-amino acid." [] synonym: "N-acetyl-D-amino acid anions" RELATED [ChEBI:] synonym: "N-acetyl-D-amino carboxylate anions" RELATED [ChEBI:] synonym: "C4H5NO3R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:21501 is_a: CHEBI:33558 [Term] id: CHEBI:58865 name: N-carbamoyl-L-alpha-amino acid anion def: "The carboxylate anion of an N-carbamoyl-L-alpha-amino acid." [] synonym: "C3H4N2O3R" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:51353 is_a: CHEBI:33558 [Term] id: CHEBI:58947 name: N-acylhomoserinate def: "The anion formed by loss of a proton from the carboxy group of N-acylhomoserine." [] synonym: "C5H7NO4R" RELATED FORMULA [ChEBI:] synonym: "OCCC(NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:55414 [Term] id: CHEBI:58921 name: N-acyl-L-homoserinate def: "The L-stereoisomer of N-acylhomoserinate." [] synonym: "C5H7NO4R" RELATED FORMULA [ChEBI:] synonym: "OCC[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:55412 is_a: CHEBI:58947 [Term] id: CHEBI:58718 name: S-substituted N-acetyl-L-cysteinate def: "Anionic form of an S-substituted N-acetyl-L-cysteine arising from deprotonation of the carboxylic acid function." [] synonym: "S-substituted N-acetyl-L-cysteinates" RELATED [ChEBI:] synonym: "C5H7NO3SR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[*])C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:47911 is_a: CHEBI:33558 [Term] id: CHEBI:57670 name: N-acylglycinate def: "The conjugate base of an N-acylglycine." [] synonym: "C3H3NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16180 is_a: CHEBI:33558 [Term] id: CHEBI:59002 name: N-arachidonoylglycinate def: "Conjugate base of N-arachidonoylglycine." [] synonym: "N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H34NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=YLEARPUNMCCKMP-DOFZRALJSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:57670 relationship: is_conjugate_base_of CHEBI:58961 [Term] id: CHEBI:58236 name: N-feruloylglycinate def: "An N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3." [] synonym: "N-feruloylglycinate anion" RELATED [ChEBI:] synonym: "N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-feruloylglycinate(1-)" RELATED [ChEBI:] synonym: "{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12NO5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)NCC([O-])=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=CLGNQAIRBLDHIN-HWKANZROSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:57670 relationship: is_conjugate_base_of CHEBI:17691 [Term] id: CHEBI:29746 name: glycocholate alt_id: CHEBI:58235 alt_id: CHEBI:24377 alt_id: CHEBI:14345 def: "A steroid acid anion that is the conjugate base of glycocholic acid; major species at pH 7.3." [] synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycocholate" EXACT [UniProt:] synonym: "C26H42NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RFDAIACWWDREDC-FRVQLJSFSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3739464 "Reaxys Registry Number" xref: Beilstein:3739464 "Beilstein Registry Number" xref: ChEBI:C01921 "KEGG COMPOUND" is_a: CHEBI:50160 is_a: CHEBI:57670 relationship: is_conjugate_base_of CHEBI:17687 [Term] id: CHEBI:58514 name: N(2)-succinyl-L-ornithinate(1-) def: "Conjugate base of N(2)-succinyl-L-ornithine." [] synonym: "(2S)-5-ammonio-2-[(3-carboxylatopropanoyl)amino]pentanoate" RELATED [ChEBI:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27574 is_a: CHEBI:33558 [Term] id: CHEBI:58558 name: N-benzyloxycarbonyl-L-leucinate def: "Conjugate base of N-benzyloxycarbonyl-L-leucine." [] synonym: "N-benzyloxycarbonyl-L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USPFMEKVPDBMCG-LBPRGKRZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6132572 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:28282 [Term] id: CHEBI:58572 name: N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate def: "Conjugate base of N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine." [] synonym: "N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24N3O6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t8-,9-,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYEIJZFKOAXBBV-ATZCPNFKSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:28496 [Term] id: CHEBI:57270 name: N,N-dihydroxy-L-tyrosinate def: "Conjugate base of N,N-dihydroxy-L-tyrosine." [] synonym: "N,N-dihydroxy-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO5" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPHSFUGCBGILSS-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:12532 is_a: CHEBI:33558 [Term] id: CHEBI:58670 name: 4-oxoprolinate def: "Conjugate base of 4-oxoproline." [] synonym: "4-oxoprolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC(=O)CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFXAFXVXPMUQCQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37011 is_a: CHEBI:33558 [Term] id: CHEBI:58724 name: threo-3-methyl-L-aspartate(1-) def: "Conjugate base of threo-3-methyl-L-aspartic acid." [] synonym: "(2S,3S)-2-azaniumyl-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRUAYBIUSUULX-HRFVKAFMSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:47980 relationship: is_conjugate_acid_of CHEBI:16378 [Term] id: CHEBI:59258 name: N-hydroxy-alpha-amino-acid anion def: "An N-hydroxylated alpha-amino-acid anion." [] synonym: "N-hydroxy-alpha-amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:33558 [Term] id: CHEBI:58547 name: N-hydroxy-L-tyrosinate def: "Conjugate base of N-hydroxy-L-tyrosine." [] synonym: "N-hydroxy-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO4" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNIUEVQJABPUIJ-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28089 is_a: CHEBI:59258 [Term] id: CHEBI:58726 name: N-hydroxy-L-phenylalaninate def: "Conjugate base of N-hydroxy-L-phenylalanine." [] synonym: "N-hydroxy-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTPJSQTVPKSYCB-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47990 is_a: CHEBI:59258 [Term] id: CHEBI:58728 name: N-hydroxy-L-tryptophanate def: "Conjugate base of N-hydroxy-L-tryptophan." [] synonym: "N-hydroxy-L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O3" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNBGTYVVHKDDFM-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47992 is_a: CHEBI:59258 [Term] id: CHEBI:58840 name: N-hydroxydihomomethioninate def: "Conjugate base of N-hydroxydihomomethionine." [] synonym: "N-hydroxy-6-(methylsulfanyl)norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxyamino)-6-(methylsulfanyl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCJWADAPVIQJLU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50758 is_a: CHEBI:59258 [Term] id: CHEBI:58841 name: N-hydroxytrihomomethioninate def: "Conjugate base of N-hydroxytrihomomethionine." [] synonym: "2-(hydroxyamino)-7-(methylsulfanyl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCEAPZJPOHTKKJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50761 is_a: CHEBI:59258 [Term] id: CHEBI:58842 name: N-hydroxytetrahomomethioninate def: "Conjugate base of N-hydroxytetrahomomethionine." [] synonym: "2-(hydroxyamino)-8-(methylsulfanyl)octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGCGAIDHWUSRHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50762 is_a: CHEBI:59258 [Term] id: CHEBI:58843 name: N-hydroxypentahomomethioninate def: "Conjugate base of N-hydroxypentahomomethionine." [] synonym: "2-(hydroxyamino)-9-(methylsulfanyl)nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPWLWTOLQTUIJL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50763 is_a: CHEBI:59258 [Term] id: CHEBI:58844 name: N-hydroxyhexahomomethioninate def: "Conjugate base of N-hydroxyhexahomomethionine." [] synonym: "2-(hydroxyamino)-10-(methylsulfanyl)decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(NO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUVSLMOWLXLZEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50764 is_a: CHEBI:59258 [Term] id: CHEBI:59699 name: N,N-dihydroxy-alpha-amino-acid anion def: "An N,N-dihydroxylated alpha-amino-acid anion." [] synonym: "N,N-dihydroxy-alpha-amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:59258 [Term] id: CHEBI:58729 name: N,N-dihydroxy-L-tryptophanate def: "Conjugate base of N,N-dihydroxy-L-tryptophan." [] synonym: "N,N-dihydroxy-L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O4" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKJQZUQEYSGYFZ-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47993 is_a: CHEBI:59699 [Term] id: CHEBI:58727 name: N,N-dihydroxy-L-phenylalaninate def: "Conjugate base of N,N-dihydroxy-L-phenylalanine." [] synonym: "N,N-dihydroxy-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO4" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBRDXGJPFCEFF-QMMMGPOBSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:47991 is_a: CHEBI:59699 [Term] id: CHEBI:58845 name: N,N-dihydroxyhexahomomethioninate def: "Conjugate base of N,N-dihydroxyhexahomomethionine." [] synonym: "2-(dihydroxyamino)-10-(methylsulfanyl)decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNSLELPGRITQOV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50765 is_a: CHEBI:59699 [Term] id: CHEBI:58846 name: N,N-dihydroxydihomomethioninate def: "Conjugate base of N,N-dihydroxydihomomethionine." [] synonym: "N,N-dihydroxy-6-(methylsulfanyl)norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dihydroxyamino)-6-(methylsulfanyl)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUWOJKUKIVDGKY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50767 is_a: CHEBI:59699 [Term] id: CHEBI:58847 name: N,N-dihydroxytrihomomethioninate def: "Conjugate base of N,N-dihydroxytrihomomethionine." [] synonym: "2-(dihydroxyamino)-7-(methylsulfanyl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBLLFERESQOVTJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50768 is_a: CHEBI:59699 [Term] id: CHEBI:58848 name: N,N-dihydroxytetrahomomethioninate def: "Conjugate base of N,N-dihydroxytetrahomomethionine." [] synonym: "2-(dihydroxyamino)-8-(methylsulfanyl)octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMIHHOYYQXWVEG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50769 is_a: CHEBI:59699 [Term] id: CHEBI:58849 name: N,N-dihydroxypentahomomethioninate def: "Conjugate base of N,N-dihydroxypentahomomethionine." [] synonym: "2-(dihydroxyamino)-9-(methylsulfanyl)nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(N(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIBOHFDQFNREER-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50770 is_a: CHEBI:59699 [Term] id: CHEBI:58739 name: 2-aminobut-2-enoate alt_id: CHEBI:58740 def: "Conjugate base of 2-aminobut-2-enoic acid." [] synonym: "2-aminobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48305 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:48306 [Term] id: CHEBI:58748 name: N-iminiumylmethyl-L-aspartate def: "Conjugate base of N-formimidoyl-L-aspartic acid." [] synonym: "(2S)-2-[(iminiumylmethyl)amino]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTPIFIMCFHNJOH-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48427 is_a: CHEBI:33558 [Term] id: CHEBI:58758 name: S-(hydroxymethyl)glutathione(1-) def: "Conjugate base of S-(hydroxymethyl)glutathione." [] synonym: "C11H18N3O7S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIUSLWSYOYFRFR-BQBZGAKWSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:48926 [Term] id: CHEBI:58733 name: 4-methylene-L-glutamate(1-) def: "Conjugate base of 4-methylene-L-glutamic acid." [] synonym: "(2S)-2-azaniumyl-4-methylenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48031 relationship: is_conjugate_acid_of CHEBI:17299 is_a: CHEBI:33558 [Term] id: CHEBI:58672 name: L-2-aminoadipate(1-) def: "Conjugate base of L-2-aminoadipic acid." [] synonym: "L-2-aminoadipate" RELATED [UniProt:] synonym: "(2S)-2-azaniumylhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37023 relationship: is_conjugate_acid_of CHEBI:17082 is_a: CHEBI:33558 [Term] id: CHEBI:58765 name: N-acetyl-L-citrullinate def: "Conjugate base of N-acetyl-L-citrulline." [] synonym: "(2S)-2-acetamido-5-(carbamoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-N(5)-carbamoyl-L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14N3O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMQMIOYQXNRROC-LURJTMIESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49002 is_a: CHEBI:33558 [Term] id: CHEBI:58782 name: D-dopachrome(1-) def: "Conjugate base of D-dopachrome." [] synonym: "(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-dopachrome anion" RELATED [ChEBI:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-ZCFIWIBFSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49109 is_a: CHEBI:33558 [Term] id: CHEBI:40536 name: (S)-2-amino-6-boronohexanoate def: "L-Norleucinate substituted at C-6 with a borono group." [] synonym: "(2S)-2-amino-6-boronohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(5S)-5-amino-5-carboxypentyl](trihydroxy)borate(1-)" RELATED [PDBeChem:] synonym: "6-(dihydroxyboryl)-L-norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-6-boronohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-borono-L-norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13BNO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCB(O)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKKMXCOJQIYAH-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:ABH "PDBeChem" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:40520 [Term] id: CHEBI:58799 name: (2S)-2-\{[(1R)-1-carboxylatoethyl]azaniumyl\}pentanoate def: "Conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid." [] synonym: "(2S)-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate" RELATED [ChEBI:] synonym: "(2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDDRMIFTJHJGD-RITPCOANSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49259 is_a: CHEBI:33558 relationship: is_tautomer_of CHEBI:15602 [Term] id: CHEBI:58800 name: 4-(L-gamma-glutamylamino)butanoate def: "Conjugate base of 4-(L-gamma-glutamylamino)butanoic acid." [] synonym: "(2S)-2-azaniumyl-4-[(3-carboxylatopropyl)carbamoyl]butanoate" RELATED [ChEBI:] synonym: "N(5)-(3-carboxylatopropyl)-L-glutamine" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate" RELATED [ChEBI:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49260 is_a: CHEBI:33558 [Term] id: CHEBI:58825 name: (R)-beta-alanopine(1-) def: "Conjugate base of (R)-beta-alanopine." [] synonym: "(R)-beta-alanopine anion" RELATED [ChEBI:] synonym: "(2R)-2-[(2-carboxylatoethyl)ammonio]propanoate" RELATED [ChEBI:] synonym: "(2R)-2-[(2-carboxylatoethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50531 is_a: CHEBI:33558 [Term] id: CHEBI:58879 name: N-acetylphosphinatothricinate(2-) def: "Dianion of N-acetylphosphinothricin arsing from deprotonation of carboxylic acid and phosphinate functions." [] synonym: "2-acetamido-4-(methylphosphinato)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12NO5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC(CCP(C)([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZVQOWUYAAWBCP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52057 is_a: CHEBI:33558 [Term] id: CHEBI:57495 name: 2-aminomuconate 6-semialdehyde(1-) def: "Conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function." [] synonym: "(2E,4Z)-2-amino-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C/C=C(/N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/p-1/b2-1-,5-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=QCGTZPZKJPTAEP-REDYYMJGSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:10157394 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15745 is_a: CHEBI:33558 [Term] id: CHEBI:57506 name: 3,5-diiodo-L-tyrosinate(1-) def: "Conjugate base of 3,5-diiodo-L-tyrosine." [] synonym: "(2S)-2-ammonio-3-(3,5-diiodo-4-oxidophenyl)propanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-(3,5-diiodo-4-oxidophenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8I2NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15768 is_a: CHEBI:33558 [Term] id: CHEBI:57509 name: L-dopachromate def: "Conjugate base of L-dopachrome." [] synonym: "(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-LURJTMIESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15772 is_a: CHEBI:33558 [Term] id: CHEBI:57519 name: alpha,beta-didehydrotryptophanate(1-) def: "Conjugate base of alpha,beta-didehydrotryptophan." [] synonym: "alpha,beta-didehydrotryptophanate cation" RELATED [ChEBI:] synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)acrylate" RELATED [ChEBI:] synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9N2O2" RELATED FORMULA [ChEBI:] synonym: "N\\C(=C/c1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b9-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=HXAJMKJPBQFASJ-UITAMQMPSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15802 [Term] id: CHEBI:58905 name: S-sulfanylglutathionate(1-) def: "Conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group." [] synonym: "(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-disulfanyl-1-oxopropan-2-yl}amino)-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-azaniumyl-4-{[(1R)-1-[(carboxylatomethyl)carbamoyl]-2-disulfanylethyl]carbamoyl}butanoate" RELATED [ChEBI:] synonym: "C10H16N3O6S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBOLVLBSUGJHGB-WDSKDSINSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52857 is_a: CHEBI:33558 [Term] id: CHEBI:59814 name: L-alpha-amino acid anion def: "Conjugate base of an L-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] synonym: "L-alpha-amino carboxylate" RELATED [ChEBI:] synonym: "C2H3NO2R" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15705 [Term] id: CHEBI:15877 name: L-lupinate alt_id: CHEBI:14535 alt_id: CHEBI:25082 def: "A L-alpha-amino acid anion that has formula C13H17N6O3." [] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alaninate" EXACT IUPAC_NAME [IUPAC:] 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: "lupinate" RELATED [UniProt:] synonym: "C13H17N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C([O-])=O)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=LJJHXRRUVASJDX-WWQRDVDESA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:C01513 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:6572 relationship: is_conjugate_base_of CHEBI:58927 is_a: CHEBI:59814 [Term] id: CHEBI:59874 name: N-acyl-L-alpha-amino acid anion def: "The conjugate base of an N-acyl-L-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] synonym: "N-acyl-L-alpha-amino acid(1-)" RELATED [ChEBI:] synonym: "N-acyl-L-amino acid" RELATED [UniProt:] synonym: "C3H2NO3R2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]([*])NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:48927 is_a: CHEBI:33558 relationship: has_functional_parent CHEBI:59814 [Term] id: CHEBI:57772 name: N-acetyl-L-histidinate def: "The conjugate base of N-acetyl-L-histidine; major species at pH 7.3." [] synonym: "N(2)-acetyl-L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-histidinate anion" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate" RELATED [ChEBI:] synonym: "C8H10N3O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOJOGQFRVVWBH-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:16437 [Term] id: CHEBI:57809 name: N-formyl-L-methioninate def: "The conjugate base of N-formyl-L-methionine; major species at pH 7.3." [] synonym: "N-formyl-L-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-methioninate(1-)" RELATED [ChEBI:] synonym: "N-formyl-L-methioninate anion" RELATED [ChEBI:] synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CCSC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYUSHNKNPOHWEZ-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16552 is_a: CHEBI:59874 [Term] id: CHEBI:58087 name: N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-) def: "Dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3." [] synonym: "N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate dianion" RELATED [ChEBI:] synonym: "(2S,6S)-2-azaniumyl-6-[(3-carboxylatopropanoyl)amino]heptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O7" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLXUWZBUPATPBR-BQBZGAKWSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17279 is_a: CHEBI:59874 [Term] id: CHEBI:58154 name: N-(2,3-dihydroxybenzoyl)-L-serinate def: "The conjugate base of N-(2,3-dihydroxybenzoyl)-L-serine; major species at pH 7.3." [] synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate(1-)" RELATED [ChEBI:] synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate anion" RELATED [ChEBI:] synonym: "N-(2,3-dihydroxybenzoyl)-L-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10NO6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](NC(=O)c1cccc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDTYHTVHFIIEIL-LURJTMIESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:17455 [Term] id: CHEBI:58241 name: N(2)-(3-carboxylatopropionyl)-L-arginine(1-) def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "N(2)-(3-carboxylatopropionyl)-L-arginine anion" RELATED [ChEBI:] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-[(3-carboxylatopropanoyl)amino]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-(3-carboxylatopropionyl)-L-arginine" RELATED [ChEBI:] synonym: "C10H17N4O5" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMOXFSXIFQOWTD-LURJTMIESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:17705 [Term] id: CHEBI:58270 name: N-acetyl-L-leucinate def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3." [] synonym: "N-acetyl-L-leucinate anion" RELATED [ChEBI:] synonym: "N-acetyl-L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-acetamido-4-methylpentanoate" RELATED [IUPAC:] synonym: "N-acetyl-L-leucinate(1-)" RELATED [ChEBI:] synonym: "C8H14NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3665560 "Reaxys Registry Number" is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:17786 [Term] id: CHEBI:58310 name: N(2)-phenylacetyl-L-glutaminate def: "An N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3." [] synonym: "N(2)-phenylacetyl-L-glutaminate anion" RELATED [ChEBI:] synonym: "N(2)-(phenylacetyl)-L-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-5-amino-5-oxo-2-[(phenylacetyl)amino]pentanoate" RELATED [IUPAC:] synonym: "N(2)-phenylacetyl-L-glutaminate(1-)" RELATED [ChEBI:] synonym: "C13H15N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17884 is_a: CHEBI:59874 [Term] id: CHEBI:61511 name: N-acetyl-L-2-aminoadipate semialdehyde def: "An N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3." [] synonym: "N-acetyl-L-2-aminoadipate semialdehyde" EXACT [UniProt:] synonym: "N(2)-acetyl-L-aminoadipate semialdehyde" RELATED [SUBMITTER:] synonym: "N(2)-acetyl-alpha-aminoadipate semialdehyde" RELATED [SUBMITTER:] synonym: "(2S)-2-acetamido-6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRVYRJLIQHSUOQ-ZETCQYMHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:N-ACETYL-AAA-SEMIALDEHYDE "MetaCyc" is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:61515 [Term] id: CHEBI:61510 name: N-acetyl-L-2-aminoadipate 6-phosphate(3-) def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3." [] synonym: "N-acetyl-L-2-aminoadipate 6-phosphate" RELATED [UniProt:] synonym: "N(2)-acetyl-L-aminoadipyl-delta-phosphate" RELATED [SUBMITTER:] synonym: "(2S)-2-acetamido-6-oxo-6-(phosphonatooxy)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-alpha-aminoadipyl-delta-phosphate" RELATED [SUBMITTER:] synonym: "N-acetyl-L-2-aminoadipate 6-phosphate trianion" RELATED [ChEBI:] synonym: "C8H11NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSQUJRWIOUMROC-LURJTMIESA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:N2ACETYL-ALPHA-NP "MetaCyc" relationship: is_conjugate_base_of CHEBI:31887 is_a: CHEBI:59874 is_a: CHEBI:58945 [Term] id: CHEBI:61889 name: N(alpha)-acetyl-L-argininate def: "An N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3." [] synonym: "N(2)-acetyl-L-argininate anion" RELATED [ChEBI:] synonym: "N(alpha)-acetyl-L-argininate(1-)" RELATED [ChEBI:] synonym: "N(alpha)-acetyl-L-argininate anion" RELATED [ChEBI:] synonym: "N(2)-acetyl-L-argininate(1-)" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-5-carbamimidamidopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-L-argininate" RELATED [ChEBI:] synonym: "C8H15N4O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/p-1/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNEIUMQYRCDYCH-LURJTMIESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59874 relationship: is_conjugate_base_of CHEBI:40521 [Term] id: CHEBI:57779 name: tauropinate(1-) def: "Conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3." [] synonym: "tauropinate anion" RELATED [ChEBI:] synonym: "(2R)-2-[(2-sulfonatoethyl)ammonio]propanoate" RELATED [ChEBI:] synonym: "tauropine anion" RELATED [ChEBI:] synonym: "(2R)-2-[(2-sulfonatoethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO5S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHYQDLYSULDZSO-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16461 is_a: CHEBI:59814 is_a: CHEBI:33554 [Term] id: CHEBI:57954 name: 3-cyano-L-alaninate def: "The conjugate base of 3-cyano-L-alanine; major species at pH 7.3." [] synonym: "3-cyano-L-alaninate anion" RELATED [ChEBI:] synonym: "3-cyano-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-cyano-L-alaninate(1-)" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-cyanopropanoate" RELATED [IUPAC:] synonym: "C4H5N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC#N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXRLWGXPSRYJDZ-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:16934 [Term] id: CHEBI:224037 name: 3-sulfinato-L-alaninate(2-) def: "Dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups." [] synonym: "3-sulfinato-L-alaninate dianion" RELATED [ChEBI:] synonym: "3-sulfinato-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-sulfinatopropanoate" RELATED [IUPAC:] synonym: "C3H5NO4S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:224037 "ChEMBL COMPOUND" is_a: CHEBI:59814 is_a: CHEBI:22319 relationship: is_conjugate_base_of CHEBI:16345 relationship: is_conjugate_base_of CHEBI:61085 [Term] id: CHEBI:58005 name: N-amidino-L-aspartate(1-) def: "Conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3." [] synonym: "(2S)-2-{[amino(iminio)methyl]amino}butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N3O4" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17072 is_a: CHEBI:59814 [Term] id: CHEBI:58090 name: L-cysteate(1-) def: "Conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3." [] synonym: "L-cysteate" RELATED [ChEBI:] synonym: "L-cysteate anion" RELATED [ChEBI:] synonym: "(2R)-2-ammonio-3-sulfonatopropanoate" RELATED [IUPAC:] synonym: "(2R)-2-azaniumyl-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO5S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOYSCVBGLVSOL-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17285 is_a: CHEBI:59814 [Term] id: CHEBI:61392 name: fructoselysine 6-phosphate(1-) def: "An L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3." [] synonym: "fructose L-lysine-6-phosphate" RELATED [SUBMITTER:] synonym: "(2S)-2-azaniumyl-6-{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonatooxy)hexyl]azaniumyl}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-6-{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonatooxy)hexyl]ammonio}hexanoate" RELATED [IUPAC:] synonym: "fructosyllysine 6-phosphate(1-)" RELATED [SUBMITTER:] synonym: "fructoselysine-6-phosphate" RELATED [UniProt:] synonym: "C12H24N2O10P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZICZRZZPXBCXCE-AYHFEMFVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:59814 relationship: is_conjugate_base_of CHEBI:61437 [Term] id: CHEBI:57606 name: 5-oxoprolinate def: "The conjugate base of 5-oxoproline." [] synonym: "5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxopyrrolidine-2-carboxylate" RELATED [ChEBI:] synonym: "5-oxoprolinate anion" RELATED [ChEBI:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4135383 "Beilstein Registry Number" xref: Gmelin:327019 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16010 is_a: CHEBI:33558 [Term] id: CHEBI:59876 name: N-acyl-D-alpha-amino acid anion def: "The conjugate base of an N-acyl-D-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] synonym: "N-acyl-D-amino acid" RELATED [UniProt:] synonym: "N-acyl-D-alpha-amino acid(1-)" RELATED [ChEBI:] synonym: "C3H2NO3R2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]([*])NC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15778 is_a: CHEBI:33558 [Term] id: CHEBI:60058 name: S-acylglutathionate(1-) def: "Conjugate base of S-acylglutathionate having anionic carboxy groups and a protonated amino group; major species at pH 7.3." [] synonym: "S-acylglutathione" RELATED [UniProt:] synonym: "S-acylglutathionate anion" RELATED [ChEBI:] synonym: "C11H15N3O7SR" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:18126 [Term] id: CHEBI:58477 name: N(omega)-phosphonato-L-arginine def: "Conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens." [] synonym: "(2S)-2-ammonio-5-{[iminio(phosphonatoamino)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O5P" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCTIOCVIZPCTGO-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:18412 is_a: CHEBI:33558 [Term] id: CHEBI:57758 name: N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-) def: "The conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3." [] synonym: "(2S)-2-azaniumyl-3-[(carboxylatocarbonyl)amino]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-ammonio-3-[(carboxylatocarbonyl)amino]propanoate" RELATED [ChemIDplus:] synonym: "(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate" RELATED [ChEBI:] synonym: "C5H7N2O5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEEQFPMRODQIKX-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16399 is_a: CHEBI:33558 [Term] id: CHEBI:57773 name: N-(carboxylatomethyl)-D-alanine def: "The conjugate base of N-(carboxymethyl)-D-alanine having anionic carboxy groups and a cationic amino group; major species at pH 7.3." [] synonym: "N-(carboxylatomethyl)-D-alanine(1-)" RELATED [ChEBI:] synonym: "(2R)-2-[(carboxylatomethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(carboxylatomethyl)-D-alanine anion" RELATED [ChEBI:] synonym: "(2R)-2-[(carboxylatomethyl)ammonio]propanoate" RELATED [ChEBI:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYUPSBLFPTWJLC-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16439 is_a: CHEBI:33558 [Term] id: CHEBI:57936 name: N-acetyl-L-gamma-glutamyl phosphate(3-) def: "Trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3." [] synonym: "N-acetyl-L-gamma-glutamyl phosphate trianion" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-5-oxo-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCVIHFVSXHOPSW-YFKPBYRVSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16878 is_a: CHEBI:58945 is_a: CHEBI:33558 [Term] id: CHEBI:57948 name: 5-oxo-D-prolinate def: "The conjugate base of 5-oxo-D-proline; major species at pH 7.3." [] synonym: "5-oxo-D-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-D-prolinate(1-)" RELATED [ChEBI:] synonym: "(2R)-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-D-prolinate anion" RELATED [ChEBI:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16924 is_a: CHEBI:33558 [Term] id: CHEBI:606565 name: N-benzoylglycinate def: "The conjugate base of N-benzoylglycine; major species at pH 7.3." [] synonym: "(benzoylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzoylglycine" RELATED [UniProt:] synonym: "hippurate" RELATED [ChEBI:] synonym: "2-benzamidoacetate" RELATED [ChEBI:] synonym: "N-benzoylglycinate(1-)" RELATED [ChEBI:] synonym: "N-benzoylglycinate anion" RELATED [ChEBI:] synonym: "C9H8NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEMBL:606565 "ChEMBL COMPOUND" xref: Gmelin:329632 "Gmelin Registry Number" xref: Beilstein:3610359 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:18089 [Term] id: CHEBI:58020 name: 2-aminoacrylate def: "The conjugate base of 2-aminoacrylic acid; major species at pH 7.3." [] synonym: "2-aminoprop-2-enoate(1-)" RELATED [ChEBI:] synonym: "2-aminoprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoacrylate anion" RELATED [ChEBI:] synonym: "2-aminoprop-2-enoate anion" RELATED [ChEBI:] synonym: "alpha,beta-didehydroalaninate" RELATED [ChEBI:] synonym: "2-aminoacrylate(1-)" RELATED [ChEBI:] synonym: "2,3-didehydroalaninate" RELATED [ChEBI:] synonym: "C3H4NO2" RELATED FORMULA [ChEBI:] synonym: "NC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBOJOOOTLPNST-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17123 is_a: CHEBI:33558 [Term] id: CHEBI:58074 name: D-nopalinate(1-) def: "Conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3." [] synonym: "D-nopalinate" RELATED [ChEBI:] synonym: "D-nopalinate anion" RELATED [ChEBI:] synonym: "(2R)-2-{[(1S)-4-{[amino(iminio)methyl]amino}-1-carboxylatobutyl]azaniumyl}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19N4O6" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKYZBGVKHTLTN-NKWVEPMBSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17249 [Term] id: CHEBI:58077 name: bis-gamma-glutamylcystinate(2-) def: "Dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3." [] synonym: "bis-gamma-glutamylcystinate dianion" RELATED [ChEBI:] synonym: "5,5'-{disulfanediylbis[(1-carboxylatoethane-2,1-diyl)imino]}bis(2-aazaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N4O10S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GOZJYXJJQVGDOJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17257 [Term] id: CHEBI:58220 name: N-adenylyl-L-phenylalanate(2-) def: "A doubly-charged alpha-amino-acid anion arising from deprotonation of the carboxy and phosphate groups of N-adenylyl-L-phenylalanine; major species at pH 7.3." [] synonym: "N-adenylyl-L-phenylalanate" RELATED [ChEBI:] synonym: "5'-O-({[(1S)-1-carboxylato-2-phenylethyl]amino}phosphinato)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-adenylyl-L-phenylalanate(2-)" EXACT [ChEBI:] synonym: "C19H21N6O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t11-,12+,14+,15+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXCQKAQOLIIWJO-URQYDQELSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17648 [Term] id: CHEBI:58227 name: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) def: "An alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3." [] synonym: "(2E,4Z,7S)-7-ammonio-5-formyl-2-hydroxyocta-2,4-dienedioate" RELATED [IUPAC:] synonym: "5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion" RELATED [ChEBI:] synonym: "(2E,4Z,7S)-7-azaniumyl-5-formyl-2-hydroxyocta-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO6" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C\\C(C=O)=C\\C=C(\\O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b5-1-,7-2+/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAPFPZKGGMKELA-WEBQFGJISA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17671 [Term] id: CHEBI:58244 name: nocardicin A(1-) def: "An alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group." [] synonym: "(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[(R)-carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "nocardicin A anion" RELATED [ChEBI:] synonym: "C23H23N4O9" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b26-18-/t16-,17+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTNZOGJNVIFEBA-UPSUJEDGSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17711 is_a: CHEBI:33558 [Term] id: CHEBI:58356 name: N-phosphonato-L-lombricine(2-) def: "An alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3." [] synonym: "N-phosphonato-L-lombricine dianion" RELATED [ChEBI:] synonym: "(11S)-11-azaniumyl-3-iminio-1,1,8-trioxido-7,9-dioxa-2,4-diaza-1,8-diphosphadodecan-12-oate 1,8-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-phosphonato-L-lombricine" RELATED [ChEBI:] synonym: "C6H14N4O9P2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOYUHKALUMVCHB-BYPYZUCNSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18039 is_a: CHEBI:33558 is_a: CHEBI:58945 [Term] id: CHEBI:60895 name: D-alpha-amino acid anion synonym: "C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16733 [Term] id: CHEBI:61085 name: 3-sulfino-L-alanine (1-) def: "An alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "(2R)-2-ammonio-3-sulfinatopropanoate" RELATED [ChEBI:] synonym: "3-sulfino-L-alanine" RELATED [UniProt:] synonym: "(2R)-2-azaniumyl-3-sulfinatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO4S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3-SULFINOALANINE "MetaCyc" relationship: is_conjugate_base_of CHEBI:16345 relationship: is_conjugate_acid_of CHEBI:224037 is_a: CHEBI:33558 [Term] id: CHEBI:61974 name: 3-sulfino-L-alanine(1-) residue def: "An alpha-amino-acid residue anion derived from 3-sulfino-L-alanine(1-)." [] synonym: "C3H4NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_substituent_group_from CHEBI:61085 relationship: is_conjugate_base_of CHEBI:61967 [Term] id: CHEBI:61887 name: N-acetylglycinate def: "An alpha-amino-acid anion arising from deprotonation of the carboxy group of N-acetylglycine; major species at pH 7.3." [] synonym: "N-acetylglycinate anion" RELATED [ChEBI:] synonym: "acetylaminoacetate" RELATED [ChEBI:] synonym: "acetamidoacetate" RELATED [ChEBI:] synonym: "N-acetylglycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylglycinate(1-)" RELATED [ChEBI:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:15188038 "PubMed citation" xref: Reaxys:3904277 "Reaxys Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:40410 [Term] id: CHEBI:13941 name: carbamate def: "An amino-acid anion that has formula CH2NO2." [] synonym: "carbamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Karbamat" RELATED [ChEBI:] synonym: "Carbamat" RELATED [ChEBI:] synonym: "carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamate ion" RELATED [ChemIDplus:] synonym: "CH2NO2" RELATED FORMULA [ChEBI:] synonym: "NC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:302-11-4 "CAS Registry Number" xref: Beilstein:3903503 "Beilstein Registry Number" xref: Gmelin:239604 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28616 is_a: CHEBI:37022 [Term] id: CHEBI:49095 name: beta-amino-acid anion is_a: CHEBI:37022 [Term] id: CHEBI:49096 name: 3-aminoisobutyrate def: "A beta-amino-acid anion that has formula C4H8NO2." [] 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=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:49095 relationship: is_conjugate_base_of CHEBI:27389 [Term] id: CHEBI:18188 name: (S)-3-aminoisobutyrate alt_id: CHEBI:41058 alt_id: CHEBI:11043 alt_id: CHEBI:18745 alt_id: CHEBI:6167 alt_id: CHEBI:390 def: "A 3-aminoisobutyrate that has formula C4H8NO2." [] synonym: "L-3-aminoisobutyrate" RELATED [ChEBI:] synonym: "(S)-beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "BETA-AMINO ISOBUTYRATE" RELATED [PDBeChem:] synonym: "L-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:] synonym: "(2S)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:BIB "PDBeChem" 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 def: "A 3-aminoisobutyrate that has formula C4H8NO2." [] synonym: "(R)-beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "(2R)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:49096 relationship: is_enantiomer_of CHEBI:18188 relationship: is_conjugate_base_of CHEBI:16320 [Term] id: CHEBI:49102 name: malonamate def: "A beta-amino-acid anion that has formula C3H4NO3." [] 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=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGJMROBVSBIBKP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:49095 relationship: is_conjugate_base_of CHEBI:43991 [Term] id: CHEBI:57857 name: N-acetyl-beta-alaninate def: "Conjugate base of N-acetyl-beta-alanine; major species at pH 7.3." [] synonym: "N-acetyl-beta-alaninate(1-)" RELATED [ChEBI:] synonym: "3-acetamidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-alaninate anion" RELATED [ChEBI:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJLLAWRMBZNPMO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:49095 relationship: is_tautomer_of CHEBI:16682 [Term] id: CHEBI:57415 name: N-(carboxylatoaminomethyl)urea def: "Conjugate base of N-(carboxyaminomethyl)urea." [] synonym: "(carbamoylamino)methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCNC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEQOQFYJHRGZCD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15569 is_a: CHEBI:37022 [Term] id: CHEBI:57808 name: xanthommatin(1-) def: "Conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3." [] synonym: "xanthommatin anion" RELATED [ChEBI:] synonym: "11-(3-azaniumyl-3-carboxylatopropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12N3O8" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLAHWTNCEYYDRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37022 relationship: is_conjugate_base_of CHEBI:16550 [Term] id: CHEBI:37159 name: bromocarboxylic acid anion is_a: CHEBI:37141 is_a: CHEBI:29067 [Term] id: CHEBI:38411 name: chlorocarboxylic acid anion synonym: "chlorocarboxylic acid anions" RELATED [ChEBI:] synonym: "chlorocarboxylic acid anion" EXACT [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-) def: "A dichloromuconate(2-) that has formula C6H2Cl2O4." [] 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=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38424 [Term] id: CHEBI:38425 name: 2,5-dichloromuconate(2-) def: "A dichloromuconate(2-) that has formula C6H2Cl2O4." [] 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=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A 2,3,5-trichloro-cis,cis-muconate(1-) that has formula C6H2Cl3O4." [] 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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-TZFCGSKZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38427 relationship: is_tautomer_of CHEBI:36531 [Term] id: CHEBI:38442 name: tetrachloromuconate(2-) def: "A chlorocarboxylic acid anion that has formula C6Cl4O4." [] synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioate" RELATED [ChEBI:] 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=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38411 relationship: is_conjugate_base_of CHEBI:38437 [Term] id: CHEBI:38441 name: tetrachloro-cis,cis-muconate(2-) def: "A tetrachloromuconate(2-) that has formula C6Cl4O4." [] synonym: "tetrachloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "(2Z,4Z)-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=1S/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-" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-CCAGOZQPSA-L" RELATED InChIKey [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 dianion def: "Any dianion containing at least one carboxy group." [] synonym: "carboxylic acid dianions" RELATED [ChEBI:] synonym: "carboxylic acid dianion" EXACT [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:51029 name: nedocromil(2-) def: "A carboxylic acid dianion that has formula C19H15NO7." [] synonym: "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15NO7" RELATED FORMULA [ChEBI:] synonym: "CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4829839 "Beilstein Registry Number" is_a: CHEBI:38716 relationship: is_conjugate_base_of CHEBI:7492 [Term] id: CHEBI:59433 name: 2-phospho-L-lactate def: "The dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid." [] synonym: "2-phospho-L-lactate(2-)" RELATED [ChEBI:] synonym: "(2S)-2-phospholactate(2-)" RELATED [ChEBI:] synonym: "(2S)-2-phospholactate dianion" RELATED [ChEBI:] synonym: "2-phospho-L-lactate dianion" RELATED [ChEBI:] synonym: "(2S)-2-[(hydroxyphosphinato)oxy]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-phospholactate" RELATED [ChEBI:] synonym: "C3H5O6P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSZRNWHGZPKNKY-REOHCLBHSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:18260642 "PubMed citation" xref: Beilstein:3669296 "Beilstein Registry Number" is_a: CHEBI:38716 relationship: is_conjugate_base_of CHEBI:45013 is_a: CHEBI:58945 [Term] id: CHEBI:38717 name: carboxylic acid trianion def: "A trianion containing at least one carboxy group." [] synonym: "carboxylic acid trianions" RELATED [ChEBI:] synonym: "carboxylic acid trianion" EXACT [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:59435 name: L-lactyl-2-diphospho-5'-guanosine(3-) def: "The trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine." [] synonym: "(2S)-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] synonym: "(S)-lactyl-2-diphospho-5'-guanosine(3-)" RELATED [ChEBI:] synonym: "(2S)-lactyl-2-diphospho-5'-guanosine(3-)" RELATED [ChEBI:] synonym: "5'-O-[({[(1S)-1-carboxylatoethoxy]phosphinato}oxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] synonym: "(S)-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] synonym: "L-lactyl-2-diphospho-5'-guanosine" RELATED [UniProt:] synonym: "C13H16N5O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAIRGSHHKMPRGE-LJRSMJOYSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:18260642 "PubMed citation" is_a: CHEBI:38717 relationship: is_conjugate_base_of CHEBI:59436 is_a: CHEBI:58945 [Term] id: CHEBI:50690 name: atorvastatin(1-) def: "A carboxylic acid anion that has formula C33H34FN2O5." [] synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H34FN2O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:39548 [Term] id: CHEBI:50897 name: cefalotin(1-) def: "A carboxylic acid anion that has formula C16H15N2O6S2." [] synonym: "C16H15N2O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIURVHNZVLADCM-IUODEOHRSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4165215 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:124991 is_a: CHEBI:29067 [Term] id: CHEBI:52440 name: cephalosporin carboxylic acid anion synonym: "cephalosporincarboxylate" RELATED [ChEBI:] synonym: "cephalosporin carboxylate" RELATED [ChEBI:] synonym: "cephalosporin carboxylates" RELATED [ChEBI:] synonym: "cephalosporin carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:52439 name: cefmetazole(1-) def: "A cephalosporin carboxylic acid anion that has formula C15H16N7O5S3." [] synonym: "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16N7O5S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNBUBQHDYVFSQF-HIFRSBDPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5406422 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3489 [Term] id: CHEBI:52441 name: cefonicid(2-) def: "A cephalosporin carboxylic acid anion that has formula C18H16N6O8S3." [] synonym: "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C18H16N6O8S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8372103 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3491 [Term] id: CHEBI:53652 name: cefamandole(1-) def: "A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side groups." [] synonym: "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C18H17N6O5S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4896877 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3480 [Term] id: CHEBI:53655 name: cefoxitin(1-) def: "A cephalosporin carboxylate anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side groups." [] synonym: "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4045290 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:209807 [Term] id: CHEBI:53657 name: cefazolin(1-) def: "A cephalosporin carboxylate anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." [] synonym: "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N8O4S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4241223 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:474053 [Term] id: CHEBI:53658 name: ceftriaxone(1-) def: "A cephalosporin carboxylate anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side groups." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17N8O7S3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7066100 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:29007 [Term] id: CHEBI:53669 name: cefadroxil(1-) def: "A cephalosporin carboxylate anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side chain." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOEGTKLJZSQCCD-UEKVPHQBSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3479 [Term] id: CHEBI:53670 name: cefotaxime(1-) def: "A cephalosporin carboxylate anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] synonym: "(6R,7R)-3-(acetoxymethyl)-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-carboxylate" RELATED [IUPAC:] synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N5O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1794119 "Gmelin Registry Number" xref: Beilstein:8174207 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:204928 [Term] id: CHEBI:53676 name: ceftazidime(1-) def: "A cephalosporin carboxylate anion having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "C22H21N6O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6630563 "Beilstein Registry Number" xref: Gmelin:1795652 "Gmelin Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3508 [Term] id: CHEBI:58415 name: deacetoxycephalosporin C(1-) def: "Conjugate base of deacetoxycephalosporin C" [] synonym: "(6R,7R)-7-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N3O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQIJOYQWYKBOW-JWKOBGCHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18229 is_a: CHEBI:52440 [Term] id: CHEBI:59214 name: cefpiramide(1-) def: "The anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide." [] synonym: "7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cefpiramide anion" RELATED [ChemIDplus:] synonym: "C25H23N8O7S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/t17-,18-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:59213 [Term] id: CHEBI:59217 name: cephapirin(1-) def: "The anion of cephapirin obtained by removal of a proton form the carboxylic acid group." [] synonym: "cephapirin anion" RELATED [ChEBI:] synonym: "7-(pyrid-4-ylthioacetamido)cephalosporanate" RELATED [ChEBI:] synonym: "(6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChEBI:] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16N3O6S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4894074 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:554446 [Term] id: CHEBI:59392 name: cephalexin(1-) def: "The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cephalexin anion" RELATED [ChEBI:] synonym: "cefalexin(1-)" RELATED [ChEBI:] synonym: "cefalexin anion" RELATED [ChEBI:] synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16N3O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H17N3O4S/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/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8358366 "Beilstein Registry Number" is_a: CHEBI:52440 relationship: is_conjugate_base_of CHEBI:3534 [Term] id: CHEBI:57511 name: cephalosporin C(1-) def: "Conjugate base of cephalosporin C." [] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cephalosporin C anion" RELATED [ChEBI:] synonym: "C16H20N3O8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t9-,11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKIDJSKDBPKTQ-GLXFQSAKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15776 is_a: CHEBI:52440 [Term] id: CHEBI:58366 name: deacetylcephalosporin C(1-) def: "A cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3." [] synonym: "(6R,7R)-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "deacetylcephalosporin C anion" RELATED [ChEBI:] synonym: "C14H18N3O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWCFYHBHOFBVIV-JWKOBGCHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18065 is_a: CHEBI:52440 [Term] id: CHEBI:52836 name: eosin YS(2-) def: "An anionic fluorescin compound having bromo substituents in the 2-, 4-, 5- and 7-positions." [] synonym: "2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H6Br4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZXGXVQWEUFULR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:1443944 "Beilstein Registry Number" xref: Gmelin:350839 "Gmelin Registry Number" is_a: CHEBI:37141 relationship: has_role CHEBI:51217 is_a: CHEBI:29067 [Term] id: CHEBI:53664 name: dehydroglycinate def: "The carboxylate anion of 1,2-didehydroglycine." [] synonym: "iminoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-iminoacetate" RELATED [UniProt:] synonym: "C2H2NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C=N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVMUHOAONWHJBV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5422879 "Beilstein Registry Number" is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:53647 [Term] id: CHEBI:55358 name: (R)-piperazine-2-carboxylate def: "Conjugate base of (R)-piperazine-2-carboxylic acid." [] synonym: "(2R)-piperazine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-SCSAIBSYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:55357 relationship: is_enantiomer_of CHEBI:55393 relationship: is_conjugate_base_of CHEBI:58917 [Term] id: CHEBI:55393 name: (S)-piperazine-2-carboxylate synonym: "[O-]C(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:55392 relationship: is_enantiomer_of CHEBI:55358 relationship: is_conjugate_base_of CHEBI:58920 [Term] id: CHEBI:58258 name: N-tetradecanoylglycylpeptide(1-) def: "The monoanion formed by deprotonation of the terminal carboxy group of a N-tetradecanoylglycylpeptide." [] synonym: "C16H30NO3(C2H2NOR)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17739 is_a: CHEBI:29067 [Term] id: CHEBI:58364 name: N(alpha)-acetylpeptide(1-) def: "The monoanion formed by deprotonation of the terminal carboxy group of an N(alpha)-acetylpeptide." [] synonym: "C8H13N2O4" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18061 is_a: CHEBI:29067 [Term] id: CHEBI:44515 name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate def: "Conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid." [] synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N2O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAYGJFACOIKJCT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:NPC "PDBeChem" is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:44604 [Term] id: CHEBI:59140 name: precorrin carboxylic acid anion def: "An anionic compound arising from deprotonation of one or more of the carboxyl groups in a precorrin derivative." [] synonym: "precorrin carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:58532 name: precorrin-6Y(6-) def: "Hexaanion of precorrin-6Y." [] synonym: "C44H50N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\[NH2+][C@@](C)([C@@H]5N=C(\\C=C([NH2+]1)\\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWRSYSRVTYBWJV-WFECKALKSA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 relationship: is_conjugate_base_of CHEBI:27858 [Term] id: CHEBI:58522 name: precorrin-3B(7-) def: "Heptacarboxylate anion of precorrin-3B." [] synonym: "3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxylatoethyl)-3,8,17-tris(carboxylatomethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H43N4O17" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(O)c2[nH]c(Cc3[nH]c(\\C=C4/N=C(/C=C5\\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJHZYYJBHKAUHS-NXWQJPGNSA-G" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27711 is_a: CHEBI:59140 [Term] id: CHEBI:58518 name: precorrin-5(8-) def: "Octacarboxylate anion of precorrin-5." [] synonym: "3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H46N4O17" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-8/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUPXZNRNMLYOGK-FNFWWFRLSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27630 is_a: CHEBI:59140 [Term] id: CHEBI:58513 name: precorrin-6X(8-) def: "Octacarboxylate anion of precorrin-6X." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H46N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H54N4O16/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/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-8/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOHWQLUTRKYCGZ-YTMGQXKNSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27513 is_a: CHEBI:59140 [Term] id: CHEBI:58536 name: hydrogenobyrinic acid a,c-diamide(4-) def: "Tetraanion of hydrogenobyrinic acid a,c-diamide" [] synonym: "C45H58N6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMDOVLPFPOLFZ-IPUCCYEASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27914 is_a: CHEBI:59140 [Term] id: CHEBI:58537 name: cob(II)yrinic acid a,c diamide(4-) def: "Tetraanion of cob(II)yrinic acid a,c diamide." [] synonym: "C45H56CoN6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+])[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IADMSJRJSGLGJI-OKJGWHJPSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27937 is_a: CHEBI:59140 [Term] id: CHEBI:58561 name: precorrin-3A(7-) def: "Heptaanion of precorrin-3A." [] synonym: "C43H43N4O16" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C2\\[NH2+]\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AILJETHLKULYHE-IHDLTXBCSA-G" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 relationship: is_conjugate_base_of CHEBI:28307 [Term] id: CHEBI:58575 name: cob(I)yrinate a,c diamide(5-) def: "Pentaanion of cob(I)yrinic acid a,c diamide." [] synonym: "C45H56CoN6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co])[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKLHEMWEQJCPPF-OKJGWHJPSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28531 is_a: CHEBI:59140 [Term] id: CHEBI:58581 name: precorrin-8X(7-) def: "Heptaanion of precorrin-8X." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H53N4O14" RELATED FORMULA [ChEBI:] synonym: "CC1C2=N[C@@](C)(CC3=N\\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZFSMEIXUSJY-FKUSVXTQSA-G" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28629 is_a: CHEBI:59140 [Term] id: CHEBI:58827 name: precorrin-2(7-) def: "Heptaanionic form of precorrin-2." [] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "precorrin-2 heptaanion" RELATED [ChEBI:] synonym: "C42H41N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\[NH2+]2)[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=1S/C42H48N4O16/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/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIIYZQTTMKFAU-ZNLOQLQNSA-G" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50602 is_a: CHEBI:59140 [Term] id: CHEBI:58893 name: precorrin-1(8-) def: "Octaanion of precorrin-1 arising from global deprotonation of the carboxy groups." [] synonym: "precorrin-1 octaanion" RELATED [ChEBI:] synonym: "3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H38N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N/C1=C\\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJLVUWULFKHGFB-NZCAJUPMSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52469 is_a: CHEBI:59140 [Term] id: CHEBI:60053 name: cobalt-precorrin-2(6-) def: "Hexaanion of cobalt-precorrin-2 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-2" RELATED [UniProt:] synonym: "cobalt-precorrin-2 hexaanion" RELATED [ChEBI:] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H38CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H47N4O16.Co/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;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+4/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPWUMPIBDRUCPS-HZUOBFSFSA-E" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:3790 is_a: CHEBI:59140 [Term] id: CHEBI:60060 name: cobalt-precorrin-3(6-) def: "Hexaanion of cobalt-precorrin-3 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-3" RELATED [UniProt:] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H40CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+4/p-9/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXMGUHGNWRKQHH-LPFAUARPSA-E" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:3791 is_a: CHEBI:59140 [Term] id: CHEBI:60061 name: cobalt-precorrin-4(5-) def: "Pentaanion of cobalt-precorrin-4 having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-4" RELATED [UniProt:] synonym: "3,3',3'',3'''-{[(2S,3S,7S,11S,17R)-1-(1-hydroxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(9-)}cobaltate(5-) 1(1),2(1)-delta-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt-precorrin-4 pentaanion" RELATED [ChEBI:] synonym: "C44H43CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+4/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQCSKTPDNIOPRC-QTESGACZSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:3792 is_a: CHEBI:59140 [Term] id: CHEBI:60062 name: cobalt-precorrin-5A(3-) def: "Trianion of cobalt-precorrin-5A having anionic carboxy groups and three of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-5A" RELATED [UniProt:] synonym: "C45H46CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@@]6(C)C(CC([O-])=O)=C(CCC([O-])=O)C7=[N+]6[Co+]55N3C12C1=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C7)=[N+]51)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h17,21,24H,6-16,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+5/p-8/t21?,24-,41-,42+,43+,44+,45?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRSJOMCGWADJFR-IBAGIMPYSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52488 is_a: CHEBI:59140 [Term] id: CHEBI:60063 name: cobalt-precorrin-5B(6-) def: "Hexaanion of cobalt-precorrin-5B having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-precorrin-5B" RELATED [UniProt:] synonym: "C43H42CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+4/p-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXJUARDSMNQWOM-NXQAVURYSA-D" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52489 is_a: CHEBI:59140 [Term] id: CHEBI:60064 name: cobalt-precorrin-6A(4-) def: "Tetraanion of cobalt-precorrin-6A having anionic carboxy groups and three of the pyrrole nitrogens protonated together with a positively charged central cobalt atom; major species at pH 7.3." [] synonym: "cobalt-precorrin-6A" RELATED [UniProt:] synonym: "C44H45CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CCC([O-])=O)C(CC([O-])=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co+]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H54N4O16.Co/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;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+5/p-9/t23-,40-,41+,42+,43+,44+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQAQOHOJRKPIAI-IICGDJHVSA-E" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:3794 is_a: CHEBI:59140 [Term] id: CHEBI:57769 name: precorrin-4(8-) def: "Octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3." [] synonym: "precorrin-4 octaanion" RELATED [ChEBI:] synonym: "3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" RELATED [ChEBI:] synonym: "C44H44N4O17" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C12N\\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOBDBIPWYQGVMM-VLMJWMIZSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16430 is_a: CHEBI:59140 [Term] id: CHEBI:58323 name: hydrogenobyrinate(6-) def: "A precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3." [] synonym: "hydrogenobyrinate hexaanion" RELATED [ChEBI:] synonym: "C45H54N4O14" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-6/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMATQFDUQLSCD-IPUCCYEASA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17926 is_a: CHEBI:59140 [Term] id: CHEBI:59360 name: hexacarboxylic acid anion is_a: CHEBI:29067 [Term] id: CHEBI:59227 name: mellitic acid hexaanion def: "The hexacarboxylate anion of mellitic acid." [] synonym: "benzene-1,2,3,4,5,6-hexacarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "mellitic acid(6-)" RELATED [ChEBI:] synonym: "mellitate" RELATED [ChEBI:] synonym: "mellitate(6-)" RELATED [ChEBI:] synonym: "C12O12" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=YDSWCNNOKPMOTP-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:338460 "Gmelin Registry Number" xref: Beilstein:3919333 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:41089 is_a: CHEBI:59360 [Term] id: CHEBI:58803 name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate def: "Conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid." [] synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "(7alpha,12alpha)-7,12-dihydroxy-3-oxochol-4-en-24-oate" RELATED [ChEBI:] synonym: "C24H35O5" 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-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZUMXQCSMJCDDC-DFQOQHGMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49269 is_a: CHEBI:50160 is_a: CHEBI:29067 [Term] id: CHEBI:58804 name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate def: "Conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid." [] synonym: "12alpha-hydroxy-3-oxochola-4,6-dien-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H33O4" RELATED FORMULA [ChEBI:] 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=1S/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)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJVAMCYXFUWMLS-QUPGBHKMSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49270 is_a: CHEBI:29067 is_a: CHEBI:50160 [Term] id: CHEBI:60071 name: ertapenem(1-) def: "The mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem." [] synonym: "C22H24N3O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/t9-,10-,13+,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:8177331 "Beilstein Registry Number" is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:404903 [Term] id: CHEBI:60268 name: phosphonatoformate def: "The trianion resulting from the removal of three protons from phosphonoformic acid." [] synonym: "dioxidophosphanecarboxylate oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "foscarnet(3-)" RELATED [ChEBI:] synonym: "CO5P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJAOAACCNHFJAH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:127780 [Term] id: CHEBI:60774 name: porfimer anion def: "The anion resulting from the removal of a proton from evry carboxylic acid group of porfimer, a mixture of oligomers formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2." [] is_a: CHEBI:29067 relationship: is_conjugate_base_of CHEBI:60652 [Term] id: CHEBI:60909 name: (2S)-ethylmalonyl-CoA(5-) def: "An acyl-CoA oxoanion derived from (2S)-ethylmalonyl-CoA by removal of the carboxylic acid proton and all of the phosphate protons." [] synonym: "(2S)-2-ethylmalonyl-CoA(5-)" RELATED [ChEBI:] synonym: "(S)-ethylmalonyl-CoA(5-)" RELATED [ChEBI:] synonym: "(2S)-ethylmalonyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxylatobutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ethylmalonyl coenzyme A(5-)" RELATED [ChEBI:] synonym: "(2S)-ethylmalonyl coenzyme A(5-)" RELATED [ChEBI:] synonym: "(S)-2-ethylmalonyl-CoA(5-)" RELATED [ChEBI:] synonym: "C26H37N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC[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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUGZQVCBBBEZQE-UQCJFRAESA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:19458256 "PubMed citation" xref: CiteXplore:17548827 "PubMed citation" is_a: CHEBI:29067 is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:60907 [Term] id: CHEBI:43074 name: (3S)-3-hydroxy-3-methylglutaryl-CoA(5-) def: "An acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA." [] synonym: "3-HYDROXY-3-METHYLGLUTARYL-COENZYME A" RELATED [PDBeChem:] synonym: "C27H39N7O20P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CABVTRNMFUVUDM-VRHQGPGLSA-I" RELATED InChIKey [ChEBI:] xref: ChEBI:3-HYDROXY-3-METHYL-GLUTARYL-COA "MetaCyc" xref: PDBeChem:HMG "PDBeChem" is_a: CHEBI:29067 is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:61659 [Term] id: CHEBI:61812 name: 6-(O-phosphocholine)oxyhexanoate(1-) synonym: "C[N+](C)(C)CCOP([O-])(=O)OCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOEUIJHOOHSYPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36700 is_a: CHEBI:29067 is_a: CHEBI:58944 relationship: is_conjugate_base_of CHEBI:61811 relationship: is_conjugate_base_of CHEBI:61810 [Term] id: CHEBI:37191 name: silicon oxoanion is_a: CHEBI:37190 is_a: CHEBI:35406 [Term] id: CHEBI:29380 name: disilicate(6-) def: "A silicon oxoanion that has formula O7Si2." [] synonym: "disilicate" RELATED [IUPAC:] synonym: "[Si2O7](6-)" RELATED [IUPAC:] synonym: "mu-oxido-bis(trioxidosilicate)(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Disilikat" RELATED [ChEBI:] synonym: "pyrosilicate" RELATED [ChEBI:] synonym: "[O3SiOSiO3](6-)" RELATED [IUPAC:] synonym: "O7Si2" RELATED FORMULA [ChEBI:] synonym: "[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O7Si2/c1-8(2,3)7-9(4,5)6/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=KUDCBYUNCUYIDU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:326578 "Gmelin Registry Number" is_a: CHEBI:33327 is_a: CHEBI:37191 [Term] id: CHEBI:29381 name: metasilicate def: "A silicon oxoanion that has formula O10Si3." [] synonym: "-(-SiO3-)-n(2n-)" RELATED [IUPAC:] synonym: "catena-poly[dioxidosilicate-mu-oxido(2-)]" EXACT IUPAC_NAME [IUPAC:] synonym: "metasilicate" EXACT [IUPAC:] synonym: "O10Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/q-8" RELATED InChI [ChEBI:] synonym: "InChIKey=FFQBWYTWHOTQFS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33327 is_a: CHEBI:37191 [Term] id: CHEBI:48123 name: silicate ion is_a: CHEBI:37191 [Term] id: CHEBI:29241 name: silicate(4-) def: "A silicate ion that has formula O4Si." [] synonym: "Silikat" RELATED [ChEBI:] synonym: "silicate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiO4](4-)" RELATED [IUPAC:] synonym: "SiO4(4-)" RELATED [IUPAC:] synonym: "orthosilicate" RELATED [ChEBI:] synonym: "tetraoxidosilicate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Orthosilikat" RELATED [ChEBI:] synonym: "O4Si" RELATED FORMULA [ChEBI:] synonym: "[O-][Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O4Si/c1-5(2,3)4/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BPQQTUXANYXVAA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:1838 "MolBase" xref: ChemIDplus:17181-37-2 "CAS Registry Number" 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-) def: "A silicate ion that has formula H3O4Si." [] synonym: "hydrogen(tetraoxidosilicate)(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSiO4(3-)" RELATED [IUPAC:] synonym: "hydrogensilicate" RELATED [IUPAC:] synonym: "hydroxidotrioxidosilicate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiO3(OH)](3-)" RELATED [IUPAC:] synonym: "hydrogen orthosilicate" RELATED [ChEBI:] synonym: "hydrogen silicate" RELATED [ChEBI:] synonym: "H3O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO4Si/c1-5(2,3)4/h1H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXFLGHKCCDDCPJ-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A silicate ion that has formula H2O4Si." [] synonym: "[SiO2(OH)2](2-)" RELATED [IUPAC:] synonym: "H2SiO4(2-)" RELATED [IUPAC:] synonym: "dihydrogensilicate" RELATED [IUPAC:] synonym: "dihydroxidodioxidosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen silicate" RELATED [ChEBI:] synonym: "dihydrogen(tetraoxidosilicate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen orthosilicate" RELATED [ChEBI:] synonym: "H2O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Si/c1-5(2,3)4/h1-2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CEZYDDDHSRIKKZ-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A silicate ion that has formula H3O4Si." [] synonym: "H3SiO4(-)" RELATED [IUPAC:] synonym: "trihydrogen silicate" RELATED [ChEBI:] synonym: "trihydrogen orthosilicate" RELATED [ChEBI:] synonym: "trihydrogen(tetraoxidosilicate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogensilicate" RELATED [IUPAC:] synonym: "trihydroxidooxidosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiO(OH)3](-)" RELATED [IUPAC:] synonym: "H3O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)(O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4Si/c1-5(2,3)4/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPJHDISCEXZBKC-UHFFFAOYSA-N" RELATED InChIKey [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 oxoanion synonym: "halogen oxoanion" EXACT [ChEBI:] synonym: "halogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:24471 [Term] id: CHEBI:33437 name: chlorine oxoanion synonym: "chlorine oxoanion" EXACT [ChEBI:] synonym: "chlorine oxoanions" 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 def: "A chlorine oxoanion that has formula ClO3." [] synonym: "ClO3(-)" RELATED [IUPAC:] synonym: "trioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO3](-)" RELATED [ChEBI:] synonym: "chlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "CHLORATE ION" RELATED [PDBeChem:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14866-68-3 "CAS Registry Number" xref: Gmelin:1491 "Gmelin Registry Number" xref: PDBeChem:LCO "PDBeChem" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:17322 [Term] id: CHEBI:17441 name: chlorite alt_id: CHEBI:13971 def: "A chlorine oxoanion that has formula ClO2." [] synonym: "[ClO2](-)" RELATED [ChEBI:] synonym: "dioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2(-)" RELATED [IUPAC:] synonym: "chlorite" EXACT [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBWCMBCROVPCKQ-UHFFFAOYSA-M" RELATED InChIKey [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:49705 alt_id: CHEBI:29220 def: "A chlorine oxoanion that has formula ClO4." [] synonym: "PERCHLORATE ION" RELATED [PDBeChem:] synonym: "perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO4](-)" RELATED [MolBase:] synonym: "tetraoxochlorate(1-)" RELATED [IUPAC:] synonym: "Chlorat(VII)" RELATED [ChEBI:] synonym: "Perchlorat" RELATED [ChEBI:] synonym: "tetraoxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO4(-)" RELATED [IUPAC:] synonym: "tetraoxochlorate(VII)" RELATED [IUPAC:] synonym: "ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLTRZXGMWDSKGL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:LCP "PDBeChem" xref: Gmelin:2136 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14797-73-0 "CAS Registry Number" xref: MolBase:1883 "MolBase" xref: ChemIDplus:14797-73-0 "CAS Registry Number" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:29221 [Term] id: CHEBI:29222 name: hypochlorite def: "A chlorine oxoanion that has formula ClO." [] synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypochlorit" RELATED [ChEBI:] synonym: "ClO(-)" RELATED [IUPAC:] synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC:] synonym: "[ClO](-)" RELATED [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/ClO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQYVRQLZKVEZGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:682 "Gmelin Registry Number" xref: ChemIDplus:14380-61-1 "CAS Registry Number" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:24757 is_a: CHEBI:37750 [Term] id: CHEBI:33444 name: bromine oxoanion synonym: "bromine oxoanion" EXACT [ChEBI:] synonym: "bromine oxoanions" RELATED [ChEBI:] is_a: CHEBI:33443 is_a: CHEBI:22928 [Term] id: CHEBI:29223 name: bromate def: "A bromine oxoanion that has formula BrO3." [] synonym: "BrO3(-)" RELATED [IUPAC:] synonym: "bromate" EXACT [IUPAC:] synonym: "[BrO3](-)" RELATED [ChEBI:] synonym: "trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromat" RELATED [ChEBI:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "[O-]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDBWCPKPHAZSM-UHFFFAOYSA-M" RELATED InChIKey [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 [Term] id: CHEBI:22923 name: bromate salts def: "Any bromine oxoanion having bromate as the anionic component." [] synonym: "bromates" RELATED [ChEBI:] synonym: "bromate salt" RELATED [ChEBI:] synonym: "Bromatsalze" RELATED [ChEBI:] synonym: "Bromatsalz" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:49382 relationship: has_part CHEBI:29223 is_a: CHEBI:33444 [Term] id: CHEBI:29248 name: bromite def: "A bromine oxoanion that has formula BrO2." [] 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=1S/BrHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKSMCEUSSQTGBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:29247 [Term] id: CHEBI:29246 name: perbromate def: "A bromine oxoanion that has formula BrO4." [] 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=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLYCMZGLHLKPPU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2253 "Gmelin Registry Number" is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:29245 [Term] id: CHEBI:29250 name: hypobromite def: "A bromine oxoanion that has formula BrO." [] synonym: "oxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hypobromite" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypobromit" RELATED [ChEBI:] synonym: "[BrO](-)" RELATED [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "[O-]Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BrO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGJLWPGRMCADHB-UHFFFAOYSA-N" RELATED InChIKey [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 oxoanion synonym: "iodine oxoanion" EXACT [ChEBI:] synonym: "iodine oxoanions" RELATED [ChEBI:] is_a: CHEBI:33443 is_a: CHEBI:24860 [Term] id: CHEBI:29226 name: iodate def: "An iodine oxoanion that has formula IO3." [] synonym: "iodate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3(-)" RELATED [IUPAC:] synonym: "[IO3](-)" RELATED [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "[O-]I(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICIWUVCWSCSTAQ-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An iodine oxoanion that has formula IO2." [] synonym: "IO2(-)" RELATED [IUPAC:] synonym: "iodite" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO2](-)" RELATED [ChEBI:] synonym: "dioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "[O-]I=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPSOCQMBCNWFR-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An iodine oxoanion that has formula IO4." [] synonym: "PERIODATE" EXACT [PDBeChem:] synonym: "tetraoxoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoiodate(VII)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO4(-)" RELATED [IUPAC:] synonym: "periodate" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO4](-)" RELATED [MolBase:] synonym: "tetraoxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO4" RELATED FORMULA [ChEBI:] synonym: "[O-]I(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHIWWQKSHDUIBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:PEJ "PDBeChem" xref: Gmelin:2025 "Gmelin Registry Number" xref: MolBase:1637 "MolBase" xref: ChemIDplus:15056-35-6 "CAS Registry Number" is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:29149 [Term] id: CHEBI:35769 name: pentaoxoiodate(3-) synonym: "pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(dioxido-lambda(7)-iodanetriyl)trioxidanide" RELATED [ChEBI:] synonym: "pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "[IO5](3-)" RELATED [ChEBI:] synonym: "IO5(3-)" RELATED [IUPAC:] synonym: "IO5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33445 [Term] id: CHEBI:29912 name: (SPY-5)-pentaoxoiodate(3-) def: "A pentaoxoiodate(3-) that has formula IO5." [] synonym: "[IO5](3-)" RELATED [MolBase:] synonym: "(SPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "IO5" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SWXNPWCXBRAIOF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:933 "MolBase" xref: Gmelin:324254 "Gmelin Registry Number" is_a: CHEBI:35769 [Term] id: CHEBI:35773 name: (TBPY-5)-pentaoxoiodate(3-) def: "A pentaoxoiodate(3-) that has formula IO5." [] synonym: "(TBPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "(TBPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO5" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SWXNPWCXBRAIOF-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:324253 "Gmelin Registry Number" is_a: CHEBI:35769 [Term] id: CHEBI:35775 name: orthoperiodate ion synonym: "orthoperiodate anions" RELATED [ChEBI:] synonym: "orthoperiodate" RELATED [ChEBI:] synonym: "orthoperiodate ions" RELATED [ChEBI:] is_a: CHEBI:33445 [Term] id: CHEBI:33446 name: orthoperiodate(1-) def: "An orthoperiodate ion that has formula H4IO6." [] synonym: "tetrahydroxidodioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO2(OH)4](-)" RELATED [IUPAC:] synonym: "H4IO6(-)" RELATED [IUPAC:] synonym: "tetrahydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "H4IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)(O)(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "An orthoperiodate ion that has formula H3IO6." [] synonym: "trihydroxidotrioxidoiodate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO3(OH)3](2-)" RELATED [IUPAC:] synonym: "H3IO6(2-)" RELATED [IUPAC:] synonym: "trihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)(O)([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "An orthoperiodate ion that has formula H2IO6." [] synonym: "H2IO6(3-)" RELATED [IUPAC:] synonym: "dihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidotetraoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO4(OH)2](3-)" RELATED [IUPAC:] synonym: "H2IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-K" RELATED InChIKey [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-) def: "An orthoperiodate ion that has formula HIO6." [] synonym: "hydroxidopentaoxidoiodate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO6(4-)" RELATED [IUPAC:] synonym: "hydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO5(OH)](4-)" RELATED [IUPAC:] synonym: "HIO6" RELATED FORMULA [ChEBI:] synonym: "OI([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-J" RELATED InChIKey [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-) def: "An orthoperiodate ion that has formula IO6." [] synonym: "hexaoxidoiodate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO6](5-)" RELATED [IUPAC:] synonym: "IO6" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-UHFFFAOYSA-I" RELATED InChIKey [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-) def: "An iodine oxoanion that has formula I2O9." [] 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(4-)" RELATED [IUPAC:] synonym: "I2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]I12([O-])(=O)OI([O-])([O-])(=O)(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RVYSMQOJSHVIJL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:328157 "Gmelin Registry Number" is_a: CHEBI:33445 [Term] id: CHEBI:29232 name: hypoiodite def: "An iodine oxoanion that has formula IO." [] synonym: "Hypoiodit" RELATED [ChEBI:] synonym: "hypoiodite" EXACT [IUPAC:] synonym: "[IO](-)" RELATED [IUPAC:] synonym: "oxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "[O-]I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAUNBWYUJICUKP-UHFFFAOYSA-N" RELATED InChIKey [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 oxoanion synonym: "fluorine oxoanions" RELATED [ChEBI:] synonym: "fluorine oxoanion" EXACT [ChEBI:] is_a: CHEBI:24062 is_a: CHEBI:33443 [Term] id: CHEBI:47861 name: dioxidofluorate(1-) def: "A fluorine oxoanion that has formula FO2." [] synonym: "fluoroniumdiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "OFO(-)" RELATED [ChEBI:] synonym: "dioxidofluorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FO2](-)" RELATED [ChEBI:] synonym: "FO2" RELATED FORMULA [ChEBI:] synonym: "[O-][F+][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FO2/c2-1-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIFGGXCWBKFDEW-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A fluorine oxoanion that has formula FO." [] synonym: "FO(-)" RELATED [IUPAC:] synonym: "fluoridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hypofluorite" EXACT IUPAC_NAME [IUPAC:] synonym: "FO anion" RELATED [NIST Chemistry WebBook:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "[O-]F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/FO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMUWIFNDNXXSQA-UHFFFAOYSA-N" RELATED InChIKey [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 oxoanion synonym: "pnictogen oxoanion" EXACT [ChEBI:] synonym: "pnictogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:33302 [Term] id: CHEBI:33458 name: nitrogen oxoanion synonym: "oxoanions of nitrogen" RELATED [ChEBI:] synonym: "nitrogen oxoanion" EXACT [ChEBI:] synonym: "nitrogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:51143 [Term] id: CHEBI:16301 name: nitrite alt_id: CHEBI:7585 alt_id: CHEBI:14658 alt_id: CHEBI:44396 def: "A nitrogen oxoanion that has formula NO2." [] synonym: "NO2(-)" RELATED [IUPAC:] synonym: "nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "[NO2](-)" RELATED [IUPAC:] synonym: "nitrite anion" RELATED [ChemIDplus:] synonym: "dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrit" RELATED [ChEBI:] synonym: "dioxonitrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrous acid, ion(1-)" RELATED [ChemIDplus:] synonym: "nitrite(1-)" RELATED [ChemIDplus:] synonym: "Nitrite" EXACT [KEGG COMPOUND:] synonym: "NITRITE ION" RELATED [PDBeChem:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOVCWXUNBOPUCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:977 "Gmelin Registry Number" xref: ChemIDplus:14797-65-0 "CAS Registry Number" xref: NIST Chemistry WebBook:14797-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C00088 "KEGG COMPOUND" xref: PDBeChem:NO2 "PDBeChem" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:25567 [Term] id: CHEBI:46648 name: nitrite salts is_a: CHEBI:25549 relationship: has_part CHEBI:16301 [Term] id: CHEBI:17632 name: nitrate alt_id: CHEBI:14654 alt_id: CHEBI:44487 def: "A nitrogen oxoanion that has formula NO3." [] synonym: "[NO3](-)" RELATED [IUPAC:] synonym: "nitrate(1-)" RELATED [ChemIDplus:] synonym: "nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3(-)" RELATED [IUPAC:] synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "NITRATE ION" RELATED [PDBeChem:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O-][N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO3/c2-1(3)4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHNBFGGVMKEFGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1574 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14797-55-8 "CAS Registry Number" xref: ChemIDplus:14797-55-8 "CAS Registry Number" xref: Beilstein:3587575 "Beilstein Registry Number" xref: PDBeChem:NO3 "PDBeChem" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:48107 [Term] id: CHEBI:29270 name: peroxynitrate def: "A nitrogen oxoanion that has formula NO4." [] synonym: "peroxynitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NO2(OO)](-)" RELATED [IUPAC:] synonym: "dioxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "azoperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NO4](-)" RELATED [IUPAC:] synonym: "NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO4/c2-1(3)5-4/h4H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:29271 [Term] id: CHEBI:25941 name: peroxynitrite def: "A nitrogen oxoanion that has formula NO3." [] synonym: "[NO(OO)](-)" RELATED [IUPAC:] synonym: "azoperoxoite" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxynitrite" EXACT [IUPAC:] synonym: "oxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]ON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HNO3/c2-1-4-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMFNMSMUKZHDEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:674445 "Gmelin Registry Number" xref: ChemIDplus:19059-14-4 "CAS 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:29274 alt_id: CHEBI:33460 def: "A nitrogen oxoanion that has formula HN2O2." [] synonym: "1-hydrido-2,3-diazy-1,4-dioxy-[4]catenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[HN2O2](-)" RELATED [IUPAC:] synonym: "2-hydroxydiazene-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxido-1kappaO-oxido-2kappaO-dinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[HON=NO](-)" RELATED [IUPAC:] synonym: "hydroxydiazenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidodinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2O2" RELATED FORMULA [ChEBI:] synonym: "ON=N[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMHSPWHNQRFNR-UHFFFAOYSA-M" RELATED InChIKey [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:14427 alt_id: CHEBI:5838 def: "A nitrogen oxoanion that has formula N2O2." [] synonym: "bis(oxidonitrate)(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N2O2](2-)" RELATED [IUPAC:] synonym: "[ON=NO](2-)" RELATED [IUPAC:] synonym: "2,3-diazy-1,4-dioxy-[4]catenate(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 [UniProt:] synonym: "Hyponitrite" RELATED [KEGG COMPOUND:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]N=N[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMHSPWHNQRFNR-UHFFFAOYSA-L" RELATED InChIKey [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:29773 name: aminooxidanide def: "A nitrogen oxoanion that has formula H2NO." [] synonym: "aminooxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H2NO](-)" RELATED [IUPAC:] synonym: "azanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2NO/c1-2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXKINMCYCKHYFR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:15429 [Term] id: CHEBI:55327 name: ethylnitronate def: "A nitrogen oxoanion arising from deprotonation of nitroethane." [] synonym: "Nitroethane anion" RELATED [ChemIDplus:] synonym: "aci-Nitroethane ion(1-)" RELATED [ChemIDplus:] synonym: "Ethanenitronate" RELATED [ChemIDplus:] synonym: "Nitroethane aci-anion" RELATED [ChemIDplus:] synonym: "[ethylidene(oxido)-lambda(5)-azanyl]oxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "CC=[N+]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YERBBVNYIKLXDM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:19577534 "PubMed citation" xref: ChemIDplus:25590-58-3 "CAS Registry Number" is_a: CHEBI:33458 [Term] id: CHEBI:33461 name: phosphorus oxoanion synonym: "phosphorus oxoanions" RELATED [ChEBI:] synonym: "phosphorus oxoanion" EXACT [ChEBI:] synonym: "oxoanions of phosphorus" RELATED [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:26082 [Term] id: CHEBI:29198 name: phosphinate def: "A phosphorus oxoanion that has formula H2O2P." [] synonym: "dihydridodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "[PH2O2](-)" RELATED [IUPAC:] synonym: "PH2O2(-)" RELATED [IUPAC:] synonym: "dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2P" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACVYVLVWPXVTIT-UHFFFAOYSA-M" RELATED InChIKey [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:8154 alt_id: CHEBI:14820 alt_id: CHEBI:39856 def: "A phosphorus oxoanion that has formula HO3P." [] synonym: "PHO3(2-)" RELATED [IUPAC:] synonym: "hydridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PHO3](2-)" RELATED [IUPAC:] synonym: "phosphonate" RELATED [IUPAC:] synonym: "Phosphonate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHONATE" RELATED [PDBeChem:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1618 "Gmelin Registry Number" xref: KEGG COMPOUND:C06701 "KEGG COMPOUND" xref: PDBeChem:2PO "PDBeChem" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:33462 [Term] id: CHEBI:30931 name: phosphonato group synonym: "-P(O)(O(-))2" RELATED [IUPAC:] synonym: "dioxidooxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonato" EXACT IUPAC_NAME [IUPAC:] synonym: "((-)O)2P(O)-" RELATED [IUPAC:] synonym: "-PO3(2-)" RELATED [ChEBI:] synonym: "O3P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16215 relationship: is_substituent_group_from CHEBI:43474 is_a: CHEBI:24433 [Term] id: CHEBI:30989 name: 1-aminocyclopropylphosphonate(2-) def: "An organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid." [] synonym: "1-aminocyclopropylphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3P" RELATED FORMULA [ChEBI:] synonym: "NC1(CC1)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16215 relationship: is_conjugate_base_of CHEBI:44158 is_a: CHEBI:59635 [Term] id: CHEBI:530615 name: cidofovir(2-) def: "The dianion obtained by removal of two protons from the phosphonic acid group of cidofovir." [] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "cidofovir" RELATED [ChEMBL:] synonym: "cidofovir dianion" RELATED [ChEBI:] synonym: "C8H12N3O6P" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn(C[C@@H](CO)OCP([O-])([O-])=O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFCHDSQECPREK-LURJTMIESA-L" RELATED InChIKey [ChEBI:] xref: ChEMBL:530615 "ChEMBL COMPOUND" xref: Beilstein:4710958 "Beilstein Registry Number" xref: ChEMBL:17438061 "PubMed citation" is_a: CHEBI:38337 is_a: CHEBI:16215 relationship: is_conjugate_base_of CHEBI:3696 [Term] id: CHEBI:33462 name: phosphonate(1-) def: "A phosphorus oxoanion that has formula H2O3P." [] synonym: "[PHO2(OH)](-)" RELATED [IUPAC:] synonym: "hydrogenphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridohydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen phosphonate" RELATED [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid." [] synonym: "1-aminocyclopropanephosphonate" RELATED [ChemIDplus:] synonym: "1-AMINOCYCLOPROPYLPHOSPHONATE" RELATED [PDBeChem:] synonym: "hydrogen 1-aminocyclopropylphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO3P" RELATED FORMULA [ChEBI:] synonym: "NC1(CC1)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKCJTSHOKDLADL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:108168-60-1 "CAS Registry Number" xref: PDBeChem:MLP "PDBeChem" is_a: CHEBI:59635 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-) def: "A phosphorus oxoanion that has formula H2O5P2." [] synonym: "diphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "P2H2O5(2-)" RELATED [IUPAC:] synonym: "[O2P(H)OP(H)(O)2](2-)" RELATED [IUPAC:] synonym: "mu-oxido-bis(hydridodioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O5P2" RELATED FORMULA [ChEBI:] synonym: "[H]P([O-])(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRLCLUYWUNEEH-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A triphosphate ion that has formula O10P3." [] synonym: "bis(tetraoxidophosphato)dioxidophosphate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P3O10(5-)" RELATED [IUPAC:] synonym: "catena-triphosphate" RELATED [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:4290 "Gmelin Registry Number" xref: ChemIDplus:14127-68-5 "CAS Registry Number" xref: Gmelin:28089 "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-) def: "A phosphorus oxoanion that has formula H3O5P2." [] synonym: "HP2H2O5(-)" RELATED [IUPAC:] synonym: "hydrogen diphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(OH)P(H)(O)OP(H)(O)2](-)" RELATED [ChEBI:] synonym: "H3O5P2" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRLCLUYWUNEEH-UHFFFAOYSA-M" RELATED InChIKey [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 ion synonym: "Pi" RELATED [ChEBI:] synonym: "phosphate" RELATED [ChEBI:] synonym: "phosphate ions" RELATED [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:18367 name: phosphate(3-) alt_id: CHEBI:7793 alt_id: CHEBI:14791 alt_id: CHEBI:45024 def: "A phosphate ion that has formula O4P." [] synonym: "PO4(3-)" RELATED [IUPAC:] synonym: "tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO4](3-)" RELATED [IUPAC:] synonym: "Orthophosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHATE ION" RELATED [PDBeChem:] synonym: "O4P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:3903772 "Beilstein Registry Number" xref: ChEBI:PO4 "PDBeChem" xref: ChemIDplus:14265-44-2 "CAS Registry Number" xref: Gmelin:1997 "Gmelin Registry Number" 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 def: "A phosphate ion that has formula HO4P." [] synonym: "[P(OH)O3](2-)" RELATED [MolBase:] synonym: "[PO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen phosphate" RELATED [ChEBI:] synonym: "HPO4(2-)" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidophosphate)(2-)" 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: "hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROGENPHOSPHATE ION" RELATED [PDBeChem:] synonym: "INORGANIC PHOSPHATE GROUP" RELATED [PDBeChem:] synonym: "HO4P" RELATED FORMULA [ChEBI:] synonym: "OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: MolBase:1628 "MolBase" xref: Gmelin:1998 "Gmelin Registry Number" xref: PDBeChem:PI "PDBeChem" xref: PDBeChem:IPS "PDBeChem" 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:29137 alt_id: CHEBI:39739 def: "A phosphate ion that has formula H2O4P." [] synonym: "dihydrogen(tetraoxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2PO4(-)" RELATED [IUPAC:] synonym: "[PO2(OH)2](-)" RELATED [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: "DIHYDROGENPHOSPHATE ION" RELATED [PDBeChem:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1999 "Gmelin Registry Number" xref: PDBeChem:2HP "PDBeChem" 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-) def: "A phosphate ion that has formula HO4P." [] 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=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPENSXCWDDOFJI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:35780 relationship: is_conjugate_acid_of CHEBI:29932 [Term] id: CHEBI:29932 name: tetraoxidophosphate(.2-) def: "A phosphate ion that has formula O4P." [] synonym: "tetraoxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO4(.2-)" RELATED [IUPAC:] synonym: "[PO4](.2-)" RELATED [ChEBI:] synonym: "O4P" RELATED FORMULA [ChEBI:] synonym: "[O]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FPENSXCWDDOFJI-UHFFFAOYSA-L" RELATED InChIKey [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 ion alt_id: CHEBI:14177 alt_id: CHEBI:35781 synonym: "diphosphate ions" RELATED [ChEBI:] synonym: "PPi" RELATED [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:33017 name: diphosphate(1-) def: "A diphosphate ion that has formula H3O7P2." [] 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=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-M" RELATED InChIKey [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:45208 alt_id: CHEBI:33018 def: "A diphosphate ion that has formula H2O7P2." [] synonym: "PYROPHOSPHATE 2-" RELATED [PDBeChem:] synonym: "H2P2O7(2-)" RELATED [IUPAC:] synonym: "dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O7P2" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:POP "PDBeChem" xref: Gmelin:185085 "Gmelin Registry Number" 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-) def: "A diphosphate ion that has formula HO7P2." [] 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=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-K" RELATED InChIKey [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 def: "A diphosphate ion that has formula O7P2." [] synonym: "pyrophosphate ion" RELATED [ChemIDplus:] synonym: "[O3POPO3](4-)" RELATED [IUPAC:] synonym: "PPi" RELATED [KEGG COMPOUND:] synonym: "mu-oxo-hexaoxodiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphosphate" RELATED [KEGG COMPOUND:] synonym: "P2O7(4-)" RELATED [IUPAC:] synonym: "Diphosphat" RELATED [ChEBI:] synonym: "Pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "Pyrophosphat" RELATED [ChEBI:] synonym: "DIPHOSPHATE" RELATED [PDBeChem:] synonym: "O7P2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00013 "KEGG COMPOUND" xref: ChemIDplus:14000-31-8 "CAS Registry Number" xref: Gmelin:26938 "Gmelin Registry Number" xref: PDBeChem:DPO "PDBeChem" relationship: is_conjugate_base_of CHEBI:33019 is_a: CHEBI:35782 [Term] id: CHEBI:26045 name: phosphite ion is_a: CHEBI:33461 [Term] id: CHEBI:45064 name: phosphite(3-) alt_id: CHEBI:29197 alt_id: CHEBI:45060 def: "A phosphite ion that has formula O3P." [] synonym: "trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO3](3-)" RELATED [IUPAC:] synonym: "trioxophosphate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphit" RELATED [ChEBI:] synonym: "PO3(3-)" RELATED [IUPAC:] synonym: "phosphite" RELATED [IUPAC:] synonym: "PHOSPHITE ION" RELATED [PDBeChem:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O3P/c1-4(2)3/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AQSJGOWTSHOLKH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:68617 "Gmelin Registry Number" xref: PDBeChem:PO3 "PDBeChem" is_a: CHEBI:26045 relationship: is_conjugate_base_of CHEBI:29259 [Term] id: CHEBI:29258 name: dihydrogenphosphite def: "A phosphite ion that has formula H2O3P." [] synonym: "dihydrogenphosphite" EXACT IUPAC_NAME [IUPAC:] synonym: "H2PO3(-)" RELATED [IUPAC:] synonym: "dihydrogen phosphite" RELATED [ChEBI:] synonym: "dihydrogen(trioxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO(OH)2] (-)" RELATED [IUPAC:] synonym: "dihydroxidooxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLBIZNCSZLTDPW-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A dihydrogenphosphite that has formula O3P." [] synonym: "PO3(.2-)" RELATED [IUPAC:] synonym: "trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO3](.2-)" RELATED [ChEBI:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O]P([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O3P/c1-4(2)3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVQGZXCFEVOXIZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:29258 is_a: CHEBI:36876 [Term] id: CHEBI:29259 name: hydrogenphosphite def: "A phosphite ion that has formula HO3P." [] synonym: "hydrogen phosphite" RELATED [IUPAC:] synonym: "hydroxidodioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenphosphite" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen(trioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HPO3(2-)" RELATED [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3P/c1-4(2)3/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBHRVZIGDIUCJB-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A phosphite ion that has formula HO3P." [] synonym: "hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO2(OH)](.-)" RELATED [IUPAC:] synonym: "HOPO2(.-)" RELATED [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3P/c1-4(2)3/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWXVWTQBRAAURA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:26045 is_a: CHEBI:36876 [Term] id: CHEBI:30932 name: trioxidophosphate(1-) def: "A phosphorus oxoanion that has formula O3P." [] synonym: "trioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO3](-)" RELATED [ChEBI:] synonym: "PO3(-)" RELATED [IUPAC:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O-]P(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEZVMMHDMIWARA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:81832 "Gmelin Registry Number" is_a: CHEBI:33461 [Term] id: CHEBI:29926 name: hydroxidooxidophosphate(.1-) def: "A phosphorus oxoanion that has formula HO2P." [] synonym: "HOPO(.-)" RELATED [IUPAC:] synonym: "hydroxidooxidophosphate(.1-)" EXACT [ChEBI:] synonym: "[PO(OH)](.-)" RELATED [IUPAC:] synonym: "HO2P" RELATED FORMULA [ChEBI:] synonym: "O[P][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2P/c1-3-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHBPWUCJNTURSK-UHFFFAOYSA-N" RELATED InChIKey [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:44950 alt_id: CHEBI:36362 def: "A phosphorus oxoanion that has formula O2P." [] synonym: "HYPOPHOSPHITE" RELATED [PDBeChem:] synonym: "PO2(-)" RELATED [IUPAC:] synonym: "dioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "[PO2](-)" RELATED [ChEBI:] synonym: "O2P" RELATED FORMULA [ChEBI:] synonym: "[O-]P=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQZXNSPRSGFJLY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:PO2 "PDBeChem" xref: NIST Chemistry WebBook:20499-58-5 "CAS Registry Number" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:36363 [Term] id: CHEBI:29928 name: (dioxido)hydroxidodioxidophosphate(.1-) def: "A phosphorus oxoanion that has formula HO5P." [] 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=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIZYCSWYKJZWGJ-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A phosphorus oxoanion that has formula O5P." [] synonym: "[PO3(OO)](.2-)" RELATED [ChEBI:] synonym: "(dioxido)trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO5(.2-)" RELATED [IUPAC:] synonym: "O5P" RELATED FORMULA [ChEBI:] synonym: "[O]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AIZYCSWYKJZWGJ-UHFFFAOYSA-L" RELATED InChIKey [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 def: "A phosphorus oxoanion that has formula O8P2." [] 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=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NUGJFLYPGQISPX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:16144 name: selenophosphate alt_id: CHEBI:15078 alt_id: CHEBI:9101 def: "A phosphorus oxoanion that has formula O3PSe." [] synonym: "[PO3Se](3-)" RELATED [IUPAC:] synonym: "trioxidoselenidophosphate(3-)" RELATED [IUPAC:] synonym: "selenophosphate" EXACT [UniProt:] synonym: "Selenophosphate" EXACT [KEGG COMPOUND:] synonym: "O3PSe" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])([O-])=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05172 "KEGG COMPOUND" is_a: CHEBI:33461 [Term] id: CHEBI:15266 name: triphosphate ion synonym: "triphosphate ions" RELATED [ChEBI:] synonym: "Triphosphat" RELATED [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:48313 name: triphosphate(1-) def: "A triphosphate ion that has formula H4O10P3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A triphosphate ion that has formula H3O10P3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A triphosphate ion that has formula H2O10P3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-K" RELATED InChIKey [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-) def: "A triphosphate ion that has formula HO10P3." [] synonym: "hydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "HP3O10(4-)" RELATED [IUPAC:] synonym: "HO10P3" RELATED FORMULA [ChEBI:] synonym: "OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-J" RELATED InChIKey [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:57801 name: cyclotriphosphate(3-) def: "Trianion of cyclotriphosphoric acid; major species at pH 7.3." [] synonym: "cyclotriphosphate trianion" RELATED [ChEBI:] synonym: "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triolate 2,4,6-trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O9P3" RELATED FORMULA [ChEBI:] synonym: "[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AZSFNUJOCKMOGB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:185242 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16517 is_a: CHEBI:15266 [Term] id: CHEBI:33125 name: oxidophosphate(1-) def: "A phosphorus oxoanion that has formula OP." [] synonym: "oxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO(-)" RELATED [IUPAC:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "O=[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/OP/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFBRJKRKUUTKHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:29283 name: peroxyphosphate def: "A phosphorus oxoanion that has formula O5P." [] synonym: "peroxyphosphate" EXACT [IUPAC:] synonym: "[PO5](3-)" RELATED [IUPAC:] synonym: "trioxidoperoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO3(OO)](3-)" RELATED [IUPAC:] synonym: "phosphoroperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "O5P" RELATED FORMULA [ChEBI:] synonym: "[O-]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNNOLHYOHFJKL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:164368 "Gmelin Registry Number" is_a: CHEBI:33461 [Term] id: CHEBI:58618 name: hydrogenselenophosphate def: "Dianionic form of selenophosphoric acid." [] synonym: "hydrogen phosphoroselenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3PSe" RELATED FORMULA [ChEBI:] synonym: "OP([O-])([O-])=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:324118 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:29269 is_a: CHEBI:33461 [Term] id: CHEBI:35776 name: arsenic oxoanion synonym: "arsenic oxoanion" EXACT [ChEBI:] synonym: "oxoanions of arsenic" RELATED [ChEBI:] synonym: "arsenic oxoanions" RELATED [ChEBI:] is_a: CHEBI:22632 is_a: CHEBI:33459 [Term] id: CHEBI:29845 name: arsinite def: "An arsenic oxoanion that has formula H2AsO." [] synonym: "dihydridooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinite" EXACT [IUPAC:] synonym: "AsH2O(-)" RELATED [IUPAC:] synonym: "[AsH2O](-)" RELATED [ChEBI:] synonym: "H2AsO" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2O/c1-2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNYIGSRRUOMGQG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:29844 [Term] id: CHEBI:22629 name: arsenate ion synonym: "arsenate ions" RELATED [ChEBI:] 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 def: "An arsenate ion that has formula AsO4." [] synonym: "arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "arsorate" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO4(3-)" RELATED [IUPAC:] synonym: "ARSENATE" RELATED [PDBeChem:] synonym: "tetraoxoarsenate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsO4](3-)" RELATED [IUPAC:] synonym: "tetraoxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenate ion" RELATED [KEGG COMPOUND:] synonym: "Arsenate" RELATED [KEGG COMPOUND:] synonym: "tetraoxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO4" RELATED FORMULA [ChEBI:] synonym: "AsO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15584-04-0 "CAS Registry Number" xref: PDBeChem:ART "PDBeChem" xref: Gmelin:2291 "Gmelin Registry Number" 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-) def: "An arsenate ion that has formula AsHO4." [] synonym: "HAsO4(2-)" RELATED [IUPAC:] synonym: "[AsO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "AsHO4" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-L" RELATED InChIKey [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: "arsonato" EXACT IUPAC_NAME [IUPAC:] synonym: "((-)O)2As(O)-" RELATED [IUPAC:] synonym: "AsO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:48597 [Term] id: CHEBI:48600 name: arsenate(1-) def: "An arsenate ion that has formula AsH2O4." [] synonym: "dihydrogen arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO4(-)" RELATED [IUPAC:] synonym: "[AsO2(OH)2](-)" RELATED [IUPAC:] synonym: "AsH2O4" RELATED FORMULA [ChEBI:] synonym: "O[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An arsenic oxoanion that has formula HAsO3." [] synonym: "hydridotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsHO3](2-)" RELATED [IUPAC:] synonym: "arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO3" RELATED FORMULA [ChEBI:] synonym: "[H][As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUSBFZWLPXDYIC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 [Term] id: CHEBI:33410 name: arsonite(1-) def: "An arsenic oxoanion that has formula AsH2O2." [] synonym: "hydridohydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen arsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsHO(OH)](-)" RELATED [IUPAC:] synonym: "AsH2O2" RELATED FORMULA [ChEBI:] synonym: "[H][As](O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2O2/c2-1-3/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGFRDTAHDQVRFS-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "An arsenic oxoanion that has formula AsHO2." [] synonym: "hydridodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsHO2](2-)" RELATED [IUPAC:] synonym: "AsHO2" RELATED FORMULA [ChEBI:] synonym: "[H][As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsHO2/c2-1-3/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPBCULOORJNCSW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:33410 [Term] id: CHEBI:14597 name: methylarsonite synonym: "methylarsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "methylarsonite" EXACT [UniProt:] synonym: "[As(CH3)O2](2-)" RELATED [ChEBI:] synonym: "CH3AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3AsO2/c1-2(3)4/h1H3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMPSDEOAXJHSLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29753 relationship: is_conjugate_base_of CHEBI:17826 [Term] id: CHEBI:22633 name: arsenite ion synonym: "arsenite ions" RELATED [ChEBI:] synonym: "arsenite anions" RELATED [ChEBI:] is_a: CHEBI:35776 [Term] id: CHEBI:29866 name: arsenite(3-) alt_id: CHEBI:13857 alt_id: CHEBI:2846 def: "An arsenite ion that has formula AsO3." [] synonym: "ARSENITE" RELATED [PDBeChem:] synonym: "AsO3(3-)" RELATED [IUPAC:] synonym: "[AsO3](3-)" RELATED [IUPAC:] synonym: "arsenite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsorite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenate(3-)" 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=1S/AsO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWTFKEBRIAXSMO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AST "PDBeChem" xref: Gmelin:25868 "Gmelin Registry Number" 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-) def: "An arsenite ion that has formula AsHO3." [] synonym: "hydroxidodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen arsenite" RELATED [IUPAC:] synonym: "HAsO3(2-)" RELATED [ChEBI:] synonym: "AsHO3" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFGWSIMCQVVJS-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "An arsenite ion that has formula AsH2O3." [] synonym: "dihydrogen arsenite" RELATED [IUPAC:] synonym: "H2AsO3(-)" RELATED [ChEBI:] synonym: "[AsO(OH)2](-)" RELATED [IUPAC:] synonym: "dihydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2O3" RELATED FORMULA [ChEBI:] synonym: "O[As](O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQLMHYSWFMLWBS-UHFFFAOYSA-N" RELATED InChIKey [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 def: "An arsenic oxoanion that has formula AsH2O2." [] synonym: "AsH2O2(-)" RELATED [IUPAC:] synonym: "dihydridodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinate" EXACT [IUPAC:] synonym: "[AsH2(O)2](-)" RELATED [ChEBI:] synonym: "AsH2O2" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJWWIRSVNSXUAC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:29840 [Term] id: CHEBI:16223 name: dimethylarsinate alt_id: CHEBI:4619 alt_id: CHEBI:14171 alt_id: CHEBI:48763 alt_id: CHEBI:23807 def: "A dimethylarsinous acid that has formula C2H6AsO2." [] synonym: "Kakodylat" RELATED [ChEBI:] synonym: "dimethylarsinate" EXACT IUPAC_NAME [IUPAC:] synonym: "[As(CH3)2O2](-)" RELATED [ChEBI:] synonym: "Me2AsO2(-)" RELATED [ChEBI:] synonym: "Dimethylarsinate" EXACT [KEGG COMPOUND:] synonym: "CACODYLATE ION" RELATED [PDBeChem:] synonym: "C2H6AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07308 "KEGG COMPOUND" xref: PDBeChem:CAC "PDBeChem" xref: UM-BBD:c0753 "UM-BBD compID" relationship: has_functional_parent CHEBI:29846 relationship: is_conjugate_base_of CHEBI:48765 is_a: CHEBI:23808 [Term] id: CHEBI:36921 name: antimony oxoanion synonym: "oxoanions of antimony" RELATED [ChEBI:] synonym: "antimony oxoanion" EXACT [ChEBI:] synonym: "antimony oxoanions" RELATED [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:50007 [Term] id: CHEBI:30295 name: antimonate(3-) def: "An antimony oxoanion that has formula O4Sb." [] synonym: "[SbO4](3-)" RELATED [IUPAC:] synonym: "tetraoxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SbO4(3-)" RELATED [IUPAC:] synonym: "antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Sb" RELATED FORMULA [ChEBI:] synonym: "[O-][Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.Sb/q;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=RBGMCBHGBSZGGM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25932 "Gmelin Registry Number" is_a: CHEBI:36921 relationship: is_conjugate_base_of CHEBI:36924 [Term] id: CHEBI:30297 name: antimonite def: "An antimony oxoanion that has formula O3Sb." [] synonym: "[SbO3](3-)" RELATED [ChEBI:] synonym: "trioxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "antimonite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoantimonate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "SbO3(3-)" RELATED [IUPAC:] synonym: "trioxoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Sb" RELATED FORMULA [ChEBI:] synonym: "[O-][Sb]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3O.Sb/q3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=JXYAODGLKNBUTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36921 [Term] id: CHEBI:36924 name: antimonate(2-) def: "An antimony oxoanion that has formula HO4Sb." [] synonym: "hydroxidotrioxidoantimonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SbO3(OH)](2-)" RELATED [IUPAC:] synonym: "HSbO4(2-)" RELATED [IUPAC:] synonym: "HO4Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAGSZIYMKBMMC-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "An antimony oxoanion that has formula H2O4Sb." [] synonym: "dihydroxidodioxidoantimonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2SbO4(-)" RELATED [IUPAC:] synonym: "[SbO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JCPLSHWCQUYGTN-UHFFFAOYSA-L" RELATED InChIKey [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 oxoanion synonym: "chalcogen oxoanions" RELATED [ChEBI:] synonym: "chalcogen oxoanion" EXACT [ChEBI:] is_a: CHEBI:33304 is_a: CHEBI:35406 [Term] id: CHEBI:33482 name: sulfur oxoanion synonym: "sulfur oxoanions" RELATED [ChEBI:] synonym: "oxoanions of sulfur" RELATED [ChEBI:] synonym: "sulfur oxoanion" EXACT [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:33485 [Term] id: CHEBI:15987 name: trithionate(2-) alt_id: CHEBI:11095 alt_id: CHEBI:9749 alt_id: CHEBI:15267 alt_id: CHEBI:27152 def: "A sulfur oxide that has formula O6S3." [] synonym: "2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "(O(3)S.S.SO(3))(2-)" RELATED [UniProt:] synonym: "Trithionat" RELATED [ChEBI:] synonym: "[S3O6](2-)" RELATED [IUPAC:] synonym: "[O3SSSO3](2-)" RELATED [IUPAC:] 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=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRURGYOKPVLRHQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15579-17-6 "CAS Registry Number" xref: Gmelin:142337 "Gmelin 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-) def: "A sulfur oxoanion that has formula HO6S3." [] synonym: "[HS3O6](-)" RELATED [ChEBI:] synonym: "hydrogen trithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3SSS(O)2(OH)](-)" RELATED [ChEBI:] synonym: "HO6S3" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRURGYOKPVLRHQ-UHFFFAOYSA-M" RELATED InChIKey [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:9335 alt_id: CHEBI:45687 alt_id: CHEBI:15135 def: "A sulfur oxide that has formula O4S." [] synonym: "[SO4](2-)" RELATED [IUPAC:] synonym: "sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO4(2-)" RELATED [IUPAC:] synonym: "sulphate" RELATED [ChEBI:] synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphate ion" RELATED [ChEBI:] synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfate" EXACT [KEGG COMPOUND:] synonym: "SULFATE ION" RELATED [PDBeChem:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14808-79-8 "CAS Registry Number" xref: Beilstein:3648446 "Beilstein Registry Number" xref: Gmelin:2120 "Gmelin Registry Number" xref: KEGG COMPOUND:C00059 "KEGG COMPOUND" xref: PDBeChem:SO4 "PDBeChem" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:45696 is_a: CHEBI:48154 [Term] id: CHEBI:58958 name: organosulfate oxoanion def: "An organic anion of general formula RS(=O)2O(-) where R is an organyl group." [] synonym: "organosulfate oxoanions" RELATED [ChEBI:] synonym: "[O-]S(=O)(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 relationship: has_functional_parent CHEBI:16189 relationship: is_conjugate_base_of CHEBI:25704 [Term] id: CHEBI:23872 name: dodecyl sulfate def: "An organosulfate oxoanion that has formula C12H25O4S." [] synonym: "dodecyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H25O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MOTZDAYCYVMXPC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:c0563 "UM-BBD compID" xref: Gmelin:336103 "Gmelin Registry Number" xref: Beilstein:1820003 "Beilstein Registry Number" relationship: has_role CHEBI:35703 relationship: is_conjugate_base_of CHEBI:45599 is_a: CHEBI:58958 [Term] id: CHEBI:8984 name: sodium dodecyl sulfate def: "An alkyl sulfate that has formula C12H25NaO4S." [] synonym: "sodium lauryl sulphate" RELATED [ChemIDplus:] synonym: "sodium dodecyl sulphate" RELATED [ChemIDplus:] synonym: "SDS" RELATED [KEGG COMPOUND:] synonym: "sodium dodecylsulfate" RELATED [ChemIDplus:] synonym: "Sodium lauryl sulfate" RELATED [KEGG COMPOUND:] synonym: "SLS" 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=1S/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:] synonym: "InChIKey=DBMJMQXJHONAFJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3599286 "Beilstein Registry Number" xref: KEGG COMPOUND:C11166 "KEGG COMPOUND" xref: ChemIDplus:151-21-3 "CAS Registry Number" xref: Gmelin:117722 "Gmelin Registry Number" xref: KEGG COMPOUND:151-21-3 "CAS Registry Number" relationship: has_role CHEBI:27780 relationship: has_part CHEBI:23872 is_a: CHEBI:29281 relationship: has_role CHEBI:50533 [Term] id: CHEBI:58028 name: 6-O-sulfonato-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol def: "The conjugate base of 6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol." [] synonym: "C22H35O22SR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17139 is_a: CHEBI:58958 [Term] id: CHEBI:59696 name: steroid sulfate oxoanion def: "A steroid sulfonic acid derivative in which an oxygen atom of the sulfate group(s) has been deprotonated." [] synonym: "steroid sulfate anions" RELATED [ChEBI:] synonym: "steroid sulphate anion" RELATED [ChEBI:] is_a: CHEBI:58958 is_a: CHEBI:50160 [Term] id: CHEBI:58808 name: 5beta-scymnol sulfate(1-) def: "Conjugate base of 5beta-scymnol sulfate." [] synonym: "(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-scymnol sulfate anion" RELATED [ChEBI:] synonym: "C27H47O9S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKUSPYUETNXNRO-JWBDLDPOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7697279 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50107 is_a: CHEBI:59696 [Term] id: CHEBI:58809 name: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-) def: "Conjjugate base of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate anion" RELATED [ChEBI:] synonym: "C24H41O7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKZKSSHAWFCVDU-JLIFGLSWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:11197773 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:50109 is_a: CHEBI:59696 [Term] id: CHEBI:58877 name: glycochenodeoxycholate 7-sulfate(2-) def: "Dianion of glycochenodeoxycholic acid 7-sulfate arising from deprotonation of carboxylic acid and sulfate functions." [] synonym: "N-[3alpha-hydroxy-24-oxo-7alpha-(sulfonatooxy)-5beta-cholan-24-yl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H41NO8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLYPHOJMMLQNJQ-GYPHWSFCSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52031 is_a: CHEBI:59696 [Term] id: CHEBI:60007 name: sulfoglycolithocholate(2-) def: "Dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3." [] synonym: "N-[3alpha-(sulfonatooxy)-5beta-cholan-24-oyl]glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfoglycolithocholate" RELATED [UniProt:] synonym: "C26H41NO7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXBAFXQVZOILS-OETIFKLTSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:9347 is_a: CHEBI:59696 is_a: CHEBI:50160 [Term] id: CHEBI:60050 name: estrone 3-sulfate(1-) def: "The conjugate base of estrone 3-sulfate; major species at pH 7.3." [] synonym: "17-oxoestra-1,3,5(10)-trien-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "estrone 3-sulfate anion" RELATED [ChEBI:] synonym: "estrone 3-sulfate" RELATED [UniProt:] synonym: "C18H21O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:59696 relationship: is_conjugate_base_of CHEBI:17474 [Term] id: CHEBI:57782 name: cortisol 21-sulfate(1-) def: "Conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3." [] synonym: "cortisol 21-sulfate anion" RELATED [ChEBI:] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H29O8S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOVLCJDINAUYJW-VWUMJDOOSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5182572 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16473 is_a: CHEBI:59696 [Term] id: CHEBI:57905 name: 3beta-hydroxyandrost-5-en-17-one 3-sulfate(1-) def: "The conjugate base of 3beta-hydroxyandrost-5-en-17-one 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3." [] synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate anion" RELATED [ChEBI:] synonym: "17-oxoandrost-5-en-3beta-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "dehydroepiandrosterone sulfate" RELATED [ChEBI:] synonym: "C19H27O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3916013 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16814 is_a: CHEBI:59696 [Term] id: CHEBI:58301 name: taurolithocholic acid sulfate(2-) def: "A steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3." [] synonym: "2-[(24-oxo-3alpha-sulfonatooxy-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "taurolithocholic acid sulfate dianion" RELATED [ChEBI:] synonym: "C26H43NO8S2" 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)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:17108237 "PubMed citation" xref: Reaxys:11068969 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17864 is_a: CHEBI:59696 [Term] id: CHEBI:58881 name: N-acetyl-D-hexosamine 1-phosphate(2-) def: "Dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "2-acetamido-2-deoxy-1-O-phosphonatohexopyranose" RELATED [IUPAC:] synonym: "[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxyhexopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC1C(O)C(O)C(CO)OC1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52079 is_a: CHEBI:58958 [Term] id: CHEBI:57531 name: L-serine O-sulfate(1-) def: "Conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen." [] synonym: "(2S)-2-ammonio-3-(sulfonatooxy)propanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-3-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO6S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFZGUGJDVUUGLK-REOHCLBHSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15829 is_a: CHEBI:58958 [Term] id: CHEBI:58910 name: thyroxine sulfate(1-) def: "Conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated." [] synonym: "2-azaniumyl-3-{4-[3,5-diiodo-4-(sulfonatooxy)phenoxy]-3,5-diiodophenyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10I4NO7S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYXIJUZWSSQICT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:53508 is_a: CHEBI:58958 [Term] id: CHEBI:58021 name: glucotropeolin(1-) def: "The conjugate base of glucotropeolin; major species at pH 7.3." [] synonym: "1-S-[2-phenyl-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "glucotropeolin anion" RELATED [ChEBI:] synonym: "glucotropeolin" RELATED [UniProt:] synonym: "C14H18NO9S2" RELATED FORMULA [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=QQGLQYQXUKHWPX-LPUQOGTASA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1671233 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17127 is_a: CHEBI:58958 [Term] id: CHEBI:60091 name: alpha,alpha-trehalose-2-sulfate(1-) def: "The conjugate base of alpha,alpha-trehalose-2-sulfate arising from deprotonation of the sulfate group." [] synonym: "alpha,alpha-trehalose-2-sulfate anion" RELATED [ChEBI:] synonym: "2-O-sulfonato-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O14S" 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]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVFKPISWLUJJIJ-LIZSDCNHSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17592143 "PubMed citation" is_a: CHEBI:58958 relationship: has_functional_parent CHEBI:16551 relationship: is_conjugate_base_of CHEBI:60114 [Term] id: CHEBI:60092 name: SL659 def: "The 2-O-sulfonato-2'-O-hexadecanoyl derivative of alpha,alpha-trehalose." [] synonym: "2-O-sulfonato-alpha-D-glucopyranosyl 2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H51O15S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKFSXZFFUZRYPP-FJUFGMPQSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17592143 "PubMed citation" is_a: CHEBI:60117 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:58958 [Term] id: CHEBI:60093 name: SL1278 def: "A derivative of alpha,alpha-trehalose having an O-sulfo group at the 2 position and two long chain fatty acyl substituents at the 2'- and 3'-positions." [] synonym: "2-O-sulfonato-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H129O17S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/p-1/t48-,49+,50-,51+,52-,53+,54-,55+,56-,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLBEYZSJQKXCL-GSWBZTEGSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17592143 "PubMed citation" is_a: CHEBI:60117 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:58958 [Term] id: CHEBI:60094 name: sulfolipid-1(1-) def: "The conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group." [] synonym: "SL-1" RELATED [ChEBI:] synonym: "6-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-sulfonato-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-6-O-[(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfolipid-1" RELATED [SUBMITTER:] synonym: "sulfolipid-1 anion" RELATED [ChEBI:] synonym: "C148H285O20S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/p-1/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVUBWEWWCKPWSI-XCRVQMKQSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:17592143 "PubMed citation" is_a: CHEBI:58958 relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:60117 relationship: is_conjugate_base_of CHEBI:26828 [Term] id: CHEBI:60095 name: S881 def: "Anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30S,34E)-6,10,14,18,22,26,30,34-octamethyl-36-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaen-2-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H79O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O)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)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H80O6S/c1-41(23-14-24-43(3)27-16-28-45(5)31-18-32-47(7)35-20-36-49(9)61-62(58,59)60)21-13-22-42(2)25-15-26-44(4)29-17-30-46(6)33-19-34-48(8)39-40-51-50(10)54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,24-25,28-29,32,36-39,46H,13-20,22-23,26-27,30-31,33-35,40H2,1-10H3,(H,58,59,60)/p-1/b41-21+,42-25+,43-24+,44-29+,45-28+,47-32+,48-39+,49-36+/t46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRERNRFGEDFLDC-ZPVGBEQKSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18928249 "PubMed citation" is_a: CHEBI:58958 [Term] id: CHEBI:57806 name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) def: "Tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3." [] synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate tetraanion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfonato-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23N3O23P2S2" RELATED FORMULA [ChEBI:] 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]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPADIYKTUSHKJJ-RXKPRGQLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16544 is_a: CHEBI:59737 is_a: CHEBI:58958 [Term] id: CHEBI:57813 name: quercetin 3,3',7-trissulfate(3-) def: "Trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups; major species at pH 7.3." [] synonym: "quercetin 3,3',7-trissulfate trianion" RELATED [ChEBI:] synonym: "5-hydroxy-2-[4-hydroxy-3-(sulfonatooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H7O16S3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWSKELVNYRIPTL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:6557088 "Beilstein Registry Number" is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:16557 [Term] id: CHEBI:57904 name: D-glucose 6-sulfate(1-) def: "Conjugate base of D-glucose 6-sulfate; major species at pH 7.3." [] synonym: "6-O-sulfonato-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose 6-sulfate anion" RELATED [ChEBI:] synonym: "C6H11O9S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCUVLMCXSDWQQC-SLPGGIOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3910100 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16809 is_a: CHEBI:58958 [Term] id: CHEBI:57935 name: oxidized Watasenia luciferin(2-) def: "Dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3." [] synonym: "oxidized Watasenia luciferin dianion" RELATED [ChEBI:] synonym: "4-(6-benzyl-5-{[4-(sulfonatooxy)phenyl]acetamido}pyrazin-2-yl)phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidised Watasenia luciferin dianion" RELATED [ChEBI:] synonym: "oxidised Watasenia luciferin(2-)" RELATED [ChEBI:] synonym: "C25H19N3O9S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIGFBCOUXJVZJQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChEBI:OXIDIZED-WATASEMIA-LUCIFERIN "MetaCyc" relationship: is_conjugate_base_of CHEBI:16877 is_a: CHEBI:58958 [Term] id: CHEBI:58102 name: 2-N,6-O-disulfonato-D-glucosamine(2-) def: "Dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3." [] synonym: "2-N,6-O-disulfonato-D-glucosamine dianion" RELATED [ChEBI:] synonym: "2-deoxy-6-O-sulfonato-2-(sulfonatoamino)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-N,6-O-disulfonato-D-glucosamine" RELATED [ChEBI:] synonym: "C6H11NO11S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQSMUQUKNCGJCT-SLPGGIOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17316 is_a: CHEBI:58958 [Term] id: CHEBI:58188 name: UDP-N-acetyl-D-galactosamine 4-sulfate(3-) def: "Trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3." [] synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate trianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfonato-D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H24N3O20P2S" RELATED FORMULA [ChEBI:] 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]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITVFJXYJMFKBES-RXKPRGQLSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17550 is_a: CHEBI:59737 is_a: CHEBI:58958 [Term] id: CHEBI:58229 name: Watasenia luciferin(2-) def: "A doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3." [] synonym: "Watasenia luciferin dianion" RELATED [ChEBI:] synonym: "4-{8-benzyl-3-oxo-2-[4-(sulfonatooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H19N3O9S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTGHKNQEZNRQKY-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17675 is_a: CHEBI:58958 [Term] id: CHEBI:58242 name: Renilla luciferyl sulfate(1-) def: "An organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3." [] synonym: "Renilla luciferyl sulfate" RELATED [ChEBI:] synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Renilla luciferyl sulfate anion" RELATED [ChEBI:] synonym: "C26H20N3O5S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTNBXHOBWPZGV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17706 is_a: CHEBI:58958 [Term] id: CHEBI:58243 name: 5'-adenylyl sulfate(2-) def: "An organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3." [] synonym: "5'-O-[(sulfonatooxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-adenylyl sulfate dianion" RELATED [ChEBI:] synonym: "adenosine 5'-phosphosulfate" RELATED [UniProt:] synonym: "C10H12N5O10PS" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17709 is_a: CHEBI:58958 is_a: CHEBI:58945 [Term] id: CHEBI:58254 name: quercetin 3-sulfate(2-) def: "A flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3." [] synonym: "quercetin 3-sulfate dianion" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8O10S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DNAYVNOVGHZZLH-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:60038 is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:17730 [Term] id: CHEBI:58261 name: methyl sulfate(1-) def: "An organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3." [] synonym: "methyl sulfate anion" RELATED [ChEBI:] synonym: "methyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3O4S" RELATED FORMULA [ChEBI:] synonym: "COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZMJDSHXVKJFKW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:1857250 "Reaxys Registry Number" is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:17760 [Term] id: CHEBI:58305 name: quercetin 3,3'-bissulfate(3-) def: "A flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3." [] synonym: "quercetin 3,3'-bissulfate trianion" RELATED [ChEBI:] synonym: "2-hydroxy-5-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H7O13S2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CVENNDDRCHLONB-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 is_a: CHEBI:60038 relationship: is_conjugate_base_of CHEBI:17875 [Term] id: CHEBI:58339 name: 3'-phosphonato-5'-adenylyl sulfate(4-) def: "A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3." [] synonym: "3'-phosphonato-5'-adenylyl sulfate tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-phosphosulfate tetraanion" RELATED [ChEBI:] synonym: "3'-phosphoadenosine-5'-phosphosulfate" RELATED [UniProt:] synonym: "3'-phosphonato-5'-adenylyl sulfate" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-phosphosulfate" RELATED [ChEBI:] synonym: "3'-O-phosphonato-5'-O-[(sulfonatooxy)phosphinato]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "PAPS(4-)" RELATED [ChEBI:] synonym: "PAPS" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-phosphosulfate(4-)" RELATED [ChEBI:] synonym: "PAPS tetraanion" RELATED [ChEBI:] synonym: "C10H11N5O13P2S" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GACDQMDRPRGCTN-KQYNXXCUSA-J" RELATED InChIKey [ChEBI:] xref: Reaxys:8173805 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17980 is_a: CHEBI:58945 is_a: CHEBI:58958 [Term] id: CHEBI:58353 name: quercetin-7-olate 3,4'-bissulfate(3-) def: "A flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3." [] synonym: "2-hydroxy-4-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "quercetin-7-olate 3,4'-bissulfate" RELATED [ChEBI:] synonym: "quercetin 3,4'-bissulfate trianion" RELATED [ChEBI:] synonym: "C15H7O13S2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MUUFJLJGMRBUTO-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:18030 is_a: CHEBI:60038 [Term] id: CHEBI:58377 name: L-tyrosine methyl ester 4-sulfate(1-) def: "An organosulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3." [] synonym: "L-tyrosine methyl ester 4-sulfate anion" RELATED [ChEBI:] synonym: "L-tyrosine methyl ester 4-sulfate" RELATED [ChEBI:] synonym: "methyl O-sulfonato-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12NO6S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBDFIILFQPTRLI-VIFPVBQESA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18103 is_a: CHEBI:58958 [Term] id: CHEBI:61041 name: 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose def: "An organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group" [] synonym: "2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucopyranosyl)-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NO14S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/p-1/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSSIKYJYLIRCAK-UHDFQWBXSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:61044 [Term] id: CHEBI:61046 name: N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine def: "An organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group." [] synonym: "beta-D-GalpNAc-(1->6)-[6-O-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc(1-)" RELATED [ChEBI:] synonym: "beta-D-GalNAc-(1->6)-[6-O-O3S-beta-D-Glc-(1->3)]-beta-D-GalNAc(1-)" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose" RELATED [ChEBI:] synonym: "C22H37N2O19S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTKWKEUJYJLARJ-VNYNYHFESA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:61047 [Term] id: CHEBI:61054 name: 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-) def: "A doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine" [] synonym: "6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-O3S-beta-D-Glc-(1->3)-[6-O-O3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc(2-)" RELATED [ChEBI:] synonym: "C28H46N2O27S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKSDORESPCROL-DRPJQWSUSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58958 relationship: is_conjugate_base_of CHEBI:61055 [Term] id: CHEBI:45696 name: hydrogensulfate alt_id: CHEBI:45693 alt_id: CHEBI:29199 def: "A sulfur oxoanion that has formula HO4S." [] synonym: "HYDROGEN SULFATE" RELATED [PDBeChem:] synonym: "hydrogen(tetraoxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogensulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSO4(-)" RELATED [IUPAC:] synonym: "hydrogensulfate" EXACT [IUPAC:] synonym: "HO4S" RELATED FORMULA [ChEBI:] synonym: "[H]OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: PDBeChem:SOH "PDBeChem" 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 def: "Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite." [] synonym: "sulphite" RELATED [ChEBI:] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3](2-)" RELATED [IUPAC:] synonym: "SO3(2-)" RELATED [IUPAC:] synonym: "SULFITE ION" RELATED [PDBeChem:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:1449 "Gmelin Registry Number" xref: ChemIDplus:14265-45-3 "CAS Registry Number" xref: PDBeChem:SO3 "PDBeChem" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:17137 is_a: CHEBI:48154 is_a: CHEBI:24834 [Term] id: CHEBI:17137 name: hydrogensulfite alt_id: CHEBI:5598 alt_id: CHEBI:13367 def: "A sulfur oxoanion that has formula HO3S." [] synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bisulfite" RELATED [ChemIDplus:] synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2(OH)](-)" RELATED [IUPAC:] synonym: "hydrosulfite anion" RELATED [ChemIDplus:] synonym: "HSO(3)(-)" RELATED [UniProt:] synonym: "bisulphite" RELATED [ChemIDplus:] synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus:] synonym: "HSO3(-)" RELATED [IUPAC:] synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSO3-" RELATED [KEGG COMPOUND:] synonym: "Hydrogen sulfite" RELATED [KEGG COMPOUND:] synonym: "HO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:1455 "Gmelin Registry Number" xref: ChemIDplus:15181-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C11481 "KEGG COMPOUND" xref: KEGG COMPOUND:15181-46-1 "CAS Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:17359 relationship: is_conjugate_base_of CHEBI:48854 [Term] id: CHEBI:45163 name: disulfate(2-) alt_id: CHEBI:29212 alt_id: CHEBI:45160 def: "A sulfur oxide that has formula O7S2." [] synonym: "disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[S2O7](2-)" RELATED [IUPAC:] synonym: "[O3SOSO3](2-)" RELATED [IUPAC:] synonym: "disulfate ion" RELATED [ChemIDplus:] synonym: "mu-oxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PYROSULFATE" RELATED [PDBeChem:] synonym: "O7S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNGKCDDZUSWLR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16057-15-1 "CAS Registry Number" xref: PDBeChem:PSL "PDBeChem" is_a: CHEBI:48154 is_a: CHEBI:33482 [Term] id: CHEBI:26936 name: tetrathionate ion is_a: CHEBI:33482 [Term] id: CHEBI:33113 name: tetrathionate(1-) def: "A tetrathionate ion that has formula HO6S4." [] 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=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQYKCJIWQFJMS-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A tetrathionate ion that has formula O6S4." [] synonym: "[S4O6](2-)" RELATED [IUPAC:] synonym: "tetrathionate" RELATED [IUPAC:] synonym: "tetrathionate ion(2-)" RELATED [ChemIDplus:] synonym: "disulfanedisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[(trioxidosulfato)sulfate](S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] 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: "O6S4" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQYKCJIWQFJMS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:3301 "Gmelin Registry Number" xref: KEGG COMPOUND:C02084 "KEGG COMPOUND" xref: ChemIDplus:15536-54-6 "CAS Registry Number" is_a: CHEBI:26936 relationship: is_conjugate_base_of CHEBI:33113 is_a: CHEBI:48154 [Term] id: CHEBI:29404 name: tetrathionate(.3-) def: "A tetrathionate ion that has formula O6S4." [] synonym: "[O3SSSSO3](.3-)" RELATED [IUPAC:] synonym: "bis[(trioxidosulfato)sulfate](S--S)(.3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[S4O6](.3-)" RELATED [IUPAC:] synonym: "O6S4" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)SS[S-]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO6S4/c1-9(2,3)7-8-10(4,5)6/h(H-,1,2,3,4,5,6)/q-2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVKDPWHLPBPIJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:464568 "Gmelin Registry Number" is_a: CHEBI:26936 is_a: CHEBI:48154 [Term] id: CHEBI:29209 name: dithionate(2-) def: "A sulfur oxide that has formula O6S2." [] synonym: "bis(trioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] 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: "dithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGVZKRVHHSUIM-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A sulfur oxoanion that has formula HO6S2." [] 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=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGVZKRVHHSUIM-UHFFFAOYSA-M" RELATED InChIKey [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:42154 alt_id: CHEBI:29206 def: "A sulfur oxide that has formula O4S2." [] synonym: "DITHIONITE" RELATED [PDBeChem:] synonym: "dithionite" EXACT IUPAC_NAME [IUPAC:] synonym: "[O2SSO2](2-)" RELATED [IUPAC:] synonym: "[S2O4](2-)" RELATED [IUPAC:] synonym: "2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(dioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dithionit" RELATED [ChEBI:] synonym: "O4S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWZHXKQBITJKP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:DTN "PDBeChem" xref: Gmelin:2516 "Gmelin Registry Number" xref: ChemIDplus:14844-07-6 "CAS Registry Number" is_a: CHEBI:48154 is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33487 [Term] id: CHEBI:33487 name: dithionite(1-) def: "A sulfur oxoanion that has formula HO4S2." [] 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=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWZHXKQBITJKP-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A sulfur oxoanion that has formula HO2S." [] synonym: "SHO2(-)" RELATED [IUPAC:] synonym: "[SHO2](-)" RELATED [IUPAC:] synonym: "Sulfinate" EXACT [KEGG COMPOUND:] synonym: "hydridodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUUPQKDIAURBJP-UHFFFAOYSA-M" RELATED InChIKey [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: organosulfinate is_a: CHEBI:37784 relationship: has_functional_parent CHEBI:9341 [Term] id: CHEBI:38100 name: benzenesulfinate alt_id: CHEBI:32405 alt_id: CHEBI:22714 synonym: "[O-]S(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEHKKBHWRAXMCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37785 relationship: is_conjugate_base_of CHEBI:32404 [Term] id: CHEBI:18218 name: 2'-hydroxybiphenyl-2-sulfinate alt_id: CHEBI:19409 alt_id: CHEBI:11462 def: "An organosulfinate that has formula C12H9O3S." [] synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9O3S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1-c1ccccc1S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HPKSNFTYZHYEKV-UHFFFAOYSA-M" RELATED InChIKey [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: alkanesulfinate relationship: has_role CHEBI:35703 is_a: CHEBI:37785 [Term] id: CHEBI:58652 name: N(omega)-phosphohypotaurocyamine(2-) def: "Dianion of N(omega)-phosphohypotaurocyamine." [] synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethanesulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N3O5PS" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGZSALVJNJADDS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:32989 is_a: CHEBI:22319 [Term] id: CHEBI:29288 name: peroxysulfate(2-) def: "A sulfur oxide that has formula O5S." [] synonym: "sulfuroperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoperoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO5](2-)" RELATED [IUPAC:] synonym: "peroxymonosulfate" RELATED [ChemIDplus:] synonym: "peroxysulfate" RELATED [IUPAC:] synonym: "[SO3(OO)](2-)" RELATED [IUPAC:] synonym: "O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A peroxysulfate(1-) that has formula HO5S." [] synonym: "sulfodioxidanide" RELATED [IUPAC:] synonym: "hydroxidodioxidoperoxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2(OH)(OO)](-)" RELATED [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A peroxysulfate(1-) that has formula HO5S." [] synonym: "(hydroperoxysulfonyl)oxidanide" RELATED [ChEBI:] synonym: "[SO3(OOH)](-)" RELATED [IUPAC:] synonym: "(dioxidanido)trioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "[H]OOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:49626 "Gmelin Registry Number" is_a: CHEBI:33523 relationship: is_tautomer_of CHEBI:33524 [Term] id: CHEBI:29406 name: tetraoxidosulfate(.1-) def: "A sulfur oxide that has formula O4S." [] synonym: "tetraoxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO4 radical anion" RELATED [NIST Chemistry WebBook:] synonym: "[SO4](.-)" RELATED [IUPAC:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "[O]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIAGBSSWEZDNMT-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A sulfur oxide that has formula O3S." [] synonym: "trioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3](.-)" RELATED [IUPAC:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "[O]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3S/c1-4(2)3/h(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPRXJFAFJFZWTC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33482 is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29820 name: dioxidosulfate(.1-) def: "A sulfur oxide that has formula O2S." [] synonym: "dioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2](.-)" RELATED [ChEBI:] synonym: "SO2(.-)" RELATED [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "[O]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2S/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUHZFSGSXMPIE-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A sulfur oxide that has formula O2S." [] synonym: "dioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO2(2-)" RELATED [IUPAC:] synonym: "[SO2](2-)" RELATED [ChEBI:] synonym: "sulfanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S/c1-3-2/h1-2H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A sulfur oxoanion that has formula HO2S." [] synonym: "hydroxidooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(hydroxythio)oxidanide" RELATED [ChEBI:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]OS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S/c1-3-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYSA-M" RELATED InChIKey [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:15242 alt_id: CHEBI:9569 alt_id: CHEBI:45922 def: "A sulfur oxide that has formula O3S2." [] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(2-)" RELATED [IUPAC:] synonym: "trioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S2O3(2-)" RELATED [IUPAC:] synonym: "thiosulfate ion(2-)" RELATED [ChemIDplus:] synonym: "thiosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3S](2-)" RELATED [IUPAC:] synonym: "thiosulphate" RELATED [ChemIDplus:] synonym: "sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiosulfate" RELATED [KEGG COMPOUND:] synonym: "Hyposulfite" RELATED [KEGG COMPOUND:] synonym: "TETRATHIONATE" RELATED [PDBeChem:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14383-50-7 "CAS Registry Number" xref: Gmelin:2031 "Gmelin Registry Number" xref: PDBeChem:THJ "PDBeChem" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33541 is_a: CHEBI:48154 [Term] id: CHEBI:33541 name: thiosulfate(1-) synonym: "hydrogen sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "HS2O3(-)" RELATED [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00320 "KEGG COMPOUND" 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-) def: "A thiosulfate(1-) that has formula HO3S2." [] 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=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:239829 "Gmelin Registry Number" is_a: CHEBI:33541 relationship: is_tautomer_of CHEBI:33539 [Term] id: CHEBI:33539 name: hydroxidodioxidosulfidosulfate(1-) def: "A thiosulfate(1-) that has formula HO3S2." [] synonym: "hydroxidodioxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2(OH)S](-)" RELATED [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-M" RELATED InChIKey [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 def: "Salts of sulfonic acid" [] synonym: "sulfonates" RELATED [ChEBI:] 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=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDHFUVZGWQCTTF-UHFFFAOYSA-M" RELATED InChIKey [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:45532 alt_id: CHEBI:29921 synonym: "SULFONATE GROUP" RELATED [PDBeChem:] synonym: "sulfonato" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidodioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-S(O)2(O(-))" RELATED [IUPAC:] synonym: "O3S" RELATED FORMULA [ChEBI:] xref: PDBeChem:SFN "PDBeChem" relationship: is_substituent_group_from CHEBI:33543 is_a: CHEBI:24433 [Term] id: CHEBI:33554 name: organosulfonate oxoanion def: "An organic derivative of sulfonic acid in which the sulfonate group is linked directly to carbon." [] synonym: "organosulfonate" RELATED [ChEBI:] synonym: "organosulfonate oxoanions" RELATED [ChEBI:] synonym: "organosulfonates" RELATED [ChEBI:] synonym: "[O-]S([*])(=O)=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:33543 is_a: CHEBI:33552 is_a: CHEBI:25696 [Term] id: CHEBI:22713 name: arenesulfonate synonym: "arenesulfonates" RELATED [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:22493 name: aminobenzenesulfonate synonym: "aminobenzenesulfonates" RELATED [ChEBI:] 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 def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "2-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3906548 "Beilstein Registry Number" xref: Gmelin:329530 "Gmelin Registry Number" xref: ChEBI:c0245 "UM-BBD compID" xref: ChEBI:C06333 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:1015 is_a: CHEBI:22493 [Term] id: CHEBI:19963 name: 3-aminobenzenesulfonate def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "m-aminobenzenesulfonic acid" RELATED [ChEBI:] synonym: "3-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAJAQTYSTDTMCU-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "4-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVBSAKJJOYLTQU-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A toluene that has formula C7H7O3S." [] synonym: "4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-toluene sulfonate" RELATED [ChemIDplus:] synonym: "4-toluenesulfonate" RELATED [UM-BBD:] synonym: "p-toluenesulfonate" RELATED [UM-BBD:] synonym: "4-toluene sulfonate" RELATED [ChemIDplus:] synonym: "toluene-4-sulfonate" EXACT [UM-BBD:] synonym: "4-methylbenzenesulfonic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "tosylate" RELATED [ChEBI:] synonym: "C7H7O3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0301 "UM-BBD compID" xref: Beilstein:1569490 "Beilstein Registry Number" xref: Gmelin:327129 "Gmelin Registry Number" xref: ChemIDplus:16722-51-3 "CAS Registry Number" 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=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVQVMHASNBSOOC-UHFFFAOYSA-M" RELATED InChIKey [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=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSAOGXMGZVFIIE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:18256 [Term] id: CHEBI:33564 name: dihydroxybenzenesulfonate is_a: CHEBI:22713 [Term] id: CHEBI:33565 name: 2,3-dihydroxybenzenesulfonate alt_id: CHEBI:11426 alt_id: CHEBI:20201 def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." [] synonym: "3-sulfocatechol" RELATED [UM-BBD:] synonym: "2,3-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:] synonym: "Oc1cccc(c1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZYDKJOUEPFKMW-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." [] synonym: "4-sulfocatechol" RELATED [UM-BBD:] synonym: "3,4-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:] synonym: "Oc1ccc(cc1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTPDITOEDOAWRU-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An arylmercury compound that has formula C6H4ClHgO3S." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEBDPRHFAWOND-UHFFFAOYSA-L" RELATED InChIKey [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 ester synonym: "arenesulfonate esters" RELATED [ChEBI:] is_a: CHEBI:22713 [Term] id: CHEBI:31991 name: phenol red def: "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney." [] synonym: "alpha-hydroxy-alpha,alpha-bis(p-hydroxyphenyl)-o-toluenesulfonic acid gamma-sultone" RELATED [ChEBI:] synonym: "Phenolsulfonphthalein" RELATED [KEGG COMPOUND:] synonym: "4,4'-(3H-2,1-benzoxathiol-3-ylidene)bisphenol S,S-dioxide" RELATED [ChemIDplus:] synonym: "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-bis(p-hydroxyphenyl)-3H-2,1-benzoxathiole 1,1-dioxide" RELATED [ChEBI:] synonym: "PSP" RELATED [ChemIDplus:] synonym: "Phenol red" EXACT [KEGG COMPOUND:] synonym: "C19H14O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BELBBZDIHDAJOR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12600 "KEGG COMPOUND" xref: Beilstein:326470 "Beilstein Registry Number" xref: KEGG DRUG:D01200 "KEGG DRUG" xref: ChemIDplus:143-74-8 "CAS Registry Number" xref: KEGG COMPOUND:143-74-8 "CAS Registry Number" is_a: CHEBI:38087 is_a: CHEBI:33853 is_a: CHEBI:38088 is_a: CHEBI:38094 relationship: has_role CHEBI:50412 relationship: has_role CHEBI:50407 relationship: has_role CHEBI:33295 [Term] id: CHEBI:8657 name: pyrazolate is_a: CHEBI:38094 is_a: CHEBI:26410 [Term] id: CHEBI:59146 name: 3-tosyloxymethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "dihydro-5,5-dimethyl-3-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methylbenzenesulfonate" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5-dimethyl-3-[(tosyloxy)methyl]dihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "C14H18O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPFZKOVGENAVRB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:59147 name: 3-(4-methoxybenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-methoxybenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methoxybenzenesulfonate" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[[[(4-methoxyphenyl)sulfonyl]oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "C14H18O6S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WLMYUNFAKDPFPM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:59148 name: 3-(benzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (benzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-[[(phenylsulfonyl)oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl benzenesulfonate" RELATED [ChEBI:] synonym: "dihydro-5,5-dimethyl-3-[[(phenylsulfonyl)oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WJKVLVWWXMKMBD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:59149 name: 3-(4-chlorobenzenesulfonyl)oxymethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-chlorobenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(4-chlorobenzenesulfonyl)oxymethyl-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15ClO5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDBZILYPRPDNTH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 is_a: CHEBI:36683 [Term] id: CHEBI:59150 name: 3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-nitrobenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-nitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5-dimethyl-3-(4-nitrobenzenesulfonyloxy)methyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "C13H15NO7S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H15NO7S/c1-13(2)7-9(12(15)21-13)8-20-22(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWYMYLIHUQJMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 is_a: CHEBI:35716 [Term] id: CHEBI:59424 name: bromophenol blue def: "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye." [] synonym: "3',3'',5',5''-tetrabromophenolsulfophthalein" RELATED [ChemIDplus:] synonym: "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromophenol blue, sultone form" RELATED [ChEBI:] synonym: "3',3'',5',5''-tetrabromophenolsulfonephthalein" RELATED [ChemIDplus:] synonym: "C19H10Br4O5S" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDSAIICHUKSCKT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115-39-9 "CAS Registry Number" xref: Beilstein:61698 "Beilstein Registry Number" is_a: CHEBI:38088 is_a: CHEBI:38094 is_a: CHEBI:38087 is_a: CHEBI:33853 is_a: CHEBI:37141 relationship: has_role CHEBI:50412 relationship: has_role CHEBI:50407 relationship: has_role CHEBI:37958 [Term] id: CHEBI:61544 name: 5,5-dimethyl-3-[2-(tosyloxy)ethyl]dihydro-2(3H)-furanone def: "A butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-[2-(tosyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "5,5-dimethyl-3-[(tosyloxy)ethyl]dihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[2-(tosyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "C15H20O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKJRANIILUHHJW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:61545 name: 3-\{[2-(4-methoxyphenylsulfonyl)oxy]ethyl\}-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-{[2-(4-methoxyphenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O6S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H20O6S/c1-15(2)10-11(14(16)21-15)8-9-20-22(17,18)13-6-4-12(19-3)5-7-13/h4-7,11H,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XRUVELZYLVNPFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:61546 name: 3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "C14H18O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H18O5S/c1-14(2)10-11(13(15)19-14)8-9-18-20(16,17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRWFQIZZZNFANG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 [Term] id: CHEBI:61547 name: 3-\{[1-(4-chlorophenylsulfonyl)oxy]ethyl\}-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a [1-(4-chlorophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-chlorobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "C14H17ClO5S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17ClO5S/c1-9(12-8-14(2,3)19-13(12)16)20-21(17,18)11-6-4-10(15)5-7-11/h4-7,9,12H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QBPUSATZGKKPMW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 is_a: CHEBI:36683 [Term] id: CHEBI:61549 name: 5,5-dimethyl-3-\{[1-(4-nitrophenylsulfonyl)oxy]ethyl\}-dihydro-2(3H)-furanone def: "A butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-nitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "5,5-dimethyl-3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-butyrolactone" RELATED [ChEBI:] synonym: "C14H17NO7S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C14H17NO7S/c1-9(12-8-14(2,3)21-13(12)16)22-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,9,12H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ADFXPKPWYXFXBX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:38094 is_a: CHEBI:35716 [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 def: "An arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid." [] 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)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGYZEMWVAWWOB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50010 relationship: has_parent_hydride CHEBI:26775 is_a: CHEBI:22713 [Term] id: CHEBI:50928 name: sorafenib tosylate def: "An arenesulfonate that has formula C21H16ClF3N4O3.C7H8O3S." [] synonym: "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N2-methylpyridine-2-carboxamide mono (4-methylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)urea mono(4-methylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "Nexavar" RELATED BRAND_NAME [DrugBank:] synonym: "C21H16ClF3N4O3.C7H8O3S" RELATED FORMULA [KEGG DRUG:] synonym: "C28H24ClF3N4O6S" RELATED FORMULA [ChEBI:] synonym: "[H+].Cc1ccc(cc1)S([O-])(=O)=O.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=IVDHYUQIDRJSTI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00398 "DrugBank" xref: ChemIDplus:475207-59-1 "CAS Registry Number" is_a: CHEBI:22713 relationship: has_part CHEBI:50924 [Term] id: CHEBI:51491 name: cascade yellow def: "A pyridinium ion that has formula C27H21N3O9S." [] synonym: "5-{2-[1-(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}benzyl)pyridinium-4-yl]-1,3-oxazol-5-yl}-2-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H21N3O9S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PTIUZRZHZRYCJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 is_a: CHEBI:22713 is_a: CHEBI:38275 is_a: CHEBI:46812 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51923 name: calcium crimson def: "An arenesulfonate that has formula C65H69N5O24S2." [] synonym: "5-[(4-{bis[(acetoxymethoxy)carbonyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}phenoxy)ethoxy]phenyl)sulfamoyl]-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C65H69N5O24S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(c(c2)S([O-])(=O)=O)C2=c3cc4CCC[N+]5=c4c(CCC5)c3Oc3c4CCCN5CCCc(cc23)c45)ccc1N(C(=O)OCOC(C)=O)C(=O)OCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C63H65N5O24S2/c1-37(69)84-33-88-55(73)31-67(32-56(74)89-34-85-38(2)70)50-15-5-6-16-52(50)82-25-26-83-53-29-43(17-20-51(53)68(62(75)90-35-86-39(3)71)63(76)91-36-87-40(4)72)64-93(77,78)44-18-19-45(54(30-44)94(79,80)81)57-48-27-41-11-7-21-65-23-9-13-46(58(41)65)60(48)92-61-47-14-10-24-66-22-8-12-42(59(47)66)28-49(57)61/h5-6,15-20,27-30,64H,7-14,21-26,31-36H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DSURMLDVPBQAQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:138067-54-6 "CAS Registry Number" is_a: CHEBI:22713 relationship: has_role CHEBI:51217 [Term] id: CHEBI:32170 name: sultamicillin tosylate def: "An arenesulfonate that has formula C25H30N4O9S2.C7H8O3S." [] synonym: "Sultamicillin tosylate" EXACT [KEGG COMPOUND:] synonym: "Sultamicillin tosilate" RELATED [KEGG COMPOUND:] synonym: "C25H30N4O9S2.C7H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C32H38N4O12S3" RELATED FORMULA [ChEBI:] synonym: "[H+].Cc1ccc(cc1)S([O-])(=O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFCSPKNZHGIDQM-CGAOXQFVSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:83105-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C13129 "KEGG COMPOUND" is_a: CHEBI:22713 relationship: has_part CHEBI:51770 [Term] id: CHEBI:53069 name: 2,4-dinitrobenzenesulfonate def: "A benzenesulfonate anion with two nitro substituents in the 2- and 4-positions." [] synonym: "DNBS" RELATED [ChEBI:] synonym: "2,4-dinitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N2O7S" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVOJUAKDTOOXRF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3912248 "Beilstein Registry Number" xref: Gmelin:241723 "Gmelin Registry Number" is_a: CHEBI:35716 is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:53070 [Term] id: CHEBI:53348 name: benzenesulfonate def: "Any salt of benzenesulfonic acid." [] synonym: "benzenesulfonates" RELATED [ChEBI:] is_a: CHEBI:22713 [Term] id: CHEBI:2669 name: amlodipine benzenesulfonate def: "The benzenesulfonate salt of amlodipine." [] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "amlodipine" RELATED INN [ChEBI:] synonym: "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "Amlodipine besylate" RELATED [KEGG DRUG:] synonym: "Amlodipine besilate" RELATED [KEGG DRUG:] synonym: "C20H25ClN2O5.C6H6O3S" RELATED FORMULA [KEGG DRUG:] synonym: "C26H31ClN2O8S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPBWCRDSRKPIDG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:D00615 "KEGG DRUG" xref: Beilstein:8378713 "Beilstein Registry Number" xref: ChemIDplus:111470-99-6 "CAS Registry Number" xref: KEGG DRUG:111470-99-6 "CAS Registry Number" xref: DrugBank:DB00381 "DrugBank" is_a: CHEBI:53348 relationship: has_part CHEBI:2668 relationship: has_role CHEBI:35620 relationship: has_role CHEBI:38215 relationship: has_role CHEBI:35674 [Term] id: CHEBI:2915 name: atracurium besylate def: "The bisbenzenesulfonate salt of atracurium." [] synonym: "atracurii besilas" RELATED INN [ChemIDplus:] synonym: "besilate d'atracurium" RELATED INN [ChemIDplus:] synonym: "2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "besilato de atracurio" RELATED INN [ChemIDplus:] synonym: "atracurium besilate" RELATED INN [KEGG DRUG:] synonym: "C53H72N2O12.(C6H5O3S)2" RELATED FORMULA [KEGG DRUG:] synonym: "C65H82N2O18S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXZSQOVSEBAPGS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00732 "DrugBank" xref: KEGG DRUG:64228-81-5 "CAS Registry Number" xref: KEGG DRUG:D00758 "KEGG DRUG" xref: ChemIDplus:64228-81-5 "CAS Registry Number" xref: Patent:DE2655883 "Patent" xref: Patent:US4179507 "Patent" xref: Beilstein:3535417 "Beilstein Registry Number" is_a: CHEBI:53348 relationship: has_part CHEBI:2914 relationship: has_role CHEBI:48878 relationship: has_role CHEBI:51371 is_a: CHEBI:35273 [Term] id: CHEBI:3721 name: cisatracurium besylate synonym: "[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXZSQOVSEBAPGS-DONVQRBFSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:53348 is_a: CHEBI:35273 relationship: has_role CHEBI:51371 is_a: CHEBI:2915 relationship: has_role CHEBI:48878 [Term] id: CHEBI:58976 name: p-azobenzenesulfonate def: "The conjugate base of p-azobenzenesulfonic acid." [] synonym: "azobenzene-4-sulfonate" RELATED [ChEBI:] synonym: "p-(phenylazo)benzenesulfonate" RELATED [ChEBI:] synonym: "4-(2-phenyldiazenyl)-benzenesulfonate" RELATED [ChEBI:] synonym: "C12H9N2O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/p-1/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=AJMNDPOSKIBVGX-BUHFOSPRSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:77841 "PubMed citation" xref: Beilstein:4933450 "Beilstein Registry Number" is_a: CHEBI:53348 relationship: is_conjugate_base_of CHEBI:58975 [Term] id: CHEBI:60543 name: m-azobenzenesulfonate def: "The conjugate base of m-azobenzenesulfonic acid." [] synonym: "azobenzene-3-sulfonate" RELATED [ChEBI:] synonym: "3-(2-phenyldiazenyl)-benzenesulfonate" RELATED [ChEBI:] synonym: "3-[(E)-phenyldiazenyl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N2O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cccc(c1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/p-1/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=NUUWITGRVBOIOF-BUHFOSPRSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:13897619 "PubMed citation" is_a: CHEBI:53348 relationship: is_conjugate_base_of CHEBI:60544 [Term] id: CHEBI:6781 name: mesoridazine besylate def: "The benzenesulfonate salt of mesoridazine prepared using equimolar amounts of mesoridazine and benzenesulfonic acid." [] synonym: "10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine monobenzenesulfonate" RELATED [ChemIDplus:] synonym: "(+-)-10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine monobenzenesulfonate" RELATED [ChemIDplus:] synonym: "mesoridazine benzenesulfonate" RELATED [ChemIDplus:] synonym: "Serentil" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Lidanil" RELATED BRAND_NAME [ChEBI:] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Serentil" RELATED BRAND_NAME [ChEBI:] synonym: "mesoridazine monobenzenesulfonate" RELATED [ChEBI:] synonym: "thioridazine-2-sulfoxide besylate" RELATED [ChEBI:] synonym: "Lidanar" RELATED BRAND_NAME [ChEBI:] synonym: "NC 123" RELATED [ChemIDplus:] synonym: "C27H32N2O4S3" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)" RELATED InChI [ChEBI:] synonym: "InChIKey=CRJHBCPQHRVYBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00933 "DrugBank" xref: KEGG DRUG:D00795 "KEGG DRUG" xref: KEGG DRUG:32672-69-8 "CAS Registry Number" xref: ChemIDplus:32672-69-8 "CAS Registry Number" xref: Reaxys:4121451 "Reaxys Registry Number" is_a: CHEBI:53348 relationship: has_part CHEBI:6780 relationship: has_role CHEBI:48561 relationship: has_role CHEBI:35476 [Term] id: CHEBI:3173 name: bretylium tosylate def: "The tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation." [] synonym: "N-ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate" RELATED [ChemIDplus:] synonym: "tosilato de bretilio" RELATED INN [ChemIDplus:] synonym: "(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate" RELATED [ChEBI:] synonym: "(o-bromobenzyl)ethyldimethylammonium p-toluenesulfonate" RELATED [ChemIDplus:] synonym: "tosilate de bretylium" RELATED INN [ChemIDplus:] synonym: "N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "bretylii tosilas" RELATED [ChemIDplus:] synonym: "dimethylethyl-o-bromobenzylammonium-p-toluenesulphonate" RELATED [ChemIDplus:] synonym: "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate" RELATED [ChemIDplus:] synonym: "(2-bromobenzyl)ethyldimethylammonium tosylate" RELATED [ChEBI:] synonym: "C18H24BrNO3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWNWTZZBKCOPM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5702258 "Beilstein Registry Number" xref: KEGG DRUG:D00645 "KEGG DRUG" xref: DrugBank:DB01158 "DrugBank" xref: ChemIDplus:61-75-6 "CAS Registry Number" xref: Patent:US3038004 "Patent" is_a: CHEBI:35273 relationship: has_part CHEBI:3172 is_a: CHEBI:22713 relationship: has_role CHEBI:37887 relationship: has_role CHEBI:38070 relationship: has_role CHEBI:35674 [Term] id: CHEBI:22318 name: alkanesulfonate synonym: "alkanesulfonates" RELATED [ChEBI:] relationship: has_role CHEBI:35703 is_a: CHEBI:33554 [Term] id: CHEBI:32970 name: 2-aminoethanesulfonate def: "An alkanesulfonate that has formula C2H6NO3S." [] synonym: "2-aminoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO3S" RELATED FORMULA [ChEBI:] synonym: "NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3588289 "Beilstein Registry Number" is_a: CHEBI:22318 [Term] id: CHEBI:25223 name: methanesulfonate ester is_a: CHEBI:22318 is_a: CHEBI:48544 [Term] id: CHEBI:19508 name: 2-chloroethyl methanesulfonate relationship: has_role CHEBI:22333 is_a: CHEBI:25223 is_a: CHEBI:36683 [Term] id: CHEBI:19579 name: 2-fluoroethyl methanesulfonate relationship: has_role CHEBI:22333 is_a: CHEBI:25223 is_a: CHEBI:37143 [Term] id: CHEBI:23994 name: ethyl methanesulfonate is_a: CHEBI:25223 relationship: has_role CHEBI:22333 [Term] id: CHEBI:25255 name: methyl methanesulfonate def: "A methanesulfonate ester that has formula C2H6O3S." [] synonym: "Methyl mesylate" RELATED [ChemIDplus:] synonym: "CB1540" RELATED [ChEBI:] synonym: "as-Dimethyl sulfite" RELATED [ChemIDplus:] synonym: "Methanesulfonic acid methyl ester" RELATED [ChemIDplus:] synonym: "methyl methanesulfonate" EXACT [ChEBI:] synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "MMS" RELATED [ChEBI:] synonym: "C2H6O3S" RELATED FORMULA [ChemIDplus:] synonym: "COS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MBABOKRGFJTBAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66-27-3 "CAS Registry Number" is_a: CHEBI:25223 relationship: has_role CHEBI:22333 [Term] id: CHEBI:28901 name: busulfan alt_id: CHEBI:3225 alt_id: CHEBI:18936 def: "A methanesulfonate ester that has formula C6H14O6S2." [] synonym: "1,4-Dimesyloxybutane" RELATED [ChemIDplus:] synonym: "Busulfan" EXACT [KEGG DRUG:] synonym: "1,4-Butanediol dimethanesulfonate" RELATED [ChemIDplus:] synonym: "1,4-Bis(methanesulfonoxy)butane" RELATED [ChemIDplus:] synonym: "butane-1,4-diyl dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Myleran (TN)" RELATED [KEGG DRUG:] synonym: "1,4-Dimethanesulfonoxybutane" RELATED [ChemIDplus:] synonym: "Tetramethylene bis(methanesulfonate)" RELATED [ChemIDplus:] synonym: "C6H14O6S2" RELATED FORMULA [KEGG DRUG:] synonym: "CS(=O)(=O)OCCCCOS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1791786 "Beilstein Registry Number" xref: KEGG DRUG:55-98-1 "CAS Registry Number" xref: KEGG DRUG:D00248 "KEGG DRUG" xref: ChemIDplus:55-98-1 "CAS Registry Number" is_a: CHEBI:25223 relationship: has_role CHEBI:22333 [Term] id: CHEBI:18935 name: hex-3-yne-2,5-diyl bis(methanesulfonate) relationship: has_role CHEBI:22333 is_a: CHEBI:25223 [Term] id: CHEBI:18934 name: hexane-2,5-diyl bis(methanesulfonate) relationship: has_role CHEBI:22333 is_a: CHEBI:25223 [Term] id: CHEBI:59145 name: 3-mesyloxymethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydro-5,5-dimethyl-3-[[(methylsulfonyl)oxy]methyl]-2(3H)-furanone" RELATED [ChEBI:] synonym: "(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl methanesulfonate" RELATED [ChEBI:] synonym: "3-[(mesyloxy)methyl]-5,5-dimethyldihydro-2(3H)-furanone" RELATED [ChEBI:] synonym: "C8H14O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(C)(=O)=O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C8H14O5S/c1-8(2)4-6(7(9)13-8)5-12-14(3,10)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JISQVVRQGZOKPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 is_a: CHEBI:25223 [Term] id: CHEBI:61541 name: 3-[[(methylsulfonyl)oxy]ethyl]-5,5-dimethyldihydro-2(3H)-furanone def: "A butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-[(1-mesyloxy)ethyl]-5,5-dimethylbutyrolactone" RELATED [ChEBI:] synonym: "1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O5S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C9H16O5S/c1-6(14-15(4,11)12)7-5-9(2,3)13-8(7)10/h6-7H,5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDYOCZNEUHOZBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075360 "PubMed citation" is_a: CHEBI:22950 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 def: "An alkanesulfonate that has formula C16H33O3S." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SSILHZFTFWOUJR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3907310 "Beilstein Registry Number" xref: Gmelin:245901 "Gmelin Registry Number" is_a: CHEBI:22318 relationship: is_conjugate_base_of CHEBI:43043 [Term] id: CHEBI:31696 name: indocyanine green def: "A benzoindole that has formula C43H47N2NaO6S2." [] synonym: "Cardio-Green" RELATED [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: "indocyanine green" EXACT [ChemIDplus:] synonym: "Fox Green" RELATED [ChemIDplus:] synonym: "C43H47N2NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MOFVSTNWEDAEEK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4115884 "Beilstein Registry Number" xref: ChemIDplus:3599-32-4 "CAS 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 def: "An alkanesulfonate that has formula CH3O3S." [] 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=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFVFQIVMOAPDHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0347 "UM-BBD compID" is_a: CHEBI:22318 relationship: is_conjugate_base_of CHEBI:27376 [Term] id: CHEBI:39062 name: 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate def: "A ACES that has formula C4H10N2O4S." [] 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=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXNUXBLKRLWFA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39061 relationship: is_tautomer_of CHEBI:39060 is_a: CHEBI:22318 [Term] id: CHEBI:39045 name: 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate def: "A BES that has formula C6H15NO5S." [] 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=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:39043 relationship: is_tautomer_of CHEBI:39041 relationship: is_conjugate_acid_of CHEBI:39046 is_a: CHEBI:22318 [Term] id: CHEBI:39046 name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonate def: "A BES that has formula C6H14NO5S." [] 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=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:39043 relationship: is_conjugate_base_of CHEBI:39045 relationship: is_conjugate_base_of CHEBI:39041 is_a: CHEBI:22318 [Term] id: CHEBI:61904 name: isethionate def: "The alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3." [] synonym: "2-Hydroxyethanesulfonate(1-)" RELATED [SUBMITTER:] synonym: "2-hydroxyethane-1-sulfonate" RELATED [UniProt:] synonym: "Isethionate(1-)" RELATED [SUBMITTER:] synonym: "C2H5O4S" RELATED FORMULA [ChEBI:] synonym: "OCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05123 "KEGG COMPOUND" xref: SUBMITTER:CPD-3745 "MetaCyc" relationship: is_conjugate_base_of CHEBI:1157 is_a: CHEBI:22318 [Term] id: CHEBI:61909 name: ethanesulfonate def: "An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl." [] synonym: "ethylsulfonate" RELATED [ChEBI:] synonym: "ethylsulphonate" RELATED [ChEBI:] synonym: "ethanesulfonate anion" RELATED [ChEBI:] synonym: "ethanesulphonate" RELATED [ChEBI:] synonym: "ethanesulfonic acid anion" RELATED [ChEBI:] synonym: "1-ethanesulfonate" RELATED [ChEBI:] synonym: "2-ethanesulfonate" RELATED [ChEBI:] synonym: "ethane sulphonate" RELATED [ChEBI:] synonym: "ethane-1-sulfonate" RELATED [UniProt:] synonym: "Aethansulfonat" RELATED [ChEBI:] synonym: "C2H5O3S" RELATED FORMULA [ChEBI:] synonym: "CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-10434 "MetaCyc" xref: Reaxys:1856042 "Reaxys Registry Number" is_a: CHEBI:22318 relationship: is_conjugate_base_of CHEBI:42465 [Term] id: CHEBI:61911 name: butane-1-sulfonate def: "An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is butyl." [] synonym: "butane-1-sulfonate(1-)" RELATED [ChEBI:] synonym: "Butan-1-sulfonat" RELATED [ChEBI:] synonym: "butane-1-sulfonate" EXACT [UniProt:] synonym: "1-butanesulfonic acid (1-)" RELATED [SUBMITTER:] synonym: "n-Butylsulfonatanion" RELATED [ChEBI:] synonym: "n-butyl-1-sulfonate (1-)" RELATED [SUBMITTER:] synonym: "butane-1-sulfonic acid anion" RELATED [ChEBI:] synonym: "butane-1-sulfonic acid (1-)" RELATED [SUBMITTER:] synonym: "1-butanesulfonate" RELATED [ChEBI:] synonym: "C4H9O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDHFHIQKOVNCNC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3904079 "Reaxys Registry Number" xref: SUBMITTER:CPD-3744 "MetaCyc" is_a: CHEBI:22318 relationship: is_conjugate_base_of CHEBI:61958 [Term] id: CHEBI:38029 name: carbohydrate sulfonate synonym: "carbohydrate sulfonates" RELATED [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:23008 [Term] id: CHEBI:18953 name: D-mannitol 1,6-bis(methanesulfonate) relationship: has_role CHEBI:22333 is_a: CHEBI:38029 relationship: has_functional_parent CHEBI:16899 [Term] id: CHEBI:18954 name: L-mannitol 1,6-bis(methanesulfonate) relationship: has_role 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 def: "A UDP-sugar having 6-sulfoquinovose as the sugar component." [] synonym: "uridine 5'-[3-(6-sulfo-alpha-D-quinovopyranosyl) dihydrogen diphosphate]" RELATED [ChEBI:] synonym: "uridine 5'-[3-(6-deoxy-6-sulfo-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-6-sulfoquinovose" EXACT [KEGG COMPOUND:] synonym: "C15H23N2O19P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](CS(O)(=O)=O)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQANCGQCBCUSMI-JZMIEXBBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11521 "KEGG COMPOUND" is_a: CHEBI:17297 relationship: has_functional_parent CHEBI:33980 is_a: CHEBI:38029 relationship: is_conjugate_acid_of CHEBI:60009 [Term] id: CHEBI:60009 name: UDP-6-sulfoquinovose(3-) def: "Trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3." [] synonym: "UDP-6-sulfoquinovose" RELATED [UniProt:] synonym: "uridine 5'-[3-(6-deoxy-6-sulfonato-alpha-D-glucopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 5'-[3-(6-sulfonato-alpha-D-quinovopyranosyl) diphosphate]" RELATED [ChEBI:] synonym: "C15H21N2O19P2S" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CS([O-])(=O)=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQANCGQCBCUSMI-JZMIEXBBSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:38029 relationship: is_conjugate_base_of CHEBI:15855 relationship: has_functional_parent CHEBI:33980 is_a: CHEBI:59737 [Term] id: CHEBI:38035 name: hydroxylamine O-sulfonate synonym: "hydroxylamine O-sulfonates" RELATED [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:24401 name: glycosinolate synonym: "glycosinolates" RELATED [ChEBI:] synonym: "glycosinolate" EXACT [ChEBI:] relationship: has_role CHEBI:26619 is_a: CHEBI:35275 is_a: CHEBI:38035 [Term] id: CHEBI:24279 name: glucosinolate 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" EXACT [ChEBI:] synonym: "glucosinolates" RELATED [ChEBI:] is_a: CHEBI:24401 [Term] id: CHEBI:24796 name: indolylmethylglucosinolate synonym: "indolylglucosinolate" RELATED [ChEBI:] synonym: "indole glucosinolates" RELATED [ChEBI:] synonym: "indolylmethyl glucosinolate" RELATED [ChEBI:] synonym: "indolylmethylglucosinolate" EXACT [ChEBI:] synonym: "indolyl glucosinolate" RELATED [ChEBI:] synonym: "indolylmethylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:29028 name: glucobrassicin alt_id: CHEBI:5398 alt_id: CHEBI:60794 alt_id: CHEBI:24815 def: "An indolylmethylglucosinolate that has formula C16H20N2O9S2." [] 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-Indolylmethylglucosinolate" RELATED [ChemIDplus:] synonym: "3-Indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "Glucobrassicin" EXACT [KEGG COMPOUND:] synonym: "C16H20N2O9S2" RELATED FORMULA [ChEBI:] synonym: "C16H20N2O9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C15H18N2O9S2" RELATED FORMULA [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DNDNWOWHUWNBCK-JZYAIQKZSA-N" RELATED InChIKey [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: "glucobrassicin-1-sulfonate" RELATED [ChEBI:] synonym: "1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SENMZATYNLREAD-JZYAIQKZSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08428 "KEGG COMPOUND" xref: KEGG COMPOUND:29702-28-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:29028 [Term] id: CHEBI:27506 name: neoglucobrassicin alt_id: CHEBI:7503 alt_id: CHEBI:25494 synonym: "1-Methoxy-3-indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "1-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "MIMG" RELATED [ChemIDplus:] synonym: "1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Neoglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "1-Methoxy-3-indolylmethylglucosinolate" RELATED [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)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=PKKMITFKYRCCOL-CMZRPVNOSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5187-84-8 "CAS Registry Number" xref: Beilstein:504892 "Beilstein 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: "4-Hydroxyglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CSMYCLLHRFFFLG-IRHMCKRBSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08422 "KEGG COMPOUND" xref: KEGG COMPOUND:83327-20-2 "CAS Registry Number" xref: Beilstein:8172243 "Beilstein Registry Number" 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-methoxy-3-indolylmethylglucosinolate" RELATED [ChEBI:] synonym: "4-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "4-Methoxyglucobrassicin" EXACT [KEGG COMPOUND:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=IIAGSABLXRZUSE-UFRBAHOGSA-N" RELATED InChIKey [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: alkylglucosinolate synonym: "alkylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:5399 name: glucocapparin def: "An alkylglucosinolate that has formula C8H14NO9S2." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=UBTOEGCOMHAXGV-CBQIKETKSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08404 "KEGG COMPOUND" xref: KEGG COMPOUND:497-77-8 "CAS Registry Number" is_a: CHEBI:36445 [Term] id: CHEBI:5414 name: glucoputranjivin def: "An alkylglucosinolate that has formula C10H18NO9S2." [] synonym: "2-methylethylglucosinolate" RELATED [ChEBI:] synonym: "isopropylglucosinolate" RELATED [ChEBI:] synonym: "Glucoputranjivin" EXACT [KEGG COMPOUND:] synonym: "1-S-[2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WGIQZGDVCQDPTG-GBMPTNJUSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08418 "KEGG COMPOUND" xref: KEGG COMPOUND:18432-16-1 "CAS Registry Number" 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WFJBUHOMGSOMHL-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5407 name: glucoiberverin synonym: "Glucoiberverin" EXACT [KEGG COMPOUND:] synonym: "1-S-[4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropylglucosinolate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZCVJVUJGULMO-ZHVGPZTNSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08412 "KEGG COMPOUND" xref: Beilstein:7726720 "Beilstein Registry Number" xref: Beilstein:6749077 "Beilstein Registry Number" xref: KEGG COMPOUND:26888-03-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:36446 [Term] id: CHEBI:5406 name: glucoiberin def: "A sulfoxide that has formula C11H20NO10S3." [] synonym: "Glucoiberin" EXACT [KEGG COMPOUND:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)" RELATED [KEGG COMPOUND:] synonym: "1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylsulfinylpropylglucosinolate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=PHYYADMVYQURSX-GEINXPCQSA-M" RELATED InChIKey [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: "Glucocheirolin" EXACT [KEGG COMPOUND:] synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=OFKKQTQFWWIRBD-ZHVGPZTNSA-M" RELATED InChIKey [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 def: "An alkylglucosinolate that has formula C11H20NO9S2." [] synonym: "sec-butylglucosinolate" RELATED [ChEBI:] synonym: "1-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "Glucocochlearin" EXACT [KEGG COMPOUND:] synonym: "1-S-[2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=TUSWQPFNQXCPGB-FUYPYFFWSA-M" RELATED InChIKey [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 def: "An alkylglucosinolate that has formula C11H20NO9S2." [] synonym: "2-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SKLKAEFXBVWMJP-ZHVGPZTNSA-M" RELATED InChIKey [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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=DYAQCRHEYVANDL-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08408 "KEGG COMPOUND" xref: KEGG COMPOUND:28463-28-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:36447 [Term] id: CHEBI:36448 name: butylglucosinolate def: "An alkylglucosinolate that has formula C11H20NO9S2." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SYVVJZLOTVDBCP-ZHVGPZTNSA-M" RELATED InChIKey [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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GKUMMDFLKGFCKH-URYVQPGZSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7727878 "Beilstein Registry Number" xref: KEGG COMPOUND:21973-56-8 "CAS Registry Number" xref: Beilstein:3916831 "Beilstein Registry Number" xref: KEGG COMPOUND:C08409 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36448 [Term] id: CHEBI:5415 name: glucoraphanin def: "A sulfoxide that has formula C12H22NO10S3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=GMMLNKINDDUDCF-SISVVIKZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:21414-41-5 "CAS Registry Number" xref: Beilstein:6754088 "Beilstein Registry Number" xref: KEGG COMPOUND:C08419 "KEGG COMPOUND" xref: ChemIDplus:21414-41-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:36448 is_a: CHEBI:35813 [Term] id: CHEBI:5405 name: glucoerysolin def: "A sulfone that has formula C12H22NO11S3." [] synonym: "1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-" RELATED [KEGG COMPOUND:] synonym: "Glucoerysolin" EXACT [KEGG COMPOUND:] synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WJMGSLJQEIYHOF-URYVQPGZSA-M" RELATED InChIKey [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 def: "An alkylglucosinolate that has formula C12H22NO9S2." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SPOQDEMWLUGCEW-IAYUFQOSSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5401 name: glucocleomin synonym: "2-hydroxy-2-methylbutylglucosinolate" RELATED [IUPAC:] synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JEOJIKMFKHSAJU-IGHGXYNPSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08406 "KEGG COMPOUND" xref: KEGG COMPOUND:36286-64-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:36449 [Term] id: CHEBI:36450 name: pentylglucosinolate def: "An alkylglucosinolate that has formula C12H22NO9S2." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HWFSIYKVSPYQJX-URYVQPGZSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5396 name: glucoberteroin synonym: "Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-" RELATED [KEGG COMPOUND:] synonym: "Glucoberteroin" EXACT [KEGG COMPOUND:] synonym: "1-S-[6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFPHTVXBPLRLX-ZMHPAJMFSA-M" RELATED InChIKey [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 def: "A sulfoxide that has formula C13H24NO10S3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=HUCGRJSHMZWRQQ-LJBAHSCYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08400 "KEGG COMPOUND" xref: KEGG COMPOUND:499-37-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:36450 is_a: CHEBI:35813 [Term] id: CHEBI:36451 name: alkenylglucosinolate synonym: "alkenylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:9162 name: sinigrin def: "An alkenylglucosinolate that has formula C10H16NO9S2." [] synonym: "Sinigrin" EXACT [KEGG COMPOUND:] synonym: "allylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=PHZOWSSBXJXFOR-HOQQJHGQSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3952-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C08427 "KEGG COMPOUND" xref: Beilstein:1407048 "Beilstein Registry Number" is_a: CHEBI:36451 [Term] id: CHEBI:5411 name: gluconapin def: "An alkenylglucosinolate that has formula C11H18NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gluconapin" EXACT [KEGG COMPOUND:] synonym: "3-butenylglucosinolate" RELATED [ChEBI:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=PLYQBXHVYUJNQB-ZHVGPZTNSA-M" RELATED InChIKey [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 def: "A sulfoxide that has formula C12H20NO10S3." [] 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=1S/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+,25?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFLXCZJBYSPSKU-SISVVIKZSA-M" RELATED InChIKey [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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-RNFCHCRPSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:6773020 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:5411 [Term] id: CHEBI:8454 name: progoitrin def: "A xi-progoitrin that has formula C11H18NO10S2." [] 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: "(R)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChemIDplus:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-ILPXZUKPSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:585-95-5 "CAS Registry Number" xref: KEGG COMPOUND:585-95-5 "CAS Registry Number" xref: Beilstein:6640047 "Beilstein Registry Number" xref: Beilstein:3725711 "Beilstein Registry Number" xref: KEGG COMPOUND:C08425 "KEGG COMPOUND" is_a: CHEBI:47798 [Term] id: CHEBI:47797 name: epi-progoitrin def: "A xi-progoitrin that has formula C11H18NO10S2." [] synonym: "(S)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:] synonym: "epiprogoitrin" RELATED [ChemIDplus:] synonym: "1-S-[(3S)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-AUYZFIFFSA-M" RELATED InChIKey [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 def: "An alkenylglucosinolate that has formula C12H20NO9S2." [] synonym: "4-pentenylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=XMJFVIGTHMOGNZ-URYVQPGZSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:19041-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C08403 "KEGG COMPOUND" xref: Beilstein:5161206 "Beilstein Registry Number" 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-hydroxypent-4-enylglucosinolate" RELATED [ChEBI:] synonym: "2-hydroxy-4-pentenylglucosinolate" 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEGLQSKFSKZGRO-IAYUFQOSSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C08416 "KEGG COMPOUND" xref: KEGG COMPOUND:19764-03-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:5397 [Term] id: CHEBI:36452 name: aralkylglucosinolate synonym: "aralkylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:17127 name: glucotropeolin alt_id: CHEBI:5425 alt_id: CHEBI:14317 alt_id: CHEBI:22749 alt_id: CHEBI:24295 def: "An aralkylglucosinolate that has formula C14H19NO9S2." [] synonym: "1-S-[2-phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl glucosinolate" RELATED [ChEBI:] synonym: "Glucotropaeolin" RELATED [KEGG COMPOUND:] synonym: "Glucotropeolin" EXACT [KEGG COMPOUND:] synonym: "benzylglucosinolate" RELATED [ChEBI:] synonym: "C14H19NO9S2" 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=1S/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)/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQGLQYQXUKHWPX-LPUQOGTASA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:499-26-3 "CAS Registry Number" xref: Beilstein:61369 "Beilstein Registry Number" xref: KEGG COMPOUND:C02153 "KEGG COMPOUND" xref: KEGG COMPOUND:499-26-3 "CAS Registry Number" is_a: CHEBI:36452 relationship: is_conjugate_acid_of CHEBI:58021 [Term] id: CHEBI:5409 name: glucolimnanthin synonym: "Glucolimnanthin" EXACT [KEGG COMPOUND:] synonym: "3-methoxybenzylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[2-(3-methoxyphenyl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=RYDIUEJGEAUJAI-LFHLZQBKSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:4044035 "Beilstein Registry Number" xref: KEGG COMPOUND:111810-95-8 "CAS Registry Number" xref: KEGG COMPOUND:C08414 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17127 [Term] id: CHEBI:15911 name: desulfoglucotropeolin alt_id: CHEBI:14131 alt_id: CHEBI:23647 alt_id: CHEBI:4455 synonym: "1-S-(N-hydroxy-2-phenylethanimidoyl)-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] 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=1S/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:] synonym: "InChIKey=QXWFHEDNDCNERW-LPUQOGTASA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01069 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17127 [Term] id: CHEBI:5413 name: gluconasturtiin def: "An aralkylglucosinolate that has formula C15H20NO9S2." [] synonym: "1-S-[3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "phenethylglucosinolate" RELATED [ChEBI:] synonym: "2-phenylethylglucosinolate" RELATED [ChEBI:] synonym: "Gluconasturtiin" EXACT [KEGG COMPOUND:] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=CKIJIGYDFNXSET-LFHLZQBKSA-M" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:499-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C08417 "KEGG COMPOUND" xref: Beilstein:3746836 "Beilstein Registry Number" 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 def: "A Cy3 dye that has formula C43H50N4O14S2." [] synonym: "Cy3 dye" RELATED [ChemIDplus:] synonym: "cyanine dye 3" RELATED [ChemIDplus:] synonym: "Cy 3" RELATED [ChemIDplus:] 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: "C43H50N4O14S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)" RELATED InChI [ChEBI:] synonym: "InChIKey=OHOQEZWSNFNUSY-UHFFFAOYSA-N" RELATED InChIKey [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(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SOVMUUCAZOFIQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37987 is_a: CHEBI:33554 [Term] id: CHEBI:38039 name: Cy5-bifunctional dye synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)" RELATED InChI [ChEBI:] synonym: "InChIKey=MGIODCZGPVDROX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:37989 is_a: CHEBI:33554 [Term] id: CHEBI:38047 name: Cy5-monofunctional dye(1-) def: "A Cy5 dye that has formula C37H42N3O10S2." [] synonym: "1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H42N3O10S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=WXWLHDCCGVWTDZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7330311 "Beilstein Registry Number" is_a: CHEBI:37989 is_a: CHEBI:33554 [Term] id: CHEBI:38088 name: sultone def: "An intramolecular cyclic ester of a hydroxy sulfonic acid, analogous to lactone." [] synonym: "sultones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 is_a: CHEBI:35701 [Term] id: CHEBI:39006 name: 2-(N-morpholino)ethanesulfonate def: "A MES that has formula C6H12NO4S." [] 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=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3668663 "Beilstein Registry Number" xref: Gmelin:329231 "Gmelin 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-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(morpholin-4-ium-4-yl)ethanesulfonate" RELATED [IUPAC:] synonym: "2-(N-MORPHOLINO)-ETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCOCC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)" RELATED InChI [ChEBI:] synonym: "InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:MES "PDBeChem" 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 def: "An organosulfonate oxoanion that has formula CF3O3S." [] synonym: "trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CF3SO3(-)" RELATED [ChEBI:] synonym: "TfO(-)" RELATED [ChEBI:] synonym: "Trifluormethansulfonat" RELATED [ChEBI:] synonym: "Triflat" RELATED [ChEBI:] synonym: "CF3O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITMCEJHCFYSIIV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:2806 "Gmelin Registry Number" xref: Beilstein:1909316 "Beilstein Registry Number" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:48511 [Term] id: CHEBI:51128 name: acamprosate(1-) def: "An organosulfonate oxoanion that has formula C5H10NO4S." [] synonym: "3-acetamidopropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 [Term] id: CHEBI:51955 name: DY-650 def: "An oxonium betaine that has formula C40H50N2O6S." [] synonym: "2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H50N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H50N2O6S/c1-10-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(48-34)38(3,4)5)15-14-16-35-40(8,9)31-22-28(49(45,46)47)18-19-32(31)41(35)20-13-11-12-17-37(43)44/h14-16,18-19,21-25H,10-13,17,20H2,1-9H3,(H-,43,44,45,46,47)" RELATED InChI [ChEBI:] synonym: "InChIKey=ONFSXJMYWBTTBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:33554 is_a: CHEBI:51978 [Term] id: CHEBI:51951 name: DY-635 def: "An oxonium betaine that has formula C38H46N2O6S." [] synonym: "2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H46N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H-,41,42,43,44,45)" RELATED InChI [ChEBI:] synonym: "InChIKey=XWNKYHHWGYBOJU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:33554 is_a: CHEBI:51978 [Term] id: CHEBI:51944 name: DY-615 def: "An oxonium betaine that has formula C32H38N2O6S." [] synonym: "2-[3-(7-amino-2-tert-butyl-4H-chromen-4-ylidene)prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-(7-amino-2-tert-butylchromenium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H38N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H38N2O6S/c1-31(2,3)29-18-21(24-15-13-22(33)19-27(24)40-29)10-9-11-28-32(4,5)25-20-23(41(37,38)39)14-16-26(25)34(28)17-8-6-7-12-30(35)36/h9-11,13-16,18-20H,6-8,12,17,33H2,1-5H3,(H-,35,36,37,38,39)" RELATED InChI [ChEBI:] synonym: "InChIKey=YEDORPQPNSDCLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:33554 is_a: CHEBI:51978 [Term] id: CHEBI:51945 name: DY-630 def: "An oxonium betaine that has formula C36H46N2O6S." [] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O6S/c1-8-37(9-2)26-17-19-28-25(22-33(35(3,4)5)44-31(28)23-26)14-13-15-32-36(6,7)29-24-27(45(41,42)43)18-20-30(29)38(32)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMSXTBKPLVKZPZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 is_a: CHEBI:33554 is_a: CHEBI:51978 [Term] id: CHEBI:51965 name: DY-675 def: "An oxonium betaine that has formula C42H46N2O6S." [] synonym: "1-(5-carboxypentyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N2O6S/c1-7-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(50-38)29-15-10-8-11-16-29)17-14-18-39-42(5,6)34-24-31(51(47,48)49)20-21-35(34)43(39)22-13-9-12-19-40(45)46/h8,10-11,14-18,20-21,23-27H,7,9,12-13,19,22H2,1-6H3,(H-,45,46,47,48,49)" RELATED InChI [ChEBI:] synonym: "InChIKey=PNUDNCMOAMXWBY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51970 name: DY-680 def: "An oxonium betaine that has formula C36H46N2O6S." [] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O6S/c1-8-37(9-2)25-17-19-28-29(35(3,4)5)23-26(44-32(28)22-25)14-13-15-33-36(6,7)30-24-27(45(41,42)43)18-20-31(30)38(33)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)" RELATED InChI [ChEBI:] synonym: "InChIKey=MKFSAJGTFVVEDX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51976 name: DY-700 def: "An oxonium betaine that has formula C39H44N2O6S." [] synonym: "1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H44N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)" RELATED InChI [ChEBI:] synonym: "InChIKey=YWNYFNQFSHZTFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:51978 [Term] id: CHEBI:51979 name: DY-730 def: "An oxonium betaine that has formula C38H48N2O6S." [] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H48N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H48N2O6S/c1-8-39(9-2)28-19-21-30-27(24-35(37(3,4)5)46-33(30)25-28)16-12-10-13-17-34-38(6,7)31-26-29(47(43,44)45)20-22-32(31)40(34)23-15-11-14-18-36(41)42/h10,12-13,16-17,19-22,24-26H,8-9,11,14-15,18,23H2,1-7H3,(H-,41,42,43,44,45)" RELATED InChI [ChEBI:] synonym: "InChIKey=KDQUODNBHKNYAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51978 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:51983 name: DY-750 def: "An oxonium betaine that has formula C42H52N2O6S." [] synonym: "2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H52N2O6S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H52N2O6S/c1-10-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(50-36)40(3,4)5)17-13-11-14-18-37-42(8,9)33-24-30(51(47,48)49)20-21-34(33)43(37)22-16-12-15-19-39(45)46/h11,13-14,17-18,20-21,23-27H,10,12,15-16,19,22H2,1-9H3,(H-,45,46,47,48,49)" RELATED InChI [ChEBI:] synonym: "InChIKey=GSUNDTMFNNPYFK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:51978 is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52014 name: di-8-ANEPPS dye def: "An iminium betaine that has formula C36H52N2O3S." [] synonym: "3-(4-{2-[5-(dioctylamino)-1-naphthyl]vinyl}pyridinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H52N2O3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cccc2c(cccc12)N(CCCCCCCC)CCCCCCCC)c1cc[n+](CCCS([O-])(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-27-38(28-14-12-10-8-6-4-2)36-21-16-19-34-33(18-15-20-35(34)36)23-22-32-24-29-37(30-25-32)26-17-31-42(39,40)41/h15-16,18-25,29-30H,3-14,17,26-28,31H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXGJVSDFWOMWKJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:35285 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52038 name: DY-480XL def: "A pyridinium salt that has formula C26H30N2O7S." [] synonym: "1-(5-carboxypentyl)-6-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridinium-3-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H30N2O7S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H30N2O7S/c1-3-27(4-2)22-12-9-19-16-20(26(31)35-24(19)17-22)10-11-21-13-14-23(36(32,33)34)18-28(21)15-7-5-6-8-25(29)30/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=XWKHECGJHWMWTB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38188 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52039 name: DY-485XL def: "A pyridinium salt that has formula C25H30N2O7S." [] synonym: "3-(4-{7-[(5-carboxypentyl)(ethyl)amino]-2-oxo-2H-chromen-3-yl}pyridinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H30N2O7S" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H30N2O7S/c1-2-27(13-5-3-4-7-24(28)29)21-9-8-20-17-22(25(30)34-23(20)18-21)19-10-14-26(15-11-19)12-6-16-35(31,32)33/h8-11,14-15,17-18H,2-7,12-13,16H2,1H3,(H-,28,29,31,32,33)" RELATED InChI [ChEBI:] synonym: "InChIKey=PDKDKIZVZVKGTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38188 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52041 name: DY-520XL synonym: "[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H30N2O7S/c1-3-28(4-2)22-12-11-20-16-21(26(31)35-23(20)17-22)10-9-19-13-15-27(18-24(19)36(32,33)34)14-7-5-6-8-25(29)30/h9-13,15-18H,3-8,14H2,1-2H3,(H-,29,30,32,33,34)" RELATED InChI [ChEBI:] synonym: "InChIKey=ITOJDWVAIOLCMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:38188 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52074 name: EVOblue-30 dye def: "An iminium betaine that has formula C21H25N3O6S." [] synonym: "3-[{3-[(2-carboxyethyl)(methyl)iminio]-3H-phenoxazin-7-yl}(ethyl)amino]propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H25N3O6S" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H25N3O6S/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29)" RELATED InChI [ChEBI:] synonym: "InChIKey=RCTKCVWZEGPPCK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:35285 [Term] id: CHEBI:51746 name: Alexa Fluor 405 def: "A fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate." [] synonym: "tris(N,N-diethylethanaminium) 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 405 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C28H21N2O15S3.3C6H16N" RELATED FORMULA [ChEBI:] synonym: "C46H69N5O15S3" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H24N2O15S3.3C6H15N/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18;3*1-4-7(5-2)6-3/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JLDSMZIBHYTPPR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: has_role CHEBI:51217 relationship: has_parent_hydride CHEBI:39106 is_a: CHEBI:33554 relationship: has_part CHEBI:45791 is_a: CHEBI:46850 [Term] id: CHEBI:52740 name: DY-782(2-) def: "The anion of DY-782." [] synonym: "2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H48N2O12S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNVPTVBOZDYWJL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52790 name: Alexa Fluor 480(3-) def: "The anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate." [] synonym: "2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H11N2O11S2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWJHMOVSIFSCKQ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:37929 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:42492 [Term] id: CHEBI:52791 name: Alexa Fluor 430(1-) def: "A chromenone that has formula C27H27F3NO9S." [] synonym: "[9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H27F3NO9S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2C1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28F3NO9S/c1-26(2)13-15(14-41(36,37)38)16-10-18-20(27(28,29)30)12-25(35)39-21(18)11-17(16)19(26)6-4-3-5-7-24(34)40-31-22(32)8-9-23(31)33/h10-13,19H,3-9,14H2,1-2H3,(H,36,37,38)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGZAMNKHXVUYLI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:38445 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:51484 name: Alexa Fluor 430 def: "A chromenone that has formula C32H42F3N3O9S." [] synonym: "Alexa Fluor 430 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "N,N-diethylethanaminium [9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42F3N3O9S" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2C1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C27H28F3NO9S.C6H15N/c1-26(2)13-15(14-41(36,37)38)16-10-18-20(27(28,29)30)12-25(35)39-21(18)11-17(16)19(26)6-4-3-5-7-24(34)40-31-22(32)8-9-23(31)33;1-4-7(5-2)6-3/h10-13,19H,3-9,14H2,1-2H3,(H,36,37,38);4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LSCSIUDRPJQHTM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38037 is_a: CHEBI:38445 is_a: CHEBI:38275 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:45791 relationship: has_part CHEBI:52791 [Term] id: CHEBI:52821 name: DY-631(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O9S2/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJTQASBWGKXGQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52822 name: DY-633(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H48N2O9S2/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDIIPKBJLVGAQB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52823 name: DY-636(1-) def: "An anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end." [] synonym: "2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H46N2O9S2/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEZIPWNLFSPNKN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52824 name: DY-651(1-) def: "An anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end." [] synonym: "2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H49N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C40H50N2O9S2/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIJLEYBNUJYTPK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52825 name: DY-676(1-) def: "An anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end." [] synonym: "3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBMAAKLVCZOOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52827 name: DY-681(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H46N2O9S2/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKHCUIVOUVDSDS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52833 name: DY-731(1-) def: "An anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H48N2O9S2/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBJDLINWYCBBT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52830 name: DY-701(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H43N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C39H44N2O9S2/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCQHXXGZKXIVIT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52834 name: DY-751(1-) def: "An anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end." [] synonym: "2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H51N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H52N2O9S2/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSBZTYYAVSYOD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52835 name: DY-776(1-) def: "An anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end." [] synonym: "3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C44H48N2O9S2/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDUPAVSAWSACQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52861 name: pyranine(3-) def: "A pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions." [] synonym: "8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H7O10S3" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OBJOZRVSMLPASY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Beilstein:4057573 "Beilstein Registry Number" is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_parent_hydride CHEBI:39106 [Term] id: CHEBI:52866 name: lissamine rhodamine anion def: "An anionic fluorescent dye derived from sulforhodamine." [] synonym: "lissamine rhodamine(1-)" RELATED [ChEBI:] synonym: "4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H33N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H34N2O7S2/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZDMJUSJBQBQL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52868 name: lucifer yellow anion def: "An anionic fluorescent dye derived from 4-amino-1,8-naphthalimide." [] synonym: "lucifer yellow(2-)" RELATED [ChEBI:] synonym: "6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H8N4O9S2" RELATED FORMULA [ChEBI:] synonym: "NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C13H10N4O9S2/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BWLXPDSCKRCNGX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 relationship: has_functional_parent CHEBI:40071 [Term] id: CHEBI:52872 name: merocyanine 540 anion def: "An anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end." [] synonym: "3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "merocyanine 540(1-)" RELATED [ChEBI:] synonym: "C26H32N3O6S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKDUSRXOWAXOCO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:38814 [Term] id: CHEBI:52873 name: NIR-1(2-) def: "An anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end." [] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR-1 anion" RELATED [ChEBI:] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H40N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C38H42N2O11S3/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNIXKWSQYBOVOD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52874 name: NIR-2(2-) def: "An anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end." [] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR-2 anion" RELATED [ChEBI:] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H38N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H40N2O11S3/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGQVXOCXMCBNP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52875 name: NIR-3(2-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end." [] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "NIR-3 anion" RELATED [ChEBI:] synonym: "C36H42N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWDVADZFOIKVNO-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:37960 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52876 name: NIR-4(2-) def: "An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end." [] synonym: "NIR-4 anion" RELATED [ChEBI:] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H40N2O11S3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAONPJMZYMANRD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52905 name: SNIR1(1-) def: "An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "SNIR1 anion" RELATED [ChEBI:] synonym: "3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H35IN3O7S2" RELATED FORMULA [ChEBI:] synonym: "CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQHQZAMFRVIDKW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 is_a: CHEBI:33554 [Term] id: CHEBI:52906 name: SNIR2(1-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "SNIR2 anion" RELATED [ChEBI:] synonym: "(2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37IN3O7S2" RELATED FORMULA [ChEBI:] synonym: "CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38IN3O7S2/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKEAUPFBSDWWTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 is_a: CHEBI:52840 relationship: has_role CHEBI:51217 is_a: CHEBI:37960 [Term] id: CHEBI:52907 name: SNIR4(2-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "(2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "SNIR4 dianion" RELATED [ChEBI:] synonym: "SNIR4 anion" RELATED [ChEBI:] synonym: "2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H36IN3O10S3" RELATED FORMULA [ChEBI:] synonym: "CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GNQRIBYFMMSWCZ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 relationship: has_role CHEBI:51217 is_a: CHEBI:52840 is_a: CHEBI:33554 [Term] id: CHEBI:52921 name: sulforhodamine G anion def: "An anionic fluorescent dye derived from sulforhodamine." [] synonym: "sulforhodamine G (1-)" RELATED [ChEBI:] synonym: "4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPNXPMVQMFVPTF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 [Term] id: CHEBI:52923 name: texas red DHPE(1-) def: "An anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond." [] synonym: "5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4lambda(5)-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "texas red DHPE anion" RELATED [ChEBI:] synonym: "C68H101N3O14PS2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H102N3O14PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JALOZFRSAHEMML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:52157 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 is_a: CHEBI:16038 [Term] id: CHEBI:52291 name: texas red DHPE def: "An organic heteroheptacyclic compound that has formula C74H117N4O14PS2." [] synonym: "N,N-diethylethanaminium 5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Texas Red 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine, triethylammonium salt" RELATED [ChEBI:] synonym: "C74H117N4O14PS2" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H102N3O14PS2.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68;1-4-7(5-2)6-3/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80);4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DLENCXDZIZEKQI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52157 relationship: has_role CHEBI:51217 is_a: CHEBI:46850 relationship: has_part CHEBI:52923 [Term] id: CHEBI:52953 name: Alexa Fluor 488 para-isomer(2-) def: "The dianion of Alexa Fluor 488 para-isomer." [] synonym: "4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12N2O11S2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OWJHMOVSIFSCKQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: has_role CHEBI:51217 is_a: CHEBI:37929 [Term] id: CHEBI:52954 name: Alexa Fluor 488 meta-isomer(2-) def: "The dianion of Alexa Fluor 488 meta-isomer." [] synonym: "5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12N2O11S2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YVIJCAVEXNFXIS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52955 name: Alexa Fluor 610-X(2-) def: "A cationic fluorescent dye derived from a heteropentacyclic ring system." [] synonym: "Alexa Fluor 610-X dication" RELATED [ChEBI:] synonym: "2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 610-X cation" RELATED [ChEBI:] synonym: "C46H45Cl3N4O14S3" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H47Cl3N4O14S3/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GGUZJJWHMIUOBS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:38164 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:52677 name: Alexa Fluor 610-X def: "A fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system." [] synonym: "bis(N,N-diethylethanaminium) 2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 610-X carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C58H77Cl3N6O14S3" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C46H47Cl3N4O14S3.2C6H15N/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56;2*1-4-7(5-2)6-3/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKYXNIZPVRWSAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:38164 is_a: CHEBI:46850 relationship: has_role CHEBI:51217 relationship: has_part CHEBI:45791 relationship: has_part CHEBI:52955 [Term] id: CHEBI:52967 name: magnesium orange G(2-) def: "A cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene." [] synonym: "7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium orange G dication" RELATED [ChEBI:] synonym: "magnesium orange G cation" RELATED [ChEBI:] synonym: "C16H10N2O7S2.8H2O" RELATED FORMULA [ChEBI:] synonym: "C16H26N2O15S2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12N2O7S2.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);8*1H2/p-2/b18-17+;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YKSIMRHXTXQDQT-GYWJLNJGSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:37533 relationship: has_role CHEBI:51217 is_a: CHEBI:33554 [Term] id: CHEBI:53277 name: poly(styrene-4-sulfonate) def: "A polymer composed of repeating 4-ethylbenzenesulfonate groups." [] synonym: "poly[1-(4-sulfonatophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polystyrene sulfonate" RELATED [SUBMITTER:] synonym: "PSS" RELATED [SUBMITTER:] synonym: "polystyrenesulfonate" RELATED [SUBMITTER:] synonym: "poly(styrene sulfonate)" RELATED [SUBMITTER:] synonym: "C8H7O3S" RELATED FORMULA [ChEBI:] xref: Beilstein:10779809 "Beilstein Registry Number" xref: Beilstein:8401260 "Beilstein Registry Number" xref: Beilstein:9384118 "Beilstein Registry Number" is_a: CHEBI:53270 is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:53278 [Term] id: CHEBI:53733 name: remazole orange-3R (2-) def: "The dianionic form of the azo dye remazole orange-3R." [] synonym: "6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H17N3O11S3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2/b23-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=INOIOAWTVPHTCJ-GHVJWSGMSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:8812268 "Beilstein Registry Number" is_a: CHEBI:33554 is_a: CHEBI:37533 is_a: CHEBI:35850 relationship: has_role CHEBI:37958 [Term] id: CHEBI:53734 name: remazole black-GR (4-) def: "The tetraanionic form of the azo dye remazole black-GR." [] synonym: "4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21N5O19S6" RELATED FORMULA [ChEBI:] synonym: "Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28+,31-29+" RELATED InChI [ChEBI:] synonym: "InChIKey=OTKRGWXWWWNPKU-FUEWEDNTSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:8182595 "Beilstein Registry Number" is_a: CHEBI:33554 is_a: CHEBI:35850 is_a: CHEBI:48960 relationship: has_role CHEBI:37958 [Term] id: CHEBI:55384 name: camphorsulfonate anion def: "The conjugate base of camphorsulfonic acid." [] synonym: "2-oxobornane-10-sulphonate" RELATED [ChEBI:] synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxobornane-10-sulfonate" RELATED [ChEBI:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3909522 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:55379 is_a: CHEBI:33554 [Term] id: CHEBI:55408 name: (S)-camphorsulfonate def: "The S enantiomer of camphorsulfonate." [] synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-XVKPBYJWSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3653224 "Beilstein Registry Number" is_a: CHEBI:55384 relationship: is_enantiomer_of CHEBI:55407 relationship: is_conjugate_base_of CHEBI:55403 [Term] id: CHEBI:55407 name: (R)-camphorsulfonate def: "The R enantiomer of camphorsulfonate." [] synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "R-camphorsulfonate anion" RELATED [ChEBI:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-GMSGAONNSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3909523 "Beilstein Registry Number" is_a: CHEBI:55384 relationship: is_enantiomer_of CHEBI:55408 relationship: is_conjugate_base_of CHEBI:55401 [Term] id: CHEBI:9729 name: trimethaphan camsylate def: "The (R)-camphorsulfonate salt of trimethaphan." [] synonym: "Trimethaphan 10-camphorsulfonate" RELATED [ChemIDplus:] synonym: "cansilato de trimetafano" RELATED INN [ChemIDplus:] synonym: "d-3,4-(1',3'-Dibenzyl-2'-ketoimidazolido)-1,2-trimethylenethiophanium d-camphorsulfonate" RELATED [ChemIDplus:] synonym: "Trimetaphan camphorsulfonate" RELATED [ChemIDplus:] synonym: "trimetaphan camsilate" RELATED INN [KEGG DRUG:] synonym: "trimethaphan camphorsulphonate" RELATED [ChEBI:] synonym: "Trimethaphan camphorsulfonate" RELATED [ChemIDplus:] synonym: "1,3-Dibenzyldecahydro-2-oxo-imidazo(4,5-c)thieno(1,2-a)thiolium 2-oxo-10-boranesulfonate" RELATED [ChemIDplus:] synonym: "trimetaphani camsilas" RELATED INN [ChemIDplus:] synonym: "Trimetaphan camsilate" RELATED [ChemIDplus:] synonym: "Trimetaphan camsylate" RELATED [ChemIDplus:] synonym: "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)-thiolium 2-oxo-10-bornanesulfonate (1:1)" RELATED [ChemIDplus:] synonym: "1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)thiolium 10-camphorsulfonate" RELATED [ChemIDplus:] synonym: "camsilate de trimetaphan" RELATED INN [ChemIDplus:] synonym: "C32H40N2O5S2" RELATED FORMULA [ChEBI:] synonym: "C22H25N2OS.C10H15O4S" RELATED FORMULA [KEGG DRUG:] synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HALWUDBBYKMYPW-STOWLHSFSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:6196640 "PubMed citation" xref: KEGG DRUG:D00612 "KEGG DRUG" xref: Beilstein:4114455 "Beilstein Registry Number" xref: ChemIDplus:68-91-7 "CAS Registry Number" is_a: CHEBI:55339 relationship: has_part CHEBI:9728 relationship: has_part CHEBI:55407 [Term] id: CHEBI:58430 name: (S)-2-hydroxypropyl-CoM(1-) def: "Conjugate base of (S)-2-hydroxypropyl-CoM." [] synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O4S2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-YFKPBYRVSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18288 is_a: CHEBI:33554 [Term] id: CHEBI:58458 name: (R)-2-hydroxypropyl-CoM(1-) def: "Conjugate base of (R)-2-hydroxypropyl-CoM." [] synonym: "2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O4S2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-RXMQYKEDSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18354 is_a: CHEBI:33554 [Term] id: CHEBI:59248 name: sulcofuronate def: "Conjugate base of sulcofuron." [] synonym: "5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulcofuron anion" RELATED [ChEBI:] synonym: "C19H11Cl4N2O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKUMTCOTMQPYTQ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:59246 [Term] id: CHEBI:59661 name: colistimethate(5-) def: "A mixture where R = H or Me. The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate." [] synonym: "colistimethate penta-anion" RELATED [ChEBI:] synonym: "colistin methanesulfonate(5-)" RELATED [ChEBI:] synonym: "C57H102N16O28S5R" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:59662 relationship: has_part CHEBI:59666 relationship: has_part CHEBI:59667 [Term] id: CHEBI:59666 name: colistimethate A(5-) def: "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A." [] synonym: "polymyxin E1 methanesulfonate(5-)" RELATED [ChEBI:] synonym: "colistin A methanesulfonate(5-)" RELATED [ChEBI:] synonym: "colistimethate A penta-anion" RELATED [ChEBI:] synonym: "polymyxin E1 methanesulfonate penta-anion" RELATED [ChEBI:] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H105N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSSIRFLGSWHWDE-NHYGBIDUSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:59669 [Term] id: CHEBI:59667 name: colistimethate B(5-) def: "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B." [] synonym: "polymyxin E2 methanesulfonate penta-anion" RELATED [ChEBI:] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "colistin B methanesulfonate(5-)" RELATED [ChEBI:] synonym: "polymyxin E2 methanesulfonate(5-)" RELATED [ChEBI:] synonym: "colistimethate B penta-anion" RELATED [ChEBI:] synonym: "C57H103N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFSJNVZGJOIDRT-BJISPZADSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:59671 [Term] id: CHEBI:57552 name: 2-oxopropyl-CoM(1-) def: "Conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function." [] synonym: "2-oxopropyl-coenzyme M(1-)" RELATED [ChEBI:] synonym: "2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonate" RELATED [ChEBI:] synonym: "2-oxopropyl-CoM anion" RELATED [ChEBI:] synonym: "2-[(2-oxopropyl)sulfanyl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O4S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15881 is_a: CHEBI:33554 [Term] id: CHEBI:58246 name: sulfonatoacetaldehyde def: "An organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3." [] synonym: "sulfonatoacetaldehyde anion" RELATED [ChEBI:] synonym: "2-oxoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonatoacetaldehyde(1-)" RELATED [ChEBI:] synonym: "2-oxoethane-1-sulfonate" RELATED [ChEBI:] synonym: "C2H3O4S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTJIXCMSHWPJJE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17717 is_a: CHEBI:33554 [Term] id: CHEBI:58286 name: methyl-CoM(1-) def: "An organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3." [] synonym: "methyl-coenzyme M(1-)" RELATED [ChEBI:] synonym: "2-(methylsulfanyl)ethane-1-sulfonate" RELATED [ChEBI:] synonym: "methyl-coenzyme M anion" RELATED [ChEBI:] synonym: "2-(methylsulfanyl)ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl-CoM anion" RELATED [ChEBI:] synonym: "C3H7O3S2" RELATED FORMULA [ChEBI:] synonym: "CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGMRHOCVEPGURB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:17827 [Term] id: CHEBI:58319 name: coenzyme M(1-) def: "An organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3." [] synonym: "2-mercaptoethylsulfonate" RELATED [ChEBI:] synonym: "2-sulfanylethane-1-sulfonate" RELATED [ChEBI:] synonym: "coenzyme M anion" RELATED [ChEBI:] synonym: "2-sulfanylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-mercaptoethanesulfonate" RELATED [ChEBI:] synonym: "C2H5O3S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3648824 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17905 is_a: CHEBI:33554 [Term] id: CHEBI:60997 name: (2R)-3-sulfopropanediol(1-) def: "An organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol." [] synonym: "(2R)-3-sulfopropanediol anion" RELATED [ChEBI:] synonym: "(2R)-2,3-dihydroxypropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3-sulfopropanediol" RELATED [UniProt:] synonym: "(R)-2,3-dihydroxypropane-1-sulfonate" RELATED [ChEBI:] synonym: "C3H7O5S" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPFUJZAAZJXMIP-GSVOUGTGSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:20150239 "PubMed citation" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:60996 [Term] id: CHEBI:55453 name: genistein 4',7-disulfate(2-) def: "The conjugate base of genistein 4',7-disulfate." [] synonym: "4-[5-hydroxy-4-oxo-7-(sulfonatooxy)-4H-chromen-3-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8O11S2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIWNCXQGSYSVIR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33543 relationship: is_conjugate_base_of CHEBI:55454 [Term] id: CHEBI:29257 name: thiosulfite(2-) def: "A sulfur oxide that has formula O2S2." [] synonym: "dioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxido-1kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfite" RELATED [IUPAC:] synonym: "sulfurothioite" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO2S](2-)" RELATED [IUPAC:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A sulfur oxide that has formula O2S2." [] synonym: "[OSSO](2-)" RELATED [ChEBI:] synonym: "disulfane-1,2-bis(olate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(oxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "OSSO(2-)" RELATED [IUPAC:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]SS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "An organic disulfide that has formula HO2S2." [] synonym: "[HOS2O](-)" RELATED [ChEBI:] synonym: "hydrogen disulfanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidodisulfate(S--S)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOSSO(-)" RELATED [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "OSS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A thiosulfite(1-) that has formula HO2S2." [] 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=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35944 relationship: is_tautomer_of CHEBI:35945 [Term] id: CHEBI:35945 name: hydroxidooxidosulfidosulfate(1-) def: "A thiosulfite(1-) that has formula HO2S2." [] synonym: "hydroxidooxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO(OH)S](-)" RELATED [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "OS([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35944 relationship: is_tautomer_of CHEBI:35943 [Term] id: CHEBI:29251 name: disulfite def: "A sulfur oxide that has formula O5S2." [] synonym: "disulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O(O)2SS(O)O](2-)" RELATED [IUPAC:] synonym: "metabisulfite" RELATED [ChemIDplus:] synonym: "[S2O5](2-)" RELATED [IUPAC:] synonym: "O5S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBZKQQHYRPRKNJ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23134-05-6 "CAS Registry Number" is_a: CHEBI:33482 is_a: CHEBI:48154 [Term] id: CHEBI:29267 name: peroxydisulfate def: "A sulfur oxide that has formula O8S2." [] synonym: "[S2O8](2-)" RELATED [IUPAC:] synonym: "mu-peroxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3SOOSO3](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=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JRKICGRDRMAZLK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29268 is_a: CHEBI:48154 [Term] id: CHEBI:37859 name: sulfenate def: "A sulfur oxoanion that has formula HOS." [] synonym: "sulfenate" EXACT [IUPAC:] synonym: "HSO(-)" RELATED [IUPAC:] synonym: "sulfanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SHO](-)" RELATED [IUPAC:] synonym: "hydridooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOS" RELATED FORMULA [ChEBI:] synonym: "[H]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2OS/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVEZZJVBDQCTEF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:239436 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:37858 [Term] id: CHEBI:58619 name: S-alkyl thiosulfate anion def: "Conjugate base of an S-alkyl thiosulfate compound." [] synonym: "S-alkyl thiosulfate anions" RELATED [ChEBI:] synonym: "S-alkyl thiosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)S[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:29289 is_a: CHEBI:33482 is_a: CHEBI:25696 [Term] id: CHEBI:61331 name: Reactive Blue 5(3-) def: "The sulfur oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3." [] synonym: "Reactive Blue 5" RELATED [UniProt:] synonym: "1-amino-4-{[3-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H17ClN7O11S3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSDSIQGBHACTLY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:61311 [Term] id: CHEBI:61660 name: organic sulfamate oxoanion synonym: "[O-]S(=O)(=O)N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:33482 [Term] id: CHEBI:57868 name: N-sulfo-D-glucosamine(1-) def: "An organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine." [] synonym: "2-deoxy-2-(sulfonatoamino)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-sulfo-D-glucosamine anion" RELATED [ChEBI:] synonym: "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate" RELATED [ChEBI:] synonym: "C6H12NO8S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRDZVHCOEWJPOB-IVMDWMLBSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:N-sulfo-D-glucosamine "MetaCyc" relationship: is_conjugate_base_of CHEBI:16702 is_a: CHEBI:61660 [Term] id: CHEBI:3024 name: benzenamine sulfate(1-) def: "An organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate." [] synonym: "phenylsulfamate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenamine sulfate anion" RELATED [ChEBI:] synonym: "Benzenamine sulfate" RELATED [KEGG COMPOUND:] synonym: "aniline sulfate anion" RELATED [ChEBI:] synonym: "N-phenylsulfamate" RELATED [ChEBI:] synonym: "aniline sulfate" RELATED [ChEBI:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEHLMOQXOSLGHN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3906211 "Reaxys Registry Number" xref: KEGG COMPOUND:C06011 "KEGG COMPOUND" is_a: CHEBI:61660 relationship: is_conjugate_base_of CHEBI:61691 [Term] id: CHEBI:33488 name: selenium oxoanion synonym: "selenium oxoanions" RELATED [ChEBI:] synonym: "oxoanions of selenium" RELATED [ChEBI:] synonym: "selenium oxoanion" EXACT [ChEBI:] is_a: CHEBI:33485 is_a: CHEBI:26628 [Term] id: CHEBI:15075 name: selenate def: "A selenium oxoanion that has formula O4Se." [] synonym: "Selenate" EXACT [ChemIDplus:] synonym: "SELENATE ION" RELATED [PDBeChem:] synonym: "tetraoxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeO4](2-)" RELATED [IUPAC:] synonym: "selenate" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Se" RELATED FORMULA [ChEBI:] synonym: "[O-][Se]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: PDBeChem:SE4 "PDBeChem" xref: ChemIDplus:14124-68-6 "CAS Registry Number" is_a: CHEBI:33488 relationship: is_conjugate_base_of CHEBI:33490 [Term] id: CHEBI:33490 name: hydrogenselenate def: "A selenium oxoanion that has formula HO4Se." [] synonym: "HSeO4(-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogenselenate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4Se" RELATED FORMULA [ChEBI:] synonym: "[H]O[Se]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHFIVBSNOWOCQ-UHFFFAOYSA-M" RELATED InChIKey [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:15077 alt_id: CHEBI:9090 def: "A selenium oxoanion that has formula O3Se." [] synonym: "[SeO3](2-)" RELATED [IUPAC:] synonym: "selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenit" RELATED [ChEBI:] 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: "O3Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MCAHWIHFGHIESP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14124-67-5 "CAS Registry Number" xref: Gmelin:100833 "Gmelin 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 def: "A selenium oxoanion that has formula HO3Se." [] synonym: "hydrogenselenite(1-)" RELATED [IUPAC:] synonym: "hydrogen selenite" RELATED [ChemIDplus:] synonym: "hydroxidodioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeO2(OH)](-)" RELATED [IUPAC:] synonym: "HSeO3(-)" RELATED [IUPAC:] synonym: "HO3Se" RELATED FORMULA [ChEBI:] synonym: "O[Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCAHWIHFGHIESP-UHFFFAOYSA-M" RELATED InChIKey [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 oxoanion synonym: "oxoanions of tellurium" RELATED [ChEBI:] synonym: "tellurium oxoanions" RELATED [ChEBI:] synonym: "tellurium oxoanion" EXACT [ChEBI:] is_a: CHEBI:33485 is_a: CHEBI:33305 [Term] id: CHEBI:30464 name: tellurate def: "A tellurium oxoanion that has formula O4Te." [] synonym: "tetraoxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO4](2-)" RELATED [IUPAC:] synonym: "tellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "TeO4(2-)" RELATED [IUPAC:] synonym: "tetraoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHGGEBRKUWZHEK-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Gmelin:100877 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_base_of CHEBI:36287 [Term] id: CHEBI:30477 name: tellurite def: "A tellurium oxoanion that has formula O3Te." [] synonym: "trioxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Tellurate (TeO3(2-))" RELATED [ChemIDplus:] synonym: "TeO3(2-)" RELATED [IUPAC:] synonym: "[TeO3](2-)" RELATED [ChEBI:] synonym: "trioxotellurate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SITVSCPRJNYAGV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15852-22-9 "CAS Registry Number" xref: Gmelin:100741 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_base_of CHEBI:33522 [Term] id: CHEBI:33522 name: hydrogentellurite def: "A tellurium oxoanion that has formula HO3Te." [] synonym: "hydroxidodioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO2(OH)](-)" RELATED [IUPAC:] synonym: "HTeO3(-)" RELATED [IUPAC:] synonym: "HO3Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SITVSCPRJNYAGV-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A tellurium oxoanion that has formula HO4Te." [] synonym: "hydrogentellurate" EXACT [IUPAC:] synonym: "HTeO4(-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogentellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHGGEBRKUWZHEK-UHFFFAOYSA-M" RELATED InChIKey [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 ion synonym: "orthotellurate anions" RELATED [ChEBI:] synonym: "orthotellurate ions" RELATED [ChEBI:] is_a: CHEBI:33520 [Term] id: CHEBI:30462 name: orthotellurate(6-) def: "An orthotellurate ion that has formula O6Te." [] synonym: "orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxotellurate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "TeO6(6-)" RELATED [IUPAC:] synonym: "[TeO6](6-)" RELATED [IUPAC:] synonym: "hexaoxidotellurate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O6Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-H" RELATED InChIKey [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-) def: "An orthotellurate ion that has formula HO6Te." [] synonym: "HTeO6(5-)" RELATED [IUPAC:] synonym: "hydroxidopentaoxidotellurate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO5(OH)](5-)" RELATED [IUPAC:] synonym: "HO6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-I" RELATED InChIKey [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-) def: "An orthotellurate ion that has formula H2O6Te." [] synonym: "dihydroxidotetraoxidotellurate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2TeO6(4-)" RELATED [IUPAC:] synonym: "[TeO4(OH)2](4-)" RELATED [IUPAC:] synonym: "dihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])([O-])([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-J" RELATED InChIKey [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-) def: "An orthotellurate ion that has formula H3O6Te." [] synonym: "trihydroxidotrioxidotellurate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO3(OH)3](3-)" RELATED [IUPAC:] synonym: "H3TeO6(3-)" RELATED [IUPAC:] synonym: "trihydrogen orthotellurate" 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=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-K" RELATED InChIKey [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-) def: "An orthotellurate ion that has formula H4O6Te." [] synonym: "H4TeO6(2-)" RELATED [IUPAC:] synonym: "tetrahydroxidodioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeO2(OH)4](2-)" RELATED [IUPAC:] synonym: "tetrahydrogen orthotellurate" 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=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "An orthotellurate ion that has formula H5O6Te." [] synonym: "[TeO(OH)5](-)" RELATED [IUPAC:] synonym: "pentahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxidooxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H5TeO6(-)" RELATED [IUPAC:] synonym: "H5O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYSA-M" RELATED InChIKey [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 oxoanion synonym: "boron oxoanions" RELATED [ChEBI:] synonym: "boron oxoanion" EXACT [ChEBI:] is_a: CHEBI:22916 is_a: CHEBI:35406 [Term] id: CHEBI:30175 name: perborate(2-) def: "A boron oxoanion that has formula H4B2O8." [] synonym: "perborate" RELATED [IUPAC:] synonym: "[B2(O2)2(OH)4](2-)" RELATED [IUPAC:] synonym: "tetrahydroxidodi-mu-peroxido-diborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[(OH)2B(mu-OO)2B(OH)2](2-)" RELATED [ChEBI:] synonym: "H4B2O8" RELATED FORMULA [ChEBI:] synonym: "O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNIJRIIGBGFYHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:101759 "Gmelin Registry Number" is_a: CHEBI:33619 [Term] id: CHEBI:22909 name: borate ion synonym: "borate ions" RELATED [ChEBI:] synonym: "borate ion" EXACT [ChEBI:] synonym: "borate anions" RELATED [ChEBI:] is_a: CHEBI:33619 [Term] id: CHEBI:22908 name: borate def: "A borate ion that has formula BO3." [] synonym: "trioxoborate(III) anion" RELATED [ChEBI:] synonym: "BO3(3-)" RELATED [IUPAC:] synonym: "[BO3](3-)" RELATED [IUPAC:] synonym: "trioxoborate(3-) ion" RELATED [ChEBI:] synonym: "borate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoborate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "borate ion" RELATED [ChEBI:] synonym: "(BO3)3-" RELATED [ChEBI:] synonym: "BO3" RELATED FORMULA [ChEBI:] synonym: "[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTBUEUYNUDRHOZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:164057 "Gmelin Registry Number" is_a: CHEBI:22909 relationship: is_conjugate_base_of CHEBI:29255 [Term] id: CHEBI:29255 name: hydrogenborate def: "A borate ion that has formula BHO3." [] synonym: "hydrogen(trioxidoborate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HBO3(2-)" RELATED [IUPAC:] synonym: "hydrogenborate" EXACT IUPAC_NAME [IUPAC:] synonym: "[BO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydroxidodioxidoborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OB([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSGFLRDNVXLHY-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A borate ion that has formula BH2O3." [] synonym: "dihydrogenborate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2BO3(-)" RELATED [IUPAC:] synonym: "dihydrogen(trioxidoborate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[BO(OH)2](-)" RELATED [IUPAC:] synonym: "dihydroxidooxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2O3" RELATED FORMULA [ChEBI:] synonym: "[H]OB([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=URSLCTBXQMKCFE-UHFFFAOYSA-N" RELATED InChIKey [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:41127 alt_id: CHEBI:30171 def: "A borate ion that has formula BH4O4." [] synonym: "BORATE ION" RELATED [PDBeChem:] synonym: "tetrahydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxyboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "[B(OH)4](-)" RELATED [ChEBI:] synonym: "B(OH)4(-)" RELATED [ChEBI:] synonym: "tetrahydroxoborate" RELATED [ChEBI:] synonym: "BH4O4" RELATED FORMULA [ChEBI:] synonym: "[H]O[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCFLOKKYWBPKFN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:BO4 "PDBeChem" xref: Gmelin:1966 "Gmelin Registry Number" is_a: CHEBI:22909 [Term] id: CHEBI:30173 name: metaborate def: "A boron oxoanion that has formula B3O7." [] synonym: "metaborate" EXACT IUPAC_NAME [IUPAC:] synonym: "(BO2(-))n" RELATED [IUPAC:] synonym: "boron oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "catena-poly[(oxidoborate-mu-oxido)(1-)]" EXACT IUPAC_NAME [IUPAC:] synonym: "-(-B(O(-))O-)-n(n-)" RELATED [IUPAC:] synonym: "B3O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/B3O7/c4-1(5)9-3(8)10-2(6)7/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NGKQNTOXCAGWRY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14100-65-3 "CAS Registry Number" xref: Gmelin:1047 "Gmelin Registry Number" is_a: CHEBI:33619 [Term] id: CHEBI:38889 name: tetraborate(2-) def: "A boron oxoanion that has formula B4H4O9." [] synonym: "[B4O5(OH)4](2-)" RELATED [ChEBI:] synonym: "1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] 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=1S/B4H4O9/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3/h5-8H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SNWLUPCUVMABOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:306362 "Gmelin Registry Number" is_a: CHEBI:33619 [Term] id: CHEBI:30177 name: hydroperoxo(trihydroxo)borate(1-) def: "A boron oxoanion that has formula BH4O5." [] 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=1S/BH4O5/c2-1(3,4)6-5/h2-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCLALKWXQGIYAS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:305570 "Gmelin Registry Number" is_a: CHEBI:33619 relationship: has_functional_parent CHEBI:33118 [Term] id: CHEBI:32617 name: (+)-aplasmomycin def: "A boron oxoanion that has formula C40H60BNaO14." [] 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: "aplasmomycin" RELATED [ChemIDplus:] 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@]6([H])CC[C@@H](C)[C@]3(O6)O4)[C@@]3(O[C@@]([H])(CC[C@H]3C)C(C)(C)[C@H](O)C\\C=C\\1)O5)[C@@H](C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=GEIYDRPAWIMINR-ZDKANEFWSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61230-25-9 "CAS Registry Number" xref: Beilstein:5801225 "Beilstein Registry Number" is_a: CHEBI:25105 is_a: CHEBI:33619 [Term] id: CHEBI:35405 name: transition element oxoanion synonym: "transition metal oxoanions" RELATED [ChEBI:] synonym: "transition metal oxoanion" RELATED [ChEBI:] synonym: "transition element oxoanions" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:33861 [Term] id: CHEBI:35402 name: chromium oxoanion synonym: "oxoanions of chromium" RELATED [ChEBI:] synonym: "chromium oxoanion" EXACT [ChEBI:] synonym: "chromium oxoanions" 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 def: "A chromium oxoanion that has formula CrO4." [] synonym: "[CrO4](2-)" RELATED [MolBase:] synonym: "tetraoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromate" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO4(2-)" RELATED [IUPAC:] synonym: "tetraoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxochromate(2-)" RELATED [IUPAC:] synonym: "chromate(VI)" RELATED [ChemIDplus:] synonym: "tetraoxochromate(VI)" RELATED [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCDOYSPFYFSLEW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:11104-59-9 "CAS Registry Number" xref: Gmelin:2047 "Gmelin Registry Number" xref: MolBase:125 "MolBase" xref: ChemIDplus:13907-45-4 "CAS 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 def: "A chromium oxoanion that has formula CrHO4." [] synonym: "hydroxidodioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen chromate" RELATED [IUPAC:] synonym: "[CrO3(OH)](-)" RELATED [ChEBI:] synonym: "HCrO4(-)" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidochromate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrHO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNQOSLDJBAESSM-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A chromium oxoanion that has formula Cr2O7." [] synonym: "mu-oxo-hexaoxodichromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichromat" RELATED [ChEBI:] synonym: "dichromate ion(2-)" RELATED [ChemIDplus:] synonym: "dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr2O7(2-)" RELATED [IUPAC:] synonym: "mu-oxo-hexaoxodichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxido-bis(trioxidochromate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bichromate" RELATED [ChemIDplus:] synonym: "dichromate" RELATED [ChemIDplus:] synonym: "[Cr2O7](2-)" RELATED [ChEBI:] synonym: "Cr2O7" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Cr.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOCTUWSJJQCPFX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:26867 "Gmelin Registry Number" xref: ChemIDplus:13907-47-6 "CAS Registry Number" is_a: CHEBI:35402 relationship: is_conjugate_base_of CHEBI:33142 [Term] id: CHEBI:33142 name: hydrogen dichromate def: "A chromium oxoanion that has formula Cr2HO7." [] 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=1S/2Cr.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKFPJYCOKVCPLO-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A chromium oxoanion that has formula CrO6." [] synonym: "[CrO2(O2)2](2-)" RELATED [ChEBI:] synonym: "dioxidodiperoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidodiperoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO2(O2)2(2-)" RELATED [IUPAC:] synonym: "CrO6" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]123([O-])OO1.O2O3" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.2O2.2O/c;2*1-2;;/q+4;2*-2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBAUUEYIXVBDCT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:325007 "Gmelin Registry Number" is_a: CHEBI:35402 is_a: CHEBI:48235 [Term] id: CHEBI:30073 name: tetraoxidochromate(4-) def: "A chromium oxoanion that has formula CrO4." [] synonym: "CrO4(4-)" RELATED [IUPAC:] synonym: "tetraoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrO4](4-)" RELATED [MolBase:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O/q;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYVFBYBBZYEYBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:532728 "Gmelin Registry Number" xref: MolBase:1207 "MolBase" is_a: CHEBI:35402 [Term] id: CHEBI:30072 name: tetraoxidochromate(3-) def: "A chromium oxoanion that has formula CrO4." [] synonym: "tetraoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrO4](3-)" RELATED [MolBase:] synonym: "tetraoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO4(3-)" RELATED [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O/q;;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WELXZVMWQRCCSV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: MolBase:262 "MolBase" xref: Gmelin:2046 "Gmelin Registry Number" xref: ChemIDplus:14333-16-5 "CAS Registry Number" is_a: CHEBI:35402 [Term] id: CHEBI:30723 name: tetraperoxidochromate(3-) def: "A chromium oxoanion that has formula CrO8." [] synonym: "tetraperoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraperoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr(O2)4(3-)" RELATED [IUPAC:] synonym: "[Cr(O2)4](3-)" RELATED [MolBase:] synonym: "CrO8" RELATED FORMULA [ChEBI:] synonym: "O1O[Cr-3]112345OO1.O2O3.O4O5" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.4O2/c;4*1-2/q+5;4*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RKLYJJNCXDGZPX-UHFFFAOYSA-N" RELATED InChIKey [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 oxoanion synonym: "manganese oxoanions" RELATED [ChEBI:] synonym: "manganese oxoanion" EXACT [ChEBI:] is_a: CHEBI:35117 is_a: CHEBI:35405 [Term] id: CHEBI:25939 name: permanganate def: "A manganese oxoanion that has formula MnO4." [] synonym: "[MnO4](-)" RELATED [MolBase:] synonym: "MnO4(-)" RELATED [IUPAC:] synonym: "tetraoxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "permanganate" EXACT IUPAC_NAME [IUPAC:] synonym: "Permanganat" RELATED [ChEBI:] synonym: "permanganate ion" RELATED [ChEBI:] synonym: "tetraoxomanganate(1-)" RELATED [IUPAC:] synonym: "Manganat(VII)" RELATED [ChEBI:] synonym: "tetraoxomanganate(VII)" RELATED [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.4O/q;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDODHDPVPPRDJ-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A manganese oxoanion that has formula MnO4." [] synonym: "MnO4(2-)" RELATED [IUPAC:] synonym: "manganate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(2-) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(VI) anion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganate ion" RELATED [ChEBI:] synonym: "[MnO4](2-)" RELATED [MolBase:] synonym: "manganate" EXACT [IUPAC:] synonym: "Manganat(VI)" RELATED [ChEBI:] synonym: "tetraoxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBSANEJBGMCTBH-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A manganese oxoanion that has formula MnO4." [] synonym: "tetraoxidomanganate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Manganat(V)" RELATED [ChEBI:] synonym: "manganate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypomanganat" RELATED [ChEBI:] synonym: "MnO4(3-)" RELATED [IUPAC:] synonym: "[MnO4](3-)" RELATED [MolBase:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.4O/q;;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFYHRLFROMBLKN-UHFFFAOYSA-N" RELATED InChIKey [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=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQNFPAGRZQMGFB-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A manganese oxoanion that has formula H2MnO4." [] synonym: "[MnO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidomanganate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MnO4(-)" RELATED [IUPAC:] synonym: "H2MnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;-1/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTINEGZUBCMJDR-UHFFFAOYSA-L" RELATED InChIKey [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-) def: "A manganese oxoanion that has formula HMnO4." [] synonym: "hydrogen(tetraoxidomanganate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MnO3(OH)](2-)" RELATED [IUPAC:] synonym: "HMnO3(2-)" RELATED [IUPAC:] synonym: "HMnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;2*-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJZDFHKXMSLDAO-UHFFFAOYSA-M" RELATED InChIKey [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 oxoanion alt_id: CHEBI:27272 alt_id: CHEBI:9929 alt_id: CHEBI:35167 synonym: "vanadium oxoanions" RELATED [ChEBI:] synonym: "Vanadate" RELATED [KEGG COMPOUND:] synonym: "vanadium oxoanion" EXACT [ChEBI:] xref: KEGG COMPOUND:C00754 "KEGG COMPOUND" is_a: CHEBI:35166 is_a: CHEBI:35405 [Term] id: CHEBI:37850 name: decavanadate(6-) def: "A metal-oxygen cluster that has formula O28V10." [] synonym: "octacosaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosaoxidodecavanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "decavanadate(V)" RELATED [ChEBI:] synonym: "DECAVANADATE" RELATED [PDBeChem:] synonym: "[V10O28](6-)" RELATED [ChEBI:] 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]1%10([O-])(O2)[O]2[V]%11%12%13([O-])O[V]%14%15%16([O-])O[V]%17%18%19([O-])O[V]%20(=O)(O%14)(O%11)O[V]22(O3)([O]5%17)[O]4681[V](O%15)(O9)([O]7%18)([O]%10%12)[O]%13%16%19%202" RELATED SMILES [ChEBI:] synonym: "InChI=1S/28O.10V/q;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OSBWBKHFRWKREF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:DVT "PDBeChem" xref: Gmelin:113195 "Gmelin Registry Number" xref: Gmelin:65002 "Gmelin Registry Number" is_a: CHEBI:30528 is_a: CHEBI:37896 [Term] id: CHEBI:46272 name: cyclo-tetravanadate(4-) alt_id: CHEBI:37851 alt_id: CHEBI:46270 def: "A vanadium oxoanion that has formula O12V4." [] 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 [PDBeChem:] 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=1S/12O.4V/q;;;;;;;;4*-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ACTPEXQBEHJTBO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:4584 "Gmelin Registry Number" xref: PDBeChem:V4O "PDBeChem" is_a: CHEBI:30528 [Term] id: CHEBI:37855 name: trivanadate(5-) def: "A vanadium oxoanion that has formula O10V3." [] synonym: "decaoxidotrivanadate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(tetraoxidovanadato)dioxidovanadate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "decaoxidotrivanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "V3O10(5-)" RELATED [IUPAC:] synonym: "[V3O10](5-)" RELATED [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=1S/10O.3V/q;;;;;5*-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MYJCRULIKZOYEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:604296 "Gmelin Registry Number" is_a: CHEBI:30528 [Term] id: CHEBI:53340 name: polyvanadate def: "A compound composed of linked vanadate units." [] synonym: "polyvanadates" RELATED [SUBMITTER:] synonym: "(O4V)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:30528 [Term] id: CHEBI:46409 name: tetravanadate(6-) alt_id: CHEBI:37854 alt_id: CHEBI:46405 def: "A polyvanadate that has formula O13V4." [] synonym: "tridecaoxidotetravanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapolyvanadate" RELATED [ChEBI:] synonym: "TETRAMETAVANADATE" RELATED [PDBeChem:] 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=1S/13O.4V/q;;;;;;;6*-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JXIADNYSXBZKBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:334239 "Gmelin Registry Number" xref: PDBeChem:VO3 "PDBeChem" is_a: CHEBI:53340 [Term] id: CHEBI:46442 name: vanadate(3-) alt_id: CHEBI:46439 alt_id: CHEBI:10617 def: "A vanadium oxoanion that has formula O4V." [] synonym: "VANADATE ION" RELATED [PDBeChem:] synonym: "tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "orthovanadate" RELATED [ChEBI:] synonym: "VO4(3-)" RELATED [IUPAC:] synonym: "vanadate" RELATED [ChemIDplus:] synonym: "ortho-Vanadate" RELATED [KEGG COMPOUND:] synonym: "[VO4](3-)" RELATED [MolBase:] synonym: "tetraoxovanadate(V)" RELATED [ChEBI:] synonym: "tetraoxovanadate(3-)" RELATED [ChEBI:] synonym: "O4V" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.V/q;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=LSGOVYNHVSXFFJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:VO4 "PDBeChem" xref: MolBase:48 "MolBase" xref: KEGG COMPOUND:C11627 "KEGG COMPOUND" xref: ChemIDplus:14333-18-7 "CAS Registry Number" xref: KEGG COMPOUND:14333-18-7 "CAS Registry Number" xref: COMe:MOL000160 "COMe" xref: Gmelin:2106 "Gmelin Registry Number" is_a: CHEBI:30528 relationship: is_conjugate_base_of CHEBI:35168 [Term] id: CHEBI:35168 name: hydrogenvanadate def: "A vanadium oxoanion that has formula HO4V." [] synonym: "HVO4(2-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[VO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen vanadate(V)" RELATED [ChEBI:] synonym: "[V(OH)O3](2-)" RELATED [MolBase:] synonym: "hydrogen(tetraoxidovanadate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4V" RELATED FORMULA [ChEBI:] synonym: "[H]O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFDNVQLJBWZOME-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: MolBase:50 "MolBase" xref: Gmelin:2108 "Gmelin Registry Number" is_a: CHEBI:30528 relationship: is_conjugate_base_of CHEBI:35169 relationship: is_conjugate_acid_of CHEBI:46442 [Term] id: CHEBI:35169 name: dihydrogenvanadate def: "A vanadium oxoanion that has formula H2O4V." [] synonym: "H2VO4(-)" RELATED [IUPAC:] synonym: "[V(OH)2O2](-)" RELATED [MolBase:] synonym: "[VO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydroxidodioxidovanadate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen(tetraoxidovanadate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4V" RELATED FORMULA [ChEBI:] synonym: "[H]O[V]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GFEYTWVSRDLPLE-UHFFFAOYSA-L" RELATED InChIKey [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 oxoanion synonym: "molybdenum oxoanion" EXACT [ChEBI:] synonym: "molybdenum oxoanions" RELATED [ChEBI:] is_a: CHEBI:35405 is_a: CHEBI:35202 [Term] id: CHEBI:36264 name: molybdate alt_id: CHEBI:6967 alt_id: CHEBI:25368 def: "A molybdenum oxoanion that has formula MoO4." [] synonym: "[MoO4](2-)" RELATED [MolBase:] synonym: "MOLYBDATE ION" RELATED [PDBeChem:] synonym: "Molybdate" EXACT [KEGG COMPOUND:] 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=1S/Mo.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFBJEMVZONFCJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06232 "KEGG COMPOUND" xref: ChemIDplus:14259-85-9 "CAS Registry Number" xref: MolBase:230 "MolBase" xref: Gmelin:2155 "Gmelin Registry Number" xref: PDBeChem:MOO "PDBeChem" is_a: CHEBI:36262 relationship: is_conjugate_base_of CHEBI:36263 [Term] id: CHEBI:36263 name: hydrogenmolybdate def: "A molybdenum oxoanion that has formula HMoO4." [] synonym: "hydroxidodioxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoO3(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen molybdate" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HMoO4(-)" RELATED [ChEBI:] synonym: "HMoO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIBXJCYCRLUCEJ-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A molybdenum oxoanion that has formula Mo2O7." [] 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 [ChEBI:] synonym: "Mo2O7(2-)" RELATED [IUPAC:] synonym: "Mo2O7" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Mo.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=APHWKGWBFHQXIT-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A molybdenum oxoanion that has formula HMo2O7." [] synonym: "HMo2O7(-)" RELATED [IUPAC:] synonym: "hydrogen(heptaoxidodimolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)Mo(O)2OMo(O)3](-)" RELATED [ChEBI:] synonym: "HMo2O7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYPPOHOXBAIXMW-UHFFFAOYSA-M" RELATED InChIKey [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 oxoanion synonym: "tungsten oxoanion" EXACT [ChEBI:] synonym: "tungsten oxoanions" RELATED [ChEBI:] is_a: CHEBI:35405 is_a: CHEBI:35233 [Term] id: CHEBI:46502 name: tungstate alt_id: CHEBI:30518 alt_id: CHEBI:46497 def: "A tungsten oxoanion that has formula O4W." [] synonym: "tetraoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "wolframate" RELATED [ChEBI:] synonym: "[WO4](2-)" RELATED [MolBase:] synonym: "Wolframat" RELATED [ChEBI:] synonym: "tetraoxidotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "TUNGSTATE(VI)ION" RELATED [PDBeChem:] synonym: "O4W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.W/q;;2*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=PBYZMCDFOULPGH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2540 "Gmelin Registry Number" xref: MolBase:529 "MolBase" xref: ChemIDplus:14311-52-5 "CAS Registry Number" xref: PDBeChem:WO4 "PDBeChem" is_a: CHEBI:36270 relationship: is_conjugate_base_of CHEBI:36271 [Term] id: CHEBI:36271 name: hydrogentungstate def: "A tungsten oxoanion that has formula HO4W." [] synonym: "hydroxidodioxidotungstate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HWO4(-)" RELATED [IUPAC:] synonym: "[WO3(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4W" RELATED FORMULA [ChEBI:] synonym: "[H]O[W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2O.3O.W/h1H2;;;;/q;;;-1;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGUPUDUDXSOSNF-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "A tungsten oxoanion that has formula O5W." [] 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=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1455060 "Gmelin Registry Number" is_a: CHEBI:36270 [Term] id: CHEBI:46449 name: (SPY-5)-pentaoxotungstate(4-) def: "A pentaoxotungstate(4-) that has formula O5W." [] synonym: "TUNGSTATE(VI) ION" RELATED [PDBeChem:] synonym: "(SPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:WO5 "PDBeChem" is_a: CHEBI:46637 [Term] id: CHEBI:46639 name: (TBPY-5)-pentaoxotungstate(4-) def: "A pentaoxotungstate(4-) that has formula O5W." [] synonym: "(TBPY-5)-pentaoxotungstate(4-)" EXACT [IUPAC:] synonym: "(TBPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:325165 "Gmelin Registry Number" is_a: CHEBI:46637 [Term] id: CHEBI:37242 name: rhenium oxoanion synonym: "rhenium oxoanions" RELATED [ChEBI:] synonym: "rhenium oxoanion" EXACT [ChEBI:] is_a: CHEBI:37241 is_a: CHEBI:35405 [Term] id: CHEBI:49858 name: tetraoxorhenate(1-) alt_id: CHEBI:37236 alt_id: CHEBI:49857 def: "A rhenium oxoanion that has formula O4Re." [] synonym: "perrhenate" RELATED [ChemIDplus:] synonym: "tetraoxidorhenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxorhenate(VII)" RELATED [IUPAC:] synonym: "tetraoxorhenate(1-)" EXACT [IUPAC:] synonym: "[ReO4](-)" RELATED [MolBase:] synonym: "ReO4(-)" RELATED [IUPAC:] synonym: "PERRHENATE" RELATED [PDBeChem:] synonym: "O4Re" RELATED FORMULA [ChEBI:] synonym: "[O-][Re](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.Re/q;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=WPWXHJFQOFOBAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2542 "Gmelin Registry Number" xref: ChemIDplus:14333-24-5 "CAS Registry Number" xref: MolBase:118 "MolBase" xref: PDBeChem:REO "PDBeChem" is_a: CHEBI:37242 [Term] id: CHEBI:37243 name: tetraoxorhenate(2-) def: "A rhenium oxoanion that has formula O4Re." [] synonym: "tetraoxorhenate(VI)" RELATED [IUPAC:] synonym: "tetraoxidorhenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[ReO4](2-)" RELATED [MolBase:] synonym: "tetraoxorhenate(2-)" EXACT [IUPAC:] synonym: "ReO4(2-)" RELATED [IUPAC:] synonym: "rhenate" RELATED [ChEBI:] synonym: "O4Re" RELATED FORMULA [ChEBI:] synonym: "[O-][Re]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4O.Re/q;;2*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=HRLYFPKUYKFYJE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:2541 "Gmelin Registry Number" xref: MolBase:422 "MolBase" is_a: CHEBI:37242 [Term] id: CHEBI:36829 name: polyatomic monoanion synonym: "polyatomic monoanions" RELATED [ChEBI:] is_a: CHEBI:36830 is_a: CHEBI:33273 [Term] id: CHEBI:36828 name: pseudohalide anion synonym: "pseudohalide ions" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudohalides" RELATED [ChEBI:] synonym: "pseudohalogen ion" RELATED [ChEBI:] synonym: "pseudohalogen anion" RELATED [ChEBI:] synonym: "pseudohalide anions" RELATED [ChEBI:] is_a: CHEBI:36829 [Term] id: CHEBI:40910 name: azide alt_id: CHEBI:40904 alt_id: CHEBI:22679 def: "A triatomic nitrogen that has formula N3." [] synonym: "AZIDE ION" RELATED [PDBeChem:] synonym: "azide" EXACT [ChEBI:] synonym: "trinitride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "azide" EXACT IUPAC_NAME [IUPAC:] synonym: "N3(-)" RELATED [IUPAC:] synonym: "N3" RELATED FORMULA [ChEBI:] synonym: "[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N3/c1-3-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVRMZWNICZWHMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: PDBeChem:AZI "PDBeChem" xref: NIST Chemistry WebBook:14343-69-2 "CAS Registry Number" xref: Gmelin:24977 "Gmelin Registry Number" is_a: CHEBI:22680 relationship: has_role 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:14038 alt_id: CHEBI:3969 alt_id: CHEBI:41780 def: "A pseudohalide anion that has formula CN." [] synonym: "CN(-)" RELATED [IUPAC:] synonym: "Cyanide" EXACT [ChEBI:] synonym: "Zyanid" RELATED [ChEBI:] synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanide" EXACT [UniProt:] synonym: "Prussiate" RELATED [KEGG COMPOUND:] synonym: "Cyanide" EXACT [KEGG COMPOUND:] synonym: "CN-" RELATED [KEGG COMPOUND:] synonym: "CYANIDE ION" RELATED [PDBeChem:] synonym: "CN" RELATED FORMULA [KEGG COMPOUND:] synonym: "[C-]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFXPMWWXUTWYJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:89 "Gmelin Registry Number" xref: ChemIDplus:57-12-5 "CAS Registry Number" xref: Beilstein:1900509 "Beilstein Registry Number" xref: NIST Chemistry WebBook:57-12-5 "CAS Registry Number" xref: KEGG COMPOUND:57-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C00177 "KEGG COMPOUND" xref: PDBeChem:CYN "PDBeChem" relationship: is_conjugate_base_of CHEBI:18407 is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:36856 relationship: has_role CHEBI:38501 [Term] id: CHEBI:36572 name: cyanide salt synonym: "cyanide salts" RELATED [ChEBI:] synonym: "cyanide salt" EXACT [ChEBI:] is_a: CHEBI:23424 relationship: has_part CHEBI:17514 [Term] id: CHEBI:33192 name: sodium cyanide def: "A cyanide salt that has formula CNNa." [] synonym: "Natriumcyanid" RELATED [ChEBI:] synonym: "Natriumzyanid" RELATED [ChEBI:] synonym: "NaCN" RELATED [IUPAC:] synonym: "sodium cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanide of sodium" RELATED [NIST Chemistry WebBook:] synonym: "CNNa" RELATED FORMULA [ChEBI:] synonym: "[Na]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN.Na/c1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=RTVFYQXEHKQMKO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3587243 "Beilstein Registry Number" xref: ChemIDplus:143-33-9 "CAS Registry Number" xref: NIST Chemistry WebBook:143-33-9 "CAS Registry Number" xref: Gmelin:1041163 "Gmelin Registry Number" is_a: CHEBI:36572 [Term] id: CHEBI:33191 name: potassium cyanide def: "A cyanide salt that has formula CKN." [] synonym: "potassium cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumzyanid" RELATED [ChEBI:] synonym: "Kaliumcyanid" RELATED [ChEBI:] synonym: "cyanide of potassium" RELATED [NIST Chemistry WebBook:] synonym: "KCN" RELATED [IUPAC:] synonym: "Zyankali" RELATED [ChEBI:] synonym: "CKN" RELATED FORMULA [ChEBI:] synonym: "[K]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CN.K/c1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=YUZRZFQHUCKACF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:647425 "Gmelin Registry Number" xref: NIST Chemistry WebBook:151-50-8 "CAS Registry Number" xref: Beilstein:3593645 "Beilstein Registry Number" xref: ChemIDplus:151-50-8 "CAS Registry Number" xref: ChemIDplus:4652394 "Beilstein Registry Number" is_a: CHEBI:36572 [Term] id: CHEBI:29195 name: cyanate alt_id: CHEBI:14037 alt_id: CHEBI:23419 def: "A pseudohalide anion that has formula CNO." [] synonym: "Cyanat" RELATED [ChEBI:] synonym: "cyanate ion" RELATED [ChemIDplus:] synonym: "nitridooxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[C(N)O](-)" RELATED [IUPAC:] synonym: "Zyanat" RELATED [ChEBI:] synonym: "cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "OCN(-)" RELATED [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "[O-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71000-82-3 "CAS Registry Number" xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number" xref: UM-BBD:c0568 "UM-BBD compID" xref: UM-BBD:661-20-1 "CAS Registry Number" xref: ChEBI:C01417 "KEGG COMPOUND" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29202 relationship: is_conjugate_base_of CHEBI:28024 [Term] id: CHEBI:36831 name: cyanate salt synonym: "Cyanatsalze" RELATED [ChEBI:] synonym: "cyanate salts" RELATED [ChEBI:] synonym: "cyanate salt" EXACT [ChEBI:] synonym: "Cyanatsalz" RELATED [ChEBI:] is_a: CHEBI:23420 relationship: has_part CHEBI:29195 [Term] id: CHEBI:38904 name: potassium cyanate def: "A cyanate salt that has formula CKNO." [] synonym: "cyanic acid, potassium salt" RELATED [ChemIDplus:] synonym: "KOCN" RELATED [IUPAC:] synonym: "Kaliumzyanat" RELATED [ChEBI:] synonym: "potassium cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "Kaliumcyanat" RELATED [ChemIDplus:] synonym: "CKNO" RELATED FORMULA [ChEBI:] synonym: "[K]OC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKKCIDNWFBPDBW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3560091 "Beilstein Registry Number" xref: Gmelin:971593 "Gmelin Registry Number" xref: Gmelin:21361 "Gmelin Registry Number" xref: NIST Chemistry WebBook:590-28-3 "CAS Registry Number" xref: ChemIDplus:590-28-3 "CAS Registry Number" is_a: CHEBI:36831 relationship: has_role CHEBI:24527 [Term] id: CHEBI:38906 name: sodium cyanate def: "A cyanate salt that has formula CNNaO." [] synonym: "NaOCN" RELATED [IUPAC:] synonym: "cyanic acid, sodium salt" RELATED [ChemIDplus:] synonym: "Natriumcyanat" RELATED [ChEBI:] synonym: "sodium cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "Natriumzyanat" RELATED [ChEBI:] synonym: "CNNaO" RELATED FORMULA [ChEBI:] synonym: "[Na]OC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVCDLGYNFYZZOK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:917-61-3 "CAS Registry Number" xref: NIST Chemistry WebBook:917-61-3 "CAS Registry Number" xref: Beilstein:3655041 "Beilstein Registry Number" is_a: CHEBI:36831 [Term] id: CHEBI:18022 name: thiocyanate alt_id: CHEBI:24926 alt_id: CHEBI:26954 alt_id: CHEBI:45576 alt_id: CHEBI:15234 def: "A pseudohalide anion that has formula CNS." [] synonym: "nitridosulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N#C-S(-)" RELATED [ChEBI:] synonym: "[S-C#N](-)" RELATED [ChEBI:] synonym: "thiocyanate" EXACT [IUPAC:] synonym: "NCS-" RELATED [NIST Chemistry WebBook:] synonym: "SCN(-)" RELATED [IUPAC:] synonym: "nitridothiocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridothiocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiozyanat" RELATED [ChEBI:] synonym: "thiocyanate ion (1-)" RELATED [ChemIDplus:] synonym: "Rhodanid" RELATED [ChEBI:] synonym: "rhodanide" RELATED [ChEBI:] synonym: "THIOCYANATE ION" RELATED [PDBeChem:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "[S-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNS/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] 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: Gmelin:1089 "Gmelin Registry Number" xref: Beilstein:1901207 "Beilstein Registry Number" xref: ChEBI:c0560 "UM-BBD compID" xref: PDBeChem:SCN "PDBeChem" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:24928 relationship: is_conjugate_base_of CHEBI:29200 [Term] id: CHEBI:29445 name: selenocyanate def: "A pseudohalide anion that has formula CNSe." [] synonym: "selenocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeCN](-)" RELATED [IUPAC:] synonym: "SELENOCYANATE ION" RELATED [PDBeChem:] synonym: "nitridoselenidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "[Se-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNSe/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDYSYOERSZTHZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5749-48-4 "CAS Registry Number" xref: Gmelin:81789 "Gmelin Registry Number" xref: Beilstein:3903347 "Beilstein Registry Number" xref: PDBeChem:SEK "PDBeChem" xref: Beilstein:1848016 "Beilstein Registry Number" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29778 relationship: is_conjugate_base_of CHEBI:29779 [Term] id: CHEBI:36837 name: tellurocyanate def: "A pseudohalide anion that has formula CNTe." [] synonym: "[TeCN](-)" RELATED [IUPAC:] synonym: "tellurocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridotelluridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNTe" RELATED FORMULA [ChEBI:] synonym: "[Te-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNTe/c2-1-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSSLLCCLSQEQDK-UHFFFAOYSA-M" RELATED InChIKey [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 def: "A pseudohalide anion that has formula CNO." [] synonym: "fulminate" EXACT [IUPAC:] synonym: "[N(C)O](-)" RELATED [ChEBI:] synonym: "ONC(-)" RELATED [IUPAC:] synonym: "CNO(-)" RELATED [ChEBI:] synonym: "carbidooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "O=N#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNO/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=USXDFAGDIOXNML-UHFFFAOYSA-N" RELATED InChIKey [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 def: "A pseudohalide anion that has formula CNS." [] synonym: "carbidosulfidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SNC](-)" RELATED [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "S=N#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNS/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNWCKEGWRGOUEI-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A pseudohalide anion that has formula CNSe." [] synonym: "carbidoselenidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SeNC](-)" RELATED [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "[Se-][N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CNSe/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDRNRNMABLNGSP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29776 relationship: is_conjugate_base_of CHEBI:29777 [Term] id: CHEBI:61319 name: imide anion def: "A polyatomic anion with a single negative charge at a nitrogen atom." [] synonym: "imide anions" RELATED [ChEBI:] is_a: CHEBI:36829 [Term] id: CHEBI:61320 name: bistriflylimide anion def: "An imide anion in which the substituents on the negatively charged nitrogen are triflyl groups." [] synonym: "bis[(trifluoromethyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tf2N(-)" RELATED [ChEBI:] synonym: "C2F6NO4S2" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2F6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHHWJSXMTZIPES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:61319 [Term] id: CHEBI:51518 name: halometallate anion def: "An anionic coordination entity where halido ligands are coordinated to a metal centre." [] synonym: "halometallate anions" RELATED [ChEBI:] is_a: CHEBI:33240 is_a: CHEBI:33273 [Term] id: CHEBI:51519 name: perhalometallate anion def: "A halometallate anion where all of the ligands coordinated to the metal atom are halido ligands." [] synonym: "perhalometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:51521 name: perchlorometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are chlorido ligands." [] synonym: "perchlorometallate anions" RELATED [ChEBI:] is_a: CHEBI:51520 is_a: CHEBI:51519 [Term] id: CHEBI:30636 name: hexachloromolybdate(3-) def: "A perchlorometallate anion that has formula Cl6Mo." [] 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=1S/6ClH.Mo/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=NVNZPODWIOXHMJ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:551 "MolBase" xref: Gmelin:2976 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51521 [Term] id: CHEBI:30119 name: hexachloroplatinate(2-) def: "A platinum coordination entity that has formula Cl6Pt." [] synonym: "[PtCl6](2-)" RELATED [IUPAC:] synonym: "hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridoplatinate(2-)" 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=1S/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFHNZZOZWQQPA-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:26710 "Gmelin Registry Number" xref: MolBase:785 "MolBase" is_a: CHEBI:33862 is_a: CHEBI:51521 [Term] id: CHEBI:59604 name: ammonium hexachloroplatinate def: "A salt comprising separate ammonium cations and octahedral [PtCl6](2-) anions." [] synonym: "ammonium hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloroplatinate" RELATED [ChemIDplus:] synonym: "Diammonium hexachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "Platinum ammonium chloride" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium platinum chloride" RELATED [ChemIDplus:] synonym: "Diammonium platinum hexachloride" RELATED [ChemIDplus:] synonym: "Ammonium platinic chloride" RELATED [ChemIDplus:] synonym: "Cl6H8N2Pt" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2H3N.Pt/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCGQTHFYHJATL-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:2936374 "PubMed citation" xref: ChemIDplus:16919-58-7 "CAS Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:30119 [Term] id: CHEBI:37800 name: hexachlorotungstate(1-) def: "A tungsten coordination entity that has formula Cl6W." [] synonym: "hexachloridotungstate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[WCl6](-)" RELATED [IUPAC:] synonym: "WCl6(-)" RELATED [IUPAC:] synonym: "hexachloridotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungstate(V)" RELATED [IUPAC:] synonym: "hexachlorotungstate(1-)" EXACT [IUPAC:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W-](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+5/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=BNKXHWMTBDINCU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:325639 "Gmelin Registry Number" is_a: CHEBI:35233 is_a: CHEBI:51521 [Term] id: CHEBI:37801 name: hexachlorotungstate(2-) def: "A tungsten coordination entity that has formula Cl6W." [] synonym: "hexachlorotungstate(2-)" EXACT [IUPAC:] synonym: "WCl6(2-)" RELATED [IUPAC:] synonym: "[WCl6](2-)" RELATED [MolBase:] synonym: "hexachlorotungstate(IV)" RELATED [IUPAC:] synonym: "hexachloridotungstate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=TUFDJFCAYMBBNV-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:325640 "Gmelin Registry Number" xref: MolBase:1582 "MolBase" is_a: CHEBI:35233 is_a: CHEBI:51521 [Term] id: CHEBI:30054 name: tetrachlorocobaltate(2-) def: "A cobalt coordination entity that has formula Cl4Co." [] synonym: "tetrachloridocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CoCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloridocobaltate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Co" RELATED FORMULA [ChEBI:] synonym: "Cl[Co--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Co/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XLKRAGJSBZVHDI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:85 "MolBase" xref: Gmelin:2386 "Gmelin Registry Number" is_a: CHEBI:33890 is_a: CHEBI:51521 [Term] id: CHEBI:30055 name: tetrachlorocuprate(2-) def: "A copper coordination entity that has formula Cl4Cu." [] synonym: "tetrachlorocuprate(2-)" EXACT [ChEBI:] synonym: "tetrachloridocuprate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CuCl4](2-)" RELATED [MolBase:] synonym: "tetrachloridocuprate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Cu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Cu/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VWDWBHOJDWCXAD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2396 "Gmelin Registry Number" xref: MolBase:240 "MolBase" is_a: CHEBI:37403 is_a: CHEBI:51521 [Term] id: CHEBI:30110 name: tetrachloroaluminate(1-) def: "An aluminium coordination entity that has formula AlCl4." [] synonym: "[AlCl4](-)" RELATED [MolBase:] synonym: "tetrachloroalumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl4(-)" RELATED [IUPAC:] synonym: "tetrachloroaluminate(1-)" EXACT [IUPAC:] synonym: "AlCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Al-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.4ClH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BXILREUWHCQFES-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:852 "MolBase" xref: Gmelin:2297 "Gmelin Registry Number" is_a: CHEBI:36668 is_a: CHEBI:51521 [Term] id: CHEBI:30056 name: tetrachloroaurate(1-) def: "A gold coordination entity that has formula AuCl4." [] synonym: "tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroaurate(III)" RELATED [IUPAC:] synonym: "tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AuCl4](-)" RELATED [IUPAC:] synonym: "tetrachloroaurate" RELATED [ChemIDplus:] synonym: "AuCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4ClH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VDLSFRRYNGEBEJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:164448 "Gmelin Registry Number" xref: Gmelin:68787 "Gmelin Registry Number" xref: ChemIDplus:14337-12-3 "CAS Registry Number" xref: MolBase:98 "MolBase" is_a: CHEBI:33971 is_a: CHEBI:51521 [Term] id: CHEBI:36667 name: tetrachlorocadmiate(2-) def: "A cadmium coordination entity that has formula CdCl4." [] synonym: "CdCl4(2-)" RELATED [IUPAC:] synonym: "tetrachloridocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CdCl4](2-)" RELATED [MolBase:] synonym: "CdCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Cd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cd.4ClH/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BLQCOXCFFXPODG-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2439 "Gmelin Registry Number" xref: MolBase:134 "MolBase" is_a: CHEBI:36565 is_a: CHEBI:51521 [Term] id: CHEBI:30811 name: tetrachloroferrate(1-) def: "A perchlorometallate anion that has formula Cl4Fe." [] synonym: "tetrachloridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeCl4(-)" RELATED [IUPAC:] synonym: "[FeCl4](-)" RELATED [MolBase:] synonym: "tetrachloridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Fe/h4*1H;/q;;;;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HCQLFHJKDCJBSQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:223 "MolBase" xref: Gmelin:26231 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51521 [Term] id: CHEBI:30387 name: tetrachloronickelate(2-) def: "A perchlorometallate anion that has formula Cl4Ni." [] synonym: "tetrachloridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloronickelate(2-)" EXACT [IUPAC:] synonym: "tetrachloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Ni" RELATED FORMULA [ChEBI:] synonym: "Cl[Ni--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Ni/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KONCEVMIEATMIH-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:130614 "Gmelin Registry Number" xref: MolBase:76 "MolBase" is_a: CHEBI:35438 is_a: CHEBI:51521 [Term] id: CHEBI:30118 name: tetrachloroplatinate(2-) def: "A platinum coordination entity that has formula Cl4Pt." [] synonym: "tetrachloroplatinate(2-)" EXACT [IUPAC:] synonym: "tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PtCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Pt/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZRVTAEYVVVPM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:49697 "Gmelin Registry Number" xref: MolBase:24 "MolBase" is_a: CHEBI:33862 is_a: CHEBI:51521 [Term] id: CHEBI:60147 name: ammonium tetrachloroplatinate def: "A salt comprising separate ammonium cations and square planar [PtCl4](2-) anions." [] synonym: "ammonium (SP-4-1)-tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(ammonium) tetrachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "ammonium tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloroplatinate(II)" RELATED [ChemIDplus:] synonym: "Diammonium tetrachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "Ammonium chloroplatinate" RELATED [ChemIDplus:] synonym: "Ammonium tetrachloroplatinate(II)" RELATED [ChemIDplus:] synonym: "ammonium tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium platinous chloride" RELATED [ChemIDplus:] synonym: "Diammonium tetrachloroplatinate" RELATED [ChemIDplus:] synonym: "Cl4H8N2Pt" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.2H3N.Pt/h4*1H;2*1H3;/q;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QJIMNDWDOXTTBR-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: ChemIDplus:13820-41-2 "CAS Registry Number" xref: Gmelin:79515 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:30118 [Term] id: CHEBI:30810 name: trichloroferrate(1-) def: "A perchlorometallate anion that has formula Cl3Fe." [] synonym: "trichloridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeCl3(-)" RELATED [IUPAC:] synonym: "[FeCl3](-)" RELATED [MolBase:] synonym: "Cl3Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Fe/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUGDGIIAQZHGL-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:1290 "MolBase" xref: Gmelin:323637 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51521 [Term] id: CHEBI:30388 name: trichloronickelate(1-) def: "A perchlorometallate anion that has formula Cl3Ni." [] synonym: "trichloridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiCl3](-)" RELATED [IUPAC:] synonym: "trichloronickelate(1-)" EXACT [IUPAC:] synonym: "trichloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Ni" RELATED FORMULA [ChEBI:] synonym: "Cl[Ni-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Ni/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RIIFPDUMQWZISY-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:164168 "Gmelin Registry Number" xref: MolBase:635 "MolBase" is_a: CHEBI:35438 is_a: CHEBI:51521 [Term] id: CHEBI:30474 name: trichlorostannate(1-) def: "A tin coordination entity that has formula Cl3Sn." [] synonym: "trichloridostannate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridostannate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "SnCl3(-)" RELATED [IUPAC:] synonym: "[SnCl3](-)" RELATED [ChEBI:] synonym: "Cl3Sn" RELATED FORMULA [ChEBI:] synonym: "Cl[Sn-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3ClH.Sn/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HCWFRUHIOMLJCH-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:200474 "Gmelin Registry Number" is_a: CHEBI:50535 is_a: CHEBI:51521 [Term] id: CHEBI:60127 name: hexachloropalladate(2-) def: "A perchlorometallate anion having six chlorines and palladium(IV) as the metal component." [] synonym: "hexachloridopalladate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[PdCl6](2-)" RELATED [IUPAC:] synonym: "Cl6Pd" RELATED FORMULA [ChEBI:] synonym: "Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Pd/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=QVWOZVFUGLNYKZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:240383 "Gmelin Registry Number" is_a: CHEBI:51521 is_a: CHEBI:53435 [Term] id: CHEBI:60124 name: ammonium hexachloropalladate def: "A salt comprising separate ammonium cations and octahedral [PdCl6](2-) anions." [] synonym: "Ammonium chloropalladate" RELATED [ChemIDplus:] synonym: "Ammonium hexachloropalladate(IV)" RELATED [ChemIDplus:] synonym: "ammonium hexachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diammonium hexachloropalladate(2-)" RELATED [ChemIDplus:] synonym: "Diammonium hexachloropalladate" RELATED [ChemIDplus:] synonym: "ammonium hexachloridopalladate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6H8N2Pd" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2H3N.Pd/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LOLIPEAFAJNGJM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: ChemIDplus:19168-23-1 "CAS Registry Number" xref: Gmelin:139659 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60127 [Term] id: CHEBI:60130 name: hexachlororhodate(3-) def: "A perchlorometallate anion having six chlorines and rhodium(III) as the metal component." [] synonym: "[RhCl6](3-)" RELATED [IUPAC:] synonym: "Cl6Rh" RELATED FORMULA [ChEBI:] synonym: "Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=IMPKJEVBJJJVBX-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:26807 "Gmelin Registry Number" is_a: CHEBI:33889 is_a: CHEBI:51521 [Term] id: CHEBI:60128 name: ammonium hexachlororhodate(III) def: "A salt comprising separate ammonium cations and octahedral [RhCl6](3-) anions." [] synonym: "ammonium hexachloridorhodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Triammonium hexachlororhodate" RELATED [ChemIDplus:] synonym: "Ammonium hexachlororhodate(III)" EXACT [ChemIDplus:] synonym: "ammonium hexachloridorhodate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Triammonium hexachlororhodate(3-)" RELATED [ChemIDplus:] synonym: "Cl6H12N3Rh" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].[NH4+].Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.3H3N.Rh/h6*1H;3*1H3;/q;;;;;;;;;+3/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OJNYBYILSUWBHM-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: Gmelin:65334 "Gmelin Registry Number" xref: ChemIDplus:15336-18-2 "CAS Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60130 [Term] id: CHEBI:60133 name: hexachloroiridate(2-) def: "A perchlorometallate anion having six chlorines and rhodium(IV) as the metal component." [] synonym: "[IrCl6](2-)" RELATED [IUPAC:] synonym: "hexachloridoiridate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridoiridate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Ir" RELATED FORMULA [ChEBI:] synonym: "Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Ir/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=PVMMMVHZRGMXED-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:26715 "Gmelin Registry Number" is_a: CHEBI:51521 is_a: CHEBI:52667 [Term] id: CHEBI:60132 name: ammonium hexachloroiridate def: "A salt comprising separate ammonium cations and octahedral [IrCl6](2-) anions." [] synonym: "Diammonium hexachloroiridate" RELATED [ChemIDplus:] synonym: "Diammonium iridium hexachloride" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoiridate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diammonium hexachloroiridate(2-)" RELATED [ChemIDplus:] synonym: "Ammonium chloroiridate" RELATED [ChemIDplus:] synonym: "Ammonium hexachloroiridate(IV)" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoiridate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6H8IrN2" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Ir.2H3N/h6*1H;;2*1H3/q;;;;;;+4;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LWNOUTCTZQNGEN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: ChemIDplus:16940-92-4 "CAS Registry Number" xref: Gmelin:139040 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60133 [Term] id: CHEBI:60138 name: hexachlororuthenate(2-) def: "A perchlorometallate anion having six chlorines and ruthenium(IV) as the metal component." [] synonym: "hexachloridoruthenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridoruthenate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Ru" RELATED FORMULA [ChEBI:] synonym: "Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Ru/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=TUFMHIFKSNYIMZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:260732 "Gmelin Registry Number" is_a: CHEBI:51521 is_a: CHEBI:35733 [Term] id: CHEBI:60134 name: ammonium hexachlororuthenate def: "A salt comprising separate ammonium cations and octahedral [RuCl6](2-) anions." [] synonym: "ammonium hexachloridoruthenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diammonium hexachlororuthenate" RELATED [ChemIDplus:] synonym: "Ammonium hexachlororuthenate (IV)" RELATED [ChemIDplus:] synonym: "Ammonium chlororuthenate" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoruthenate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6H8N2Ru" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2H3N.Ru/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTSBQSPUBOKKI-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: ChemIDplus:18746-63-9 "CAS Registry Number" xref: Gmelin:45453 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60138 [Term] id: CHEBI:60146 name: hexachlororhodate(2-) def: "A perchlorometallate anion having six chlorines and rhodium(IV) as the metal component." [] synonym: "[RhCl6](2-)" RELATED [IUPAC:] synonym: "hexachloridorhodate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridorhodate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Rh" RELATED FORMULA [ChEBI:] synonym: "Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=BONXZMMIMHVBBF-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:326029 "Gmelin Registry Number" is_a: CHEBI:51521 is_a: CHEBI:33889 [Term] id: CHEBI:60142 name: ammonium hexachlororhodate(IV) def: "A salt comprising separate ammonium cations and octahedral [RhCl6](3-) anions." [] synonym: "ammonium hexachloridorhodate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexachloridorhodate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6H8N2Rh" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6ClH.2H3N.Rh/h6*1H;2*1H3;/q;;;;;;;;+4/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IAYHOMBEQLURRV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: Gmelin:197441 "Gmelin Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60146 [Term] id: CHEBI:60150 name: tetrachloropalladate(2-) def: "A perchlorometallate anion having four chlorines and palladium(II) as the metal component." [] synonym: "Tetrachloropalladate(II)" RELATED [ChemIDplus:] synonym: "Tetrachloropalladium" RELATED [ChemIDplus:] synonym: "Tetrachloropalladium dianion" RELATED [ChemIDplus:] synonym: "Tetrachloropalladium(2-)" RELATED [ChemIDplus:] synonym: "[PdCl4](2-)" RELATED [IUPAC:] synonym: "Tetrachloropalladate ion" RELATED [ChemIDplus:] synonym: "Tetrachloropalladate" RELATED [ChemIDplus:] synonym: "Cl4Pd" RELATED FORMULA [ChEBI:] synonym: "Cl[Pd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Pd/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RPYSFYBAYJBKCR-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2479 "Gmelin Registry Number" xref: ChemIDplus:14349-67-8 "CAS Registry Number" is_a: CHEBI:51521 is_a: CHEBI:53435 [Term] id: CHEBI:60149 name: ammonium tetrachloropalladate def: "A salt comprising separate ammonium cations and square planar [PdCl4](2-) anions." [] synonym: "Ammonium chloropalladate" RELATED [ChemIDplus:] synonym: "Diammonium tetrachloro palladite" RELATED [ChemIDplus:] synonym: "ammonium (SP-4-1)-tetrachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium tetrachloridopalladate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloropalladite" RELATED [ChemIDplus:] synonym: "Bisammonium tetrachloropalladate(2-)" RELATED [ChemIDplus:] synonym: "Diammonium tetrachloropalladate(2-)" RELATED [ChemIDplus:] synonym: "ammonium tetrachloridopalladate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium tetrachloropalladate(II)" RELATED [ChemIDplus:] synonym: "Ammonium palladium chloride" RELATED [ChemIDplus:] synonym: "Cl4H8N2Pd" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.2H3N.Pd/h4*1H;2*1H3;/q;;;;;;+2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRKVTUVFHGUMMN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:3122607 "PubMed citation" xref: Gmelin:45561 "Gmelin Registry Number" xref: ChemIDplus:13820-40-1 "CAS Registry Number" is_a: CHEBI:47704 relationship: has_part CHEBI:60150 [Term] id: CHEBI:51524 name: perbromometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are bromido ligands." [] synonym: "perbromometallate anions" RELATED [ChEBI:] is_a: CHEBI:51523 is_a: CHEBI:51519 [Term] id: CHEBI:37385 name: hexabromobismuthate(3-) def: "A bismuth coordination entity that has formula BiBr6." [] synonym: "hexabromobismuthate(III)" RELATED [IUPAC:] synonym: "[BiBr6](3-)" RELATED [MolBase:] synonym: "hexabromidobismuthate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabromidobismuthate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabromobismuthate(3-)" EXACT [IUPAC:] synonym: "hexabromobismate(3-)" RELATED [ChEBI:] synonym: "BiBr6" RELATED FORMULA [ChEBI:] synonym: "Br[Bi-3](Br)(Br)(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.6BrH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=XEXRZQOBIHTKLH-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:305901 "Gmelin Registry Number" xref: MolBase:1890 "MolBase" is_a: CHEBI:37384 is_a: CHEBI:51524 [Term] id: CHEBI:30329 name: tetrabromoaurate(1-) def: "A perbromometallate anion that has formula AuBr4." [] synonym: "tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "[AuBr4](-)" RELATED [MolBase:] synonym: "AuBr4" RELATED FORMULA [ChEBI:] synonym: "Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4BrH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ISCGOTZIVSCDBJ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:52 "MolBase" xref: Gmelin:324968 "Gmelin Registry Number" xref: Gmelin:82288 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:51524 [Term] id: CHEBI:33037 name: tetrabromochromate(2-) def: "A chromium halide that has formula Br4Cr." [] synonym: "tetrabromochromate(II)" RELATED [IUPAC:] synonym: "[CrBr4](2-)" RELATED [MolBase:] synonym: "tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br4Cr" RELATED FORMULA [ChEBI:] synonym: "Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4BrH.Cr/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIGIWSJOXLYMQ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:824 "MolBase" xref: Gmelin:1005974 "Gmelin Registry Number" is_a: CHEBI:35407 is_a: CHEBI:51524 [Term] id: CHEBI:30386 name: tetrabromonickelate(2-) def: "A perbromometallate anion that has formula Br4Ni." [] synonym: "[NiBr4](2-)" RELATED [MolBase:] synonym: "tetrabromonickelate(2-)" EXACT [IUPAC:] synonym: "tetrabromidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br4Ni" RELATED FORMULA [ChEBI:] synonym: "Br[Ni--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4BrH.Ni/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LCONEIPZWRWORK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:204 "MolBase" xref: Gmelin:130693 "Gmelin Registry Number" is_a: CHEBI:35438 is_a: CHEBI:51524 [Term] id: CHEBI:30533 name: tribromoargentate(2-) def: "A perbromometallate anion that has formula AgBr3." [] synonym: "tribromidoargentate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AgBr3](2-)" RELATED [MolBase:] synonym: "AgBr3(2-)" RELATED [IUPAC:] synonym: "tribromidoargentate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgBr3" RELATED FORMULA [ChEBI:] synonym: "Br[Ag--](Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.3BrH/h;3*1H/q+1;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SERILNMZFUWYLC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:918 "MolBase" xref: Gmelin:164286 "Gmelin Registry Number" is_a: CHEBI:33967 is_a: CHEBI:51524 [Term] id: CHEBI:51525 name: periodometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are iodido ligands." [] synonym: "periodometallate anions" RELATED [ChEBI:] is_a: CHEBI:51519 is_a: CHEBI:51526 [Term] id: CHEBI:36576 name: tetraiodomercurate(2-) def: "A periodometallate anion that has formula HgI4." [] synonym: "tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodomercurate(2-)" EXACT [IUPAC:] synonym: "[HgI4](2-)" RELATED [MolBase:] synonym: "tetraiodomercurate(II)" RELATED [IUPAC:] synonym: "HgI4" RELATED FORMULA [ChEBI:] synonym: "I[Hg--](I)(I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.4HI/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RSBGXBMIRUIJTD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:130791 "Gmelin Registry Number" xref: MolBase:153 "MolBase" is_a: CHEBI:36561 is_a: CHEBI:51525 [Term] id: CHEBI:36569 name: triiodomercurate(1-) def: "A periodometallate anion that has formula HgI3." [] synonym: "triiodomercurate(1-)" EXACT [IUPAC:] synonym: "triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodomercurate(II)" RELATED [IUPAC:] synonym: "[HgI3](-)" RELATED [MolBase:] synonym: "mercuric triiodide" RELATED [ChemIDplus:] synonym: "HgI3" RELATED FORMULA [ChEBI:] synonym: "I[Hg-](I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Hg.3HI/h;3*1H/q+2;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LAONQGCOACPRKC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:164374 "Gmelin Registry Number" xref: MolBase:1633 "MolBase" xref: MolBase:10 "MolBase" xref: ChemIDplus:19964-11-5 "CAS Registry Number" is_a: CHEBI:36561 is_a: CHEBI:51525 [Term] id: CHEBI:51528 name: perfluorometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are fluorido ligands." [] synonym: "perfluorometallate anions" RELATED [ChEBI:] is_a: CHEBI:51527 is_a: CHEBI:51519 [Term] id: CHEBI:30327 name: hexafluoroaurate(1-) def: "A gold coordination entity that has formula AuF6." [] synonym: "hexafluoridoaurate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AuF6](-)" RELATED [MolBase:] synonym: "hexafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF6" RELATED FORMULA [ChEBI:] synonym: "F[Au-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.6FH/h;6*1H/q+5;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=CJEWOKODOIPBAL-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:347 "MolBase" xref: Gmelin:26780 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:51528 [Term] id: CHEBI:30707 name: hexafluoromolybdate(1-) def: "A perfluorometallate anion that has formula F6Mo." [] synonym: "hexafluoridomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF6](-)" RELATED [MolBase:] synonym: "hexafluoridomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+5/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHVMTDDDFMGERE-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:1512 "MolBase" xref: Gmelin:68804 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51528 [Term] id: CHEBI:30710 name: hexafluoromolybdate(3-) def: "A perfluorometallate anion that has formula F6Mo." [] 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=1S/6FH.Mo/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=RCVLVGATVQBPCC-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:1514 "MolBase" xref: Gmelin:325033 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51528 [Term] id: CHEBI:39288 name: hexafluoroaluminate(3-) def: "An aluminium coordination entity that has formula AlF6." [] synonym: "AlF6(3-)" RELATED [ChEBI:] synonym: "[AlF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "AlF6" RELATED FORMULA [ChEBI:] synonym: "F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=SEGUCIUJQMRTGG-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:790 "MolBase" xref: ChemIDplus:21340-03-4 "CAS Registry Number" xref: Gmelin:68810 "Gmelin Registry Number" is_a: CHEBI:36668 is_a: CHEBI:51528 [Term] id: CHEBI:30532 name: hexafluoroargentate(3-) def: "A silver coordination entity that has formula AgF6." [] synonym: "[AgF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoargentate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF6" RELATED FORMULA [ChEBI:] synonym: "F[Ag-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=BGHLIMFSLXEXOG-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:395 "MolBase" xref: Gmelin:324949 "Gmelin Registry Number" is_a: CHEBI:33967 is_a: CHEBI:51528 [Term] id: CHEBI:33048 name: hexafluorochromate(1-) def: "A chromium fluoride that has formula CrF6." [] synonym: "hexafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF6](-)" RELATED [MolBase:] 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=1S/Cr.6FH/h;6*1H/q+5;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=NPLKMUKNZSVPSR-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:325265 "Gmelin Registry Number" xref: MolBase:1190 "MolBase" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:33047 name: hexafluorochromate(2-) def: "A chromium fluoride that has formula CrF6." [] 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=1S/Cr.6FH/h;6*1H/q+4;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=CWFASHKKYGLOIL-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:410 "MolBase" xref: Gmelin:82373 "Gmelin Registry Number" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:33045 name: hexafluorochromate(3-) def: "A chromium fluoride that has formula CrF6." [] synonym: "hexafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF6](3-)" RELATED [MolBase:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=IEWUZCIENPUKDU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:92 "MolBase" xref: Gmelin:2777 "Gmelin Registry Number" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:33046 name: hexafluorochromate(4-) def: "A chromium fluoride that has formula CrF6." [] synonym: "hexafluoridochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF6](4-)" RELATED [MolBase:] synonym: "hexafluoridochromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.6FH/h;6*1H/q+2;;;;;;/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=UPIZYSSVCDORCS-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:1007 "MolBase" xref: Gmelin:82372 "Gmelin Registry Number" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:30945 name: hexafluoroferrate(4-) def: "A perfluorometallate anion that has formula F6Fe." [] synonym: "hexafluoridoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeF6](4-)" RELATED [MolBase:] synonym: "hexafluoroferrate(4-)" EXACT [IUPAC:] synonym: "F6Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Fe/h6*1H;/q;;;;;;+2/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=DDVGVXFXDUQIAH-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:1441 "MolBase" xref: Gmelin:454401 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:30946 name: hexafluoroferrate(3-) def: "A perfluorometallate anion that has formula F6Fe." [] synonym: "hexafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoferrate(3-)" 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=1S/6FH.Fe/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=CBPSZAVQPJBCPU-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:2786 "Gmelin Registry Number" xref: MolBase:275 "MolBase" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:30390 name: hexafluoronickelate(2-) def: "A nickel coordination entity that has formula F6Ni." [] synonym: "hexafluoronickelate(2-)" EXACT [IUPAC:] synonym: "[NiF6](2-)" RELATED [IUPAC:] synonym: "hexafluoridonickelate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Ni/h6*1H;/q;;;;;;+4/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=ARNJYZAVDAUVLM-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:43 "MolBase" xref: Gmelin:260526 "Gmelin Registry Number" is_a: CHEBI:35438 is_a: CHEBI:51528 [Term] id: CHEBI:30391 name: hexafluoronickelate(3-) def: "A nickel coordination entity that has formula F6Ni." [] synonym: "hexafluoridonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridonickelate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiF6](3-)" RELATED [IUPAC:] synonym: "F6Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6FH.Ni/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=MNAUOKKVRVYLBI-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] xref: MolBase:45 "MolBase" xref: Gmelin:130802 "Gmelin Registry Number" is_a: CHEBI:35438 is_a: CHEBI:51528 [Term] id: CHEBI:30705 name: octafluoromolybdate(2-) def: "A perfluorometallate anion that has formula F8Mo." [] synonym: "octafluoridomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoromolybdate(2-)" EXACT [ChEBI:] synonym: "[MoF8](2-)" RELATED [MolBase:] synonym: "F8Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8FH.Mo/h8*1H;/q;;;;;;;;+6/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=USLCTWUOLKNQJC-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: MolBase:659 "MolBase" xref: Gmelin:327003 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51528 [Term] id: CHEBI:30706 name: octafluoromolybdate(4-) def: "A perfluorometallate anion that has formula F8Mo." [] synonym: "octafluoridomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoF8](4-)" RELATED [MolBase:] synonym: "F8Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo-4](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8FH.Mo/h8*1H;/q;;;;;;;;+4/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=PUYBZNKWQOPXBT-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: MolBase:311 "MolBase" is_a: CHEBI:35202 is_a: CHEBI:51528 [Term] id: CHEBI:30520 name: octafluorotungstate(2-) def: "A tungsten coordination entity that has formula F8W." [] synonym: "octafluoridotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[WF8](2-)" RELATED [ChEBI:] synonym: "F8W" RELATED FORMULA [ChEBI:] synonym: "F[W--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8FH.W/h8*1H;/q;;;;;;;;+6/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=FBEZHLXMZUBEOH-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: Gmelin:533557 "Gmelin Registry Number" is_a: CHEBI:35233 is_a: CHEBI:51528 [Term] id: CHEBI:30519 name: octafluorotungstate(3-) def: "A tungsten coordination entity that has formula F8W." [] synonym: "octafluoridotungstate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[WF8](3-)" RELATED [MolBase:] synonym: "F8W" RELATED FORMULA [ChEBI:] synonym: "F[W-3](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/8FH.W/h8*1H;/q;;;;;;;;+5/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=LLGVUVOLLAQSAC-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] xref: MolBase:624 "MolBase" xref: Gmelin:1570989 "Gmelin Registry Number" is_a: CHEBI:35233 is_a: CHEBI:51528 [Term] id: CHEBI:33042 name: pentafluorochromate(1-) def: "A chromium fluoride that has formula CrF5." [] synonym: "pentafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF5](-)" RELATED [MolBase:] synonym: "pentafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH/h;5*1H/q+4;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=AXHPSPXOYYVYPY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: MolBase:474 "MolBase" xref: Gmelin:1064199 "Gmelin Registry Number" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:33043 name: pentafluorochromate(2-) def: "A chromium fluoride that has formula CrF5." [] synonym: "pentafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF5](2-)" RELATED [MolBase:] synonym: "pentafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH/h;5*1H/q+3;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=OYXXOLVEEGQFEO-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:324232 "Gmelin Registry Number" xref: MolBase:1168 "MolBase" is_a: CHEBI:35408 is_a: CHEBI:51528 [Term] id: CHEBI:30947 name: pentafluoroferrate(2-) def: "A perfluorometallate anion that has formula F5Fe." [] synonym: "[FeF5](2-)" RELATED [MolBase:] synonym: "pentafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoroferrate(2-)" EXACT [IUPAC:] synonym: "pentafluoridoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F5Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe--](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5FH.Fe/h5*1H;/q;;;;;+3/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=AKNBSOLFAGXLKG-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: MolBase:1311 "MolBase" xref: Gmelin:1739376 "Gmelin Registry Number" xref: Gmelin:324223 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:30111 name: tetrafluoroaluminate(1-) def: "An aluminium coordination entity that has formula AlF4." [] synonym: "AlF4(-)" RELATED [IUPAC:] synonym: "tetrafluoridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroalumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "[AlF4](-)" RELATED [IUPAC:] synonym: "TETRAFLUOROALUMINATE ION" RELATED [PDBeChem:] synonym: "tetrafluoroaluminate(1-)" EXACT [IUPAC:] synonym: "tetrafluoroaluminate anion" RELATED [NIST Chemistry WebBook:] synonym: "AlF4" RELATED FORMULA [ChEBI:] synonym: "F[Al-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UYOMQIYKOOHAMK-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: PDBeChem:ALF "PDBeChem" xref: Gmelin:1940 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21340-02-3 "CAS Registry Number" is_a: CHEBI:36668 is_a: CHEBI:51528 [Term] id: CHEBI:51987 name: GDP-tetrafluoroaluminate def: "A purine ribonucleoside 5'-diphosphate that has formula C10H14AlF4N5O11P2." [] synonym: "tetrafluorido[guanosine 5'-(dihydrogen diphosphate)]aluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP.AlF4" RELATED [ChEBI:] synonym: "GDP:AlF4" RELATED [ChEBI:] synonym: "C10H14AlF4N5O11P2" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H15N5O11P2.Al.4FH/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);;4*1H/q;+4;;;;/p-5/t3-,5-,6-,9-;;;;;/m1...../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPSATOSZPFOBQA-LTPGDGGNSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:37038 relationship: has_functional_parent CHEBI:30111 [Term] id: CHEBI:30339 name: tetrafluoroargentate(1-) def: "A silver coordination entity that has formula AgF4." [] synonym: "tetrafluoridoargentate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AgF4](-)" RELATED [MolBase:] synonym: "AgF4(-)" RELATED [IUPAC:] synonym: "tetrafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF4" RELATED FORMULA [ChEBI:] synonym: "F[Ag-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Ag.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HTCPNTGKBVVPBD-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:396 "MolBase" xref: Gmelin:324004 "Gmelin Registry Number" is_a: CHEBI:33967 is_a: CHEBI:51528 [Term] id: CHEBI:30326 name: tetrafluoroaurate(1-) def: "A gold coordination entity that has formula AuF4." [] synonym: "tetrafluoridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[AuF4](-)" RELATED [MolBase:] synonym: "AuF4" RELATED FORMULA [ChEBI:] synonym: "F[Au-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.4FH/h;4*1H/q+3;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KGIKPRQIGIPFMN-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:608 "MolBase" xref: Gmelin:164436 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:51528 [Term] id: CHEBI:30497 name: tetrafluoroberyllate(2-) def: "A beryllium coordination entity that has formula BeF4." [] synonym: "tetrafluoroberyllate(2-)" EXACT [IUPAC:] synonym: "tetrafluoridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BERYLLIUM TETRAFLUORIDE ION" RELATED [PDBeChem:] synonym: "BeF4(2-)" RELATED [IUPAC:] synonym: "[BeF4](2-)" RELATED [ChEBI:] synonym: "BeF4" RELATED FORMULA [ChEBI:] synonym: "F[Be--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.4FH/h;4*1H/q+2;;;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UUMYFIKVCFICLB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2035 "Gmelin Registry Number" xref: PDBeChem:BF4 "PDBeChem" is_a: CHEBI:33782 is_a: CHEBI:51528 [Term] id: CHEBI:30948 name: tetrafluoroferrate(1-) def: "A perfluorometallate anion that has formula F4Fe." [] synonym: "tetrafluoridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroferrate(1-)" EXACT [IUPAC:] synonym: "[FeF4](-)" RELATED [MolBase:] synonym: "tetrafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Fe/h4*1H;/q;;;;+3/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OGEWMDIZALTOSM-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:68713 "Gmelin Registry Number" xref: MolBase:1141 "MolBase" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:30949 name: tetrafluoroferrate(2-) def: "A perfluorometallate anion that has formula F4Fe." [] synonym: "tetrafluoridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroferrate(2-)" EXACT [IUPAC:] synonym: "tetrafluoridoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[FeF4](2-)" RELATED [MolBase:] synonym: "F4Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Fe/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RVJALCULRQKDPX-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1137 "MolBase" xref: Gmelin:323879 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:51528 [Term] id: CHEBI:33174 name: tetrafluoromagnesate(2-) def: "A magnesium halide that has formula F4Mg." [] synonym: "MgF4(2-)" RELATED [ChEBI:] synonym: "TETRAFLUOROMAGNESATE(2-)" EXACT [PDBeChem:] 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=1S/4FH.Mg/h4*1H;/q;;;;+2/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XVYWAXYEHHUKQW-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: PDBeChem:MF4 "PDBeChem" xref: Gmelin:323671 "Gmelin Registry Number" is_a: CHEBI:51234 is_a: CHEBI:51528 [Term] id: CHEBI:30498 name: trifluoroberyllate(1-) def: "A beryllium coordination entity that has formula BeF3." [] synonym: "BERYLLIUM TRIFLUORIDE ION" RELATED [PDBeChem:] synonym: "trifluoroberyllate(1-)" EXACT [IUPAC:] synonym: "BeF3(-)" RELATED [IUPAC:] synonym: "[BeF3](-)" RELATED [ChEBI:] synonym: "trifluoridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeF3" RELATED FORMULA [ChEBI:] synonym: "F[Be-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGIAHMCCNXDTIE-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:1520 "Gmelin Registry Number" xref: PDBeChem:BEF "PDBeChem" xref: ChemIDplus:19181-26-1 "CAS Registry Number" is_a: CHEBI:33782 is_a: CHEBI:51528 [Term] id: CHEBI:49739 name: trifluoromagnesate(1-) alt_id: CHEBI:33175 alt_id: CHEBI:49738 def: "A magnesium halide that has formula F3Mg." [] synonym: "MgF3(-)" RELATED [ChEBI:] synonym: "trifluoridomagnesate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MgF3](-)" RELATED [ChEBI:] synonym: "TRIFLUOROMAGNESATE" RELATED [PDBeChem:] synonym: "F3Mg" RELATED FORMULA [ChEBI:] synonym: "F[Mg-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GJOMWUHGUQLOAC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:323325 "Gmelin Registry Number" xref: PDBeChem:MGF "PDBeChem" is_a: CHEBI:51234 is_a: CHEBI:51528 [Term] id: CHEBI:30389 name: trifluoronickelate(1-) def: "A nickel coordination entity that has formula F3Cl." [] synonym: "trifluoronickelate(1-)" EXACT [IUPAC:] synonym: "trifluoridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NiF3](-)" RELATED [IUPAC:] synonym: "trifluoridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "F3Cl" RELATED FORMULA [ChEBI:] synonym: "F[Ni-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1S/3FH.Ni/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SQRFIGJRPMXVGC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: Gmelin:323201 "Gmelin Registry Number" xref: MolBase:636 "MolBase" is_a: CHEBI:35438 is_a: CHEBI:51528 [Term] id: CHEBI:51520 name: chlorometallate anion def: "An anionic coordination entity where chlorido ligands are coordinated to a metal centre." [] synonym: "chlorometallate anions" RELATED [ChEBI:] synonym: "chloridometallate anion" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:35658 name: pentachloro(nitrido)osmate(2-) def: "An osmium coordination entity that has formula Cl5NOs." [] synonym: "pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[OsCl5N](2-)" RELATED [IUPAC:] synonym: "Cl5NOs" RELATED FORMULA [ChEBI:] synonym: "Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5ClH.N.Os/h5*1H;;/q;;;;;;+3/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QUQILRYQOPYPAA-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:325766 "Gmelin Registry Number" is_a: CHEBI:35731 is_a: CHEBI:51520 [Term] id: CHEBI:30700 name: aquapentachloromolybdate(2-) def: "A chlorometallate anion that has formula Cl5H2MoO." [] synonym: "aquapentachloridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoCl5(OH2)](2-)" RELATED [MolBase:] 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=1S/5ClH.Mo.H2O/h5*1H;;1H2/q;;;;;+3;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=PDAWNPWQBLEMNY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:184961 "Gmelin Registry Number" xref: MolBase:549 "MolBase" is_a: CHEBI:35202 is_a: CHEBI:51520 [Term] id: CHEBI:51540 name: chlorooxometallate anion def: "An anionic coordination entity where chlorido and oxido ligands are coordinated to a metal centre." [] synonym: "chlorooxometallate anions" RELATED [ChEBI:] synonym: "chloridooxidometallate anion" RELATED [ChEBI:] is_a: CHEBI:51539 is_a: CHEBI:51520 [Term] id: CHEBI:30699 name: tetrachloro(dioxo)molybdate(2-) def: "A chlorooxometallate anion that has formula Cl4MoO2." [] synonym: "tetrachloridodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachlorodioxomolybdate(2-)" RELATED [IUPAC:] synonym: "tetrachloridodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoCl4O2](2-)" RELATED [MolBase:] synonym: "Cl4MoO2" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo--](Cl)(Cl)(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4ClH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NUCHHDBSLTYJCG-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1525 "MolBase" xref: Gmelin:101356 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51540 [Term] id: CHEBI:51523 name: bromometallate anion def: "An anionic coordination entity where bromido ligands are coordinated to a metal centre." [] synonym: "bromometallate anions" RELATED [ChEBI:] synonym: "bromidometallate anion" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:51551 name: bromooxometallate anion def: "An anionic coordination entity where bromido and oxido ligands are coordinated to a metal centre." [] synonym: "bromooxometallate anions" RELATED [ChEBI:] synonym: "bromidooxidometallate anion" RELATED [ChEBI:] is_a: CHEBI:51539 is_a: CHEBI:51523 [Term] id: CHEBI:51552 name: pentabromo(oxo)molybdate(2-) def: "A bromooxometallate anion that has formula Br5MoO." [] synonym: "pentabromidooxidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentabromooxomolybdate(2-)" RELATED [IUPAC:] synonym: "[MoBr5O](2-)" RELATED [IUPAC:] synonym: "pentabromidooxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br5MoO" RELATED FORMULA [ChEBI:] synonym: "Br[Mo--](Br)(Br)(Br)(Br)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/5BrH.Mo.O/h5*1H;;/q;;;;;+3;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=RFNCIPRYDFDWGY-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:305846 "Gmelin Registry Number" is_a: CHEBI:51551 is_a: CHEBI:35202 [Term] id: CHEBI:51553 name: tetrabromo(dioxo)molybdate(2-) def: "A bromooxometallate anion that has formula Br4MoO2." [] synonym: "tetrabromidodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromodioxomolybdate(2-)" RELATED [IUPAC:] synonym: "tetrabromidodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[MoBr4O2](2-)" RELATED [IUPAC:] synonym: "Br4MoO2" RELATED FORMULA [ChEBI:] synonym: "Br[Mo--](Br)(Br)(Br)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4BrH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ISPUZIPTLWOWFU-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:326077 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51551 [Term] id: CHEBI:51526 name: iodometallate anion def: "An anionic coordination entity where iodido ligands are coordinated to a metal centre." [] synonym: "iodometallate anions" RELATED [ChEBI:] synonym: "iodidometallate anion" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:51543 name: iodooxometallate anion def: "An anionic coordination entity where iodido and oxido ligands are coordinated to a metal centre." [] synonym: "iodidooxidometallate anion" RELATED [ChEBI:] synonym: "iodooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51539 is_a: CHEBI:51526 [Term] id: CHEBI:51547 name: iodo(trioxo)chromate(1-) def: "An iodooxometallate anion that has formula CrIO3." [] synonym: "[CrIO3](-)" RELATED [IUPAC:] synonym: "iodidotrioxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodidotrioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrIO3" RELATED FORMULA [ChEBI:] synonym: "I[Cr-](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.HI.3O/h;1H;;;/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMEPDMXJKNDRBG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:324179 "Gmelin Registry Number" is_a: CHEBI:51543 is_a: CHEBI:35403 [Term] id: CHEBI:51550 name: tetraiodo(oxo)molybdate(1-) def: "An iodooxometallate anion that has formula I4MoO." [] synonym: "tetraiodooxomolybdate(1-)" RELATED [IUPAC:] synonym: "[MoI4O](-)" RELATED [IUPAC:] synonym: "tetraiodidooxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodidooxidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "I4MoO" RELATED FORMULA [ChEBI:] synonym: "I[Mo-](I)(I)(I)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4HI.Mo.O/h4*1H;;/q;;;;+3;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PSFFOYSULGOYSP-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: Gmelin:2313103 "Gmelin Registry Number" is_a: CHEBI:51543 is_a: CHEBI:35202 [Term] id: CHEBI:51542 name: dicarbonyl(triiodo)ruthenate(1-) def: "An iodometallate anion that has formula C2I3O2Ru." [] synonym: "[Ru(CO)2I3](-)" RELATED [IUPAC:] synonym: "[RuI3(CO)2](-)" RELATED [MolBase:] synonym: "dicarbonyltriiodidoruthenate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicarbonyltriiodidoruthenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2I3O2Ru" RELATED FORMULA [ChEBI:] synonym: "I[Ru-](I)(I)(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/2CO.3HI.Ru/c2*1-2;;;;/h;;3*1H;/q;;;;;+2/p-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YTJZPZISOGQNQS-UHFFFAOYSA-K" RELATED InChIKey [ChEBI:] xref: MolBase:1885 "MolBase" is_a: CHEBI:51526 is_a: CHEBI:35733 [Term] id: CHEBI:51527 name: fluorometallate anion def: "An anionic coordination entity where fluorido ligands are coordinated to a metal centre." [] synonym: "fluorometallate anions" RELATED [ChEBI:] synonym: "fluoridometallate anion" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:51541 name: fluorooxometallate anion def: "An anionic coordination entity where fluorido and oxido ligands are coordinated to a metal centre." [] synonym: "fluoridooxidometallate anion" RELATED [ChEBI:] synonym: "fluorooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51539 is_a: CHEBI:51527 [Term] id: CHEBI:33040 name: pentafluoro(oxo)chromate(2-) def: "A fluorooxometallate anion that has formula CrF5O." [] synonym: "pentafluoridooxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CrF5O](2-)" RELATED [MolBase:] synonym: "pentafluoridooxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluorooxochromate(2-)" RELATED [IUPAC:] synonym: "CrF5O" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH.O/h;5*1H;/q+3;;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=RHFNYHRGSFPVLN-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: MolBase:415 "MolBase" xref: Gmelin:1342791 "Gmelin Registry Number" is_a: CHEBI:35403 is_a: CHEBI:51541 [Term] id: CHEBI:30717 name: tetrafluoro(oxo)peroxomolybdate(2-) def: "A fluorooxometallate anion that has formula F4MoO3." [] synonym: "tetrafluoridooxidoperoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridooxidoperoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluorooxoperoxomolybdate(2-)" RELATED [IUPAC:] synonym: "[MoF4O(O2)](2-)" RELATED [MolBase:] synonym: "F4MoO3" RELATED FORMULA [ChEBI:] synonym: "F[Mo--]1(F)(F)(F)(=O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/4FH.Mo.O2.O/c;;;;;1-2;/h4*1H;;;/q;;;;+4;-2;/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IEVULHULRRYNLZ-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] xref: MolBase:1047 "MolBase" xref: Gmelin:325651 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:51541 [Term] id: CHEBI:33039 name: pentafluoro(oxo)chromate(1-) def: "A fluorooxometallate anion that has formula CrF5O." [] synonym: "[CrF5O](-)" RELATED [MolBase:] synonym: "pentafluoridooxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridooxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluorooxochromate(1-)" RELATED [IUPAC:] synonym: "CrF5O" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cr.5FH.O/h;5*1H;/q+4;;;;;;/p-5" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCNUWSRZWUOON-UHFFFAOYSA-I" RELATED InChIKey [ChEBI:] xref: Gmelin:325245 "Gmelin Registry Number" xref: MolBase:1006 "MolBase" is_a: CHEBI:35403 is_a: CHEBI:51541 [Term] id: CHEBI:51539 name: halooxometallate anion def: "An anionic coordination entity where halido and oxido ligands are coordinated to a metal centre." [] synonym: "halooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 [Term] id: CHEBI:52391 name: nitrometallate anion is_a: CHEBI:33240 is_a: CHEBI:33273 [Term] id: CHEBI:52387 name: hexanitroplatinate(2-) synonym: "O=N(=O)[Pt--](N(=O)=O)(N(=O)=O)(N(=O)=O)(N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/6NO2.Pt/c6*2-1-3;/q;;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CVAWSEMLGMRYCA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:52391 [Term] id: CHEBI:24834 name: inorganic anion synonym: "inorganic anions" RELATED [ChEBI:] is_a: CHEBI:22563 is_a: CHEBI:36914 [Term] id: CHEBI:30160 name: oxidoborate(1-) def: "An inorganic anion that has formula BO." [] 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=1S/BO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDUNNVFNOBEOOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:396 "Gmelin Registry Number" is_a: CHEBI:24834 [Term] id: CHEBI:53623 name: aurothiosulfate(3-) def: "A linear coordination complex of gold(I) bound to two thiosulfate ligands." [] synonym: "bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)" RELATED [ChEBI:] synonym: "gold thiosulfate" RELATED [ChEBI:] synonym: "AuO6S4" RELATED FORMULA [ChEBI:] synonym: "O=S1(=O)[O-][Au+]2([O-]S(=O)(=O)[S-]2)[S-]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Au.2H2O3S2/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q-1;;/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJVIHLDQKJCPF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:33971 is_a: CHEBI:24834 [Term] id: CHEBI:36830 name: monoanion synonym: "monoanions" RELATED [ChEBI:] is_a: CHEBI:22563 [Term] id: CHEBI:36873 name: radical anion synonym: "radical anions" RELATED [ChEBI:] 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 anion synonym: "inorganic radical anions" RELATED [ChEBI:] synonym: "inorganic anion radical" RELATED [ChEBI:] is_a: CHEBI:36873 is_a: CHEBI:36878 [Term] id: CHEBI:18421 name: superoxide alt_id: CHEBI:15143 alt_id: CHEBI:26839 alt_id: CHEBI:7710 def: "A diatomic oxygen that has formula O2." [] synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "superoxide radical anion" RELATED [ChEBI:] synonym: "hyperoxide" RELATED [IUPAC:] synonym: "Hyperoxid" RELATED [ChEBI:] synonym: "superoxide anion radical" RELATED [ChemIDplus:] synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "O2(-)" RELATED [IUPAC:] synonym: "superoxide" EXACT [IUPAC:] synonym: "O2(.-)" RELATED [IUPAC:] synonym: "dioxide(1-)" RELATED [IUPAC:] synonym: "superoxyde" RELATED [ChEBI:] synonym: "superoxide radical" RELATED [ChEBI:] synonym: "Superoxide anion" RELATED [KEGG COMPOUND:] synonym: "(O2)(.-)" RELATED [IUPAC:] synonym: "O2.-" RELATED [KEGG COMPOUND:] synonym: "O2-" RELATED [KEGG COMPOUND:] synonym: "O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO2/c1-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUUQCZGPVNCOIJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:11062-77-4 "CAS Registry Number" xref: Gmelin:487 "Gmelin Registry Number" xref: ChemIDplus:11062-77-4 "CAS 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-) def: "A nitrogen oxide that has formula N2O2." [] synonym: "bis(oxidonitrate)(N--N)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NO)2(.-)" RELATED [IUPAC:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N]N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN2O2/c3-1-2-4/h(H,1,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFYHTGJRIKYNIP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:30238 name: difluoride(.1-) def: "A diatomic fluorine that has formula F2." [] synonym: "difluoride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F2(-)" RELATED [IUPAC:] synonym: "difluoride(1-)" RELATED [IUPAC:] synonym: "[F2](.-)" RELATED [ChEBI:] synonym: "fluorine anion" RELATED [NIST Chemistry WebBook:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "F[F-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/F2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVOOTFCSKAFKLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:545 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:36890 [Term] id: CHEBI:29413 name: dichloride(.1-) def: "A diatomic chlorine that has formula Cl2." [] synonym: "Cl2(.-)" RELATED [IUPAC:] synonym: "dichloride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl2](.-)" RELATED [ChEBI:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Cl2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGCDOKHAYHELEG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:25001 "Gmelin Registry Number" is_a: CHEBI:33435 is_a: CHEBI:36876 [Term] id: CHEBI:30075 name: dibromide(.1-) def: "A diatomic bromine that has formula Br2." [] synonym: "Br2(.-)" RELATED [IUPAC:] synonym: "dibromide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br2](.-)" RELATED [ChEBI:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "Br[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Br2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTDXHAFASXANOM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:1184 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:36889 [Term] id: CHEBI:29450 name: hexanitride(.1-) def: "A hexaatomic nitrogen that has formula N6." [] synonym: "hexanitride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(N6)(.-)" RELATED [IUPAC:] synonym: "N6" RELATED FORMULA [ChEBI:] synonym: "[N]=N\\N=N\\N=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N6/c1-3-5-6-4-2/q-1/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=XZUYXDVVUGOENK-AATRIKPKSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36868 is_a: CHEBI:36876 [Term] id: CHEBI:30448 name: dihydridotellurate(.1-) def: "A tellurium hydride that has formula H2Te." [] synonym: "H2Te(.-)" RELATED [IUPAC:] synonym: "tellanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridotellurate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[TeH2](.-)" RELATED [ChEBI:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2Te/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUSQHHCBJGNFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36649 is_a: CHEBI:36876 [Term] id: CHEBI:29395 name: disulfide(.1-) def: "A diatomic sulfur that has formula S2." [] synonym: "[S2](.-)" RELATED [ChEBI:] synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S2(.-)" RELATED [IUPAC:] synonym: "disulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "[S][S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HS2/c1-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYPQFOINVKFSJD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:33412 [Term] id: CHEBI:29316 name: sulfide(.1-) def: "A monoatomic sulfur that has formula S." [] synonym: "Sulfur anion" RELATED [NIST Chemistry WebBook:] synonym: "S(.-)" RELATED [IUPAC:] 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=1S/S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARNUDCKQSCEIEX-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A diatomic phosphorus that has formula P2." [] synonym: ".P=P(-)" RELATED [ChEBI:] synonym: "[P2](.-)" RELATED [ChEBI:] synonym: "P2(-)" RELATED [IUPAC:] synonym: "diphosphide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "[P]=[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/P2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDHYILTXGGVEAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:674009 "Gmelin Registry Number" is_a: CHEBI:33475 is_a: CHEBI:36876 [Term] id: CHEBI:29423 name: dioxidonitrate(.2-) def: "A nitrogen oxide that has formula NO2." [] synonym: "dioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NO2)(.2-)" RELATED [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "[O-][N][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H2NO2/c2-1-3/h2-3H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYMZVIYGRISCFN-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:29193 name: oxide(.1-) def: "A monoatomic oxygen that has formula O." [] synonym: "oxygen anion" RELATED [NIST Chemistry WebBook:] synonym: "oxide(1-)" RELATED [ChEBI:] synonym: "oxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUNFGZRUFCAYCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:14915 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14337-01-0 "CAS Registry Number" is_a: CHEBI:33264 is_a: CHEBI:36876 [Term] id: CHEBI:29796 name: oxidodinitrate(.1-) def: "An inorganic radical anion that has formula N2O." [] synonym: "oxidodinitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O(.-)" RELATED [IUPAC:] synonym: "[N2O](.-)" RELATED [ChEBI:] synonym: "N2O" RELATED FORMULA [ChEBI:] synonym: "[N-]=[N]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/N2O/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLBWPJGNGYHCQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:29900 name: oxidoiodate(.2-) def: "An iodine oxide that has formula IO." [] synonym: "[IO](.2-)" RELATED [ChEBI:] synonym: "IO(.2-)" RELATED [IUPAC:] synonym: "oxidoiodate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "[O-][I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/IO/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DJJYHAIZYAVDCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:37751 [Term] id: CHEBI:29272 name: oxidonitrate(2.1-) (triplet) def: "A nitrogen oxide that has formula NO." [] synonym: "oxidonitrate(2.1-) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO((2.)-)" RELATED [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "[N][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:455 "Gmelin Registry Number" is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:29824 name: oxidosulfate(.1-) def: "A sulfur oxide that has formula OS." [] synonym: "oxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO(.-)" RELATED [IUPAC:] synonym: "[SO](.-)" RELATED [ChEBI:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "[O][S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HOS/c1-2/h2H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKIBMZIMKMUBPA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:430198 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29382 name: ozonide def: "A triatomic oxygen that has formula O3." [] synonym: "trioxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3](.-)" RELATED [ChEBI:] synonym: "Ozone anion" RELATED [NIST Chemistry WebBook:] synonym: "trioxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ozonide" EXACT [IUPAC:] synonym: "O3(.-)" RELATED [IUPAC:] synonym: "O3" RELATED FORMULA [ChEBI:] synonym: "[O]O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WURFKUQACINBSI-UHFFFAOYSA-M" RELATED InChIKey [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-) def: "An elemental selenium that has formula Se." [] synonym: "selenide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "selanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Se(.-)" RELATED [IUPAC:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "[Se-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHKCRJAAHZROE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:36904 [Term] id: CHEBI:30454 name: telluride(.1-) def: "An elemental tellurium that has formula Te." [] synonym: "Te(.-)" RELATED [IUPAC:] synonym: "telluride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "[Te-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Te/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPAKJCZNXLKDNP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36660 is_a: CHEBI:36876 [Term] id: CHEBI:30138 name: trihydridoaluminate(.1-) def: "An aluminium hydride that has formula AlH3." [] synonym: "alumanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoaluminate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH3(.-)" RELATED [IUPAC:] synonym: "[AlH3](.-)" RELATED [ChEBI:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "[H][Al-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Al.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VCQUXTJZTDLELV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:404313 "Gmelin Registry Number" is_a: CHEBI:33622 is_a: CHEBI:36876 [Term] id: CHEBI:30289 name: trihydridoantimonate(.1-) def: "An antimony hydride that has formula H3Sb." [] synonym: "stibanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoantimonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SbH3(.-)" RELATED [IUPAC:] synonym: "[SbH3](.-)" RELATED [ChEBI:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Sb.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRZZESYTRYGAV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:36918 [Term] id: CHEBI:29843 name: trihydridoarsenate(.1-) def: "An arsenic hydride that has formula AsH3." [] synonym: "arsanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoarsenate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3(.-)" RELATED [IUPAC:] synonym: "[AsH3](.-)" RELATED [ChEBI:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "[H][As-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/AsH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUNREJYKCJVMNY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 is_a: CHEBI:36876 [Term] id: CHEBI:30424 name: trihydridobismuthate(.1-) def: "A bismuth hydride that has formula BiH3." [] synonym: "bismuthanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3(.-)" RELATED [IUPAC:] synonym: "[BiH3](.-)" RELATED [ChEBI:] synonym: "trihydridobismuthate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "[H][Bi-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/Bi.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YDYZZUCYZMTPKI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:37197 [Term] id: CHEBI:30153 name: trihydridoborate(.1-) def: "A boron hydride that has formula BH3." [] synonym: "trihydridoborate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3(.-)" RELATED [IUPAC:] synonym: "[BH3](.-)" RELATED [ChEBI:] synonym: "borane anion" RELATED [NIST Chemistry WebBook:] synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "[H][B-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/BH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAGFTAWPNNEELE-UHFFFAOYSA-N" RELATED InChIKey [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-) def: "A nitrogen hydride that has formula H3N." [] synonym: "trihydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(NH3)(.-)" RELATED [IUPAC:] synonym: "H3N" RELATED FORMULA [ChEBI:] synonym: "[H][N-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3N/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZXQEDWSXMUPRS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:322709 "Gmelin Registry Number" is_a: CHEBI:35106 is_a: CHEBI:36876 [Term] id: CHEBI:30281 name: trihydridophosphate(.1-) def: "A phosphorus hydride that has formula H3P." [] synonym: "trihydridophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "PH3(.-)" RELATED [IUPAC:] synonym: "[PH3](.-)" RELATED [ChEBI:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "[H][P-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/H3P/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXUZIZZYALWWSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35879 is_a: CHEBI:36876 [Term] id: CHEBI:29795 name: trioxidonitrate(.2-) def: "An inorganic radical anion that has formula NO3." [] synonym: "[NO3](.2-)" RELATED [ChEBI:] synonym: "NO3(.2-)" RELATED [IUPAC:] synonym: "trioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O]N([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/NO3/c2-1(3)4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PECLLBJJEJZJSM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:30199 name: trioxidosilicate(.1-) def: "A silicon oxide that has formula O3Si." [] synonym: "trioxidosilicate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SiO3(.-)" RELATED [IUPAC:] synonym: "SiO3 radical anion" RELATED [NIST Chemistry WebBook:] synonym: "[SiO3](.-)" RELATED [ChEBI:] synonym: "O3Si" RELATED FORMULA [ChEBI:] synonym: "[O][Si]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/O3Si/c1-4(2)3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBOHKLZBATVDTL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:33327 [Term] id: CHEBI:29394 name: trioxidosulfidosulfate(.1-) def: "A sulfur oxide that has formula O3S2." [] synonym: "S2O3(.-)" RELATED [IUPAC:] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO3S(.-)" RELATED [IUPAC:] synonym: "trioxidosulfidosulfate(.1-)" EXACT [IUPAC:] synonym: "[SO3S](.-)" RELATED [ChEBI:] synonym: "trioxidosulfidosulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "[O]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKHBLLFZYXKDQJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:30478 name: trioxidotellurate(.1-) def: "An inorganic radical anion that has formula O3Te." [] synonym: "trioxidotellurate(.1-)" EXACT [ChEBI:] synonym: "[TeO3](.-)" RELATED [ChEBI:] synonym: "TeO3(.-)" RELATED [IUPAC:] synonym: "O3Te" RELATED FORMULA [ChEBI:] synonym: "[O][Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HO3Te/c1-4(2)3/h(H,1,2)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLGMLTLOJNQKTH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:29399 name: trisulfide(.1-) def: "A triatomic sulfur that has formula S3." [] synonym: "trisulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[S3](.-)" RELATED [IUPAC:] synonym: "[SSS](.-)" RELATED [IUPAC:] synonym: "trisulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "[S]S[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HS3/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMXWXNVGXOWZRJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:33413 is_a: CHEBI:36876 [Term] id: CHEBI:29341 name: hydridonitrate(.1-) def: "A nitrogen hydride that has formula HN." [] synonym: "azanidyl" RELATED [IUPAC:] synonym: "hydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NH(.-)" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/HN/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUENPMRHRIHXSZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 is_a: CHEBI:36876 [Term] id: CHEBI:36877 name: organic radical anion synonym: "organic radical anions" RELATED [ChEBI:] synonym: "organic anion radical" RELATED [ChEBI:] is_a: CHEBI:36873 is_a: CHEBI:36880 is_a: CHEBI:25696 [Term] id: CHEBI:29788 name: (dioxido)oxidocarbonate(.1-) def: "A carbon oxoanion that has formula CO3." [] synonym: "(dioxido)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoperoxidocarbonate(.1-)" RELATED [IUPAC:] synonym: "OCOO(.-)" RELATED [IUPAC:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O-]O[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO3/c2-1-4-3/h3H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHWFRYSQGPDFR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:29790 is_a: CHEBI:36877 [Term] id: CHEBI:29817 name: (hydridonitrato)oxidocarbonate(.1-) def: "An organic radical anion that has formula CHNO." [] 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=1S/CH2NO/c2-1-3/h(H2,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFDJZZADQONDE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:30252 name: disulfidocarbonate(.1-) def: "An organic radical anion that has formula CS2." [] synonym: "disulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CS2](.-)" RELATED [ChEBI:] synonym: "CS2(.-)" RELATED [IUPAC:] synonym: "sulfidothioxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon disulfide anion" RELATED [NIST Chemistry WebBook:] synonym: "CS2" RELATED FORMULA [ChEBI:] synonym: "[S-][C]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHS2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXNHFAEAYOPFL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:5491564 "Beilstein Registry Number" xref: NIST Chemistry WebBook:12122-00-8 "CAS Registry Number" is_a: CHEBI:36877 [Term] id: CHEBI:29818 name: hydroxidonitridocarbonate(.1-) def: "An organic radical anion that has formula CHNO." [] synonym: "hydroxidonitridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOCN(.-)" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "O[C]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHNO/c2-1-3/h(H-,2,3)/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCCOBOKTXPSDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 relationship: is_conjugate_acid_of CHEBI:29812 [Term] id: CHEBI:29440 name: methanuidyl def: "An organic radical anion that has formula CH4." [] synonym: "methanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CH4](.-)" RELATED [IUPAC:] synonym: "CH4" RELATED FORMULA [ChEBI:] synonym: "[H][C-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH4/h1H4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXWJOQJJQMUFSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:29812 name: nitridooxidocarbonate(.2-) def: "An organic radical anion that has formula CNO." [] 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=1S/CHNO/c2-1-3/h(H-,2,3)/q-1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCCOBOKTXPSDN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 relationship: is_conjugate_base_of CHEBI:29818 [Term] id: CHEBI:29819 name: oxalonitrile(.1-) def: "An organic radical anion that has formula C2N2." [] synonym: "NCCN(.-)" RELATED [IUPAC:] synonym: "bis(nitridocarbonate)(C--C)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(CN)2(.-)" RELATED [IUPAC:] synonym: "C2N2" RELATED FORMULA [ChEBI:] synonym: "[N-]=[C]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2N2/c3-1-2-4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SELGXVYREWFBRA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1852928 "Beilstein Registry Number" is_a: CHEBI:36877 [Term] id: CHEBI:29335 name: oxidocarbonate(.1-) def: "A carbon oxide that has formula CO." [] synonym: "[CO](.-)" RELATED [ChEBI:] synonym: "CO(.-)" RELATED [IUPAC:] synonym: "oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "[C-]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCMZLVSOPGZIFI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:130147 "Gmelin Registry Number" is_a: CHEBI:23014 is_a: CHEBI:36877 [Term] id: CHEBI:29325 name: oxidooxomethyl def: "A carbon oxide that has formula CO2." [] synonym: "oxidooxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon dioxide anion" RELATED [NIST Chemistry WebBook:] synonym: "dioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CO2](.-)" RELATED [ChEBI:] synonym: "carboxyl radical" RELATED [ChemIDplus:] synonym: "oxidocarbonyl" RELATED [IUPAC:] synonym: "OCO(.-)" RELATED [IUPAC:] synonym: "CO2(.-)" RELATED [IUPAC:] synonym: "CO2" RELATED FORMULA [ChEBI:] synonym: "[O-][C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORTFAQDWJHRMNX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:1902717 "Beilstein Registry Number" xref: NIST Chemistry WebBook:14485-07-5 "CAS Registry Number" xref: Gmelin:990 "Gmelin Registry Number" xref: ChemIDplus:14485-07-5 "CAS Registry Number" is_a: CHEBI:23014 is_a: CHEBI:36877 [Term] id: CHEBI:30255 name: sulfidocarbonate(.1-) def: "An organic radical anion that has formula CS." [] synonym: "sulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CS(.-)" RELATED [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "[C-]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CS/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSOZVKCVXLMCHJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:59513 name: monodehydroascorbate(1-) alt_id: CHEBI:57796 def: "The conjugate base of monodehydroascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3." [] synonym: "monodehydroascorbate" RELATED [UniProt:] synonym: "monodehydroascorbate anion" RELATED [ChEBI:] synonym: "[(2R)-2-(1,2-dihydroxyethyl)-4-oxido-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "[O]C1=C([O-])C(=O)O[C@@H]1C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/p-1/t2?,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHFJOBMTAJJOTB-DOAHDZERSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16504 is_a: CHEBI:36877 [Term] id: CHEBI:25696 name: organic anion synonym: "organic anions" RELATED [ChEBI:] is_a: CHEBI:25699 is_a: CHEBI:22563 [Term] id: CHEBI:35367 name: thiocarboxylic acid anion synonym: "thiocarboxylic acid anions" RELATED [ChEBI:] synonym: "thiocarboxylates" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:30320 name: thioacetate alt_id: CHEBI:26951 alt_id: CHEBI:15233 def: "A thiocarboxylic acid anion that has formula C2H3OS." [] synonym: "thioacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioacetat" RELATED [ChEBI:] synonym: "ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3OS" RELATED FORMULA [ChEBI:] synonym: "CC([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903387 "Beilstein Registry Number" xref: Gmelin:323277 "Gmelin Registry Number" xref: Beilstein:1848542 "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 oxoanion def: "A negative ion consisting solely of carbon and oxygen atoms, and therefore having the general formula CxOy(n-) for some integers x, y and n." [] synonym: "oxocarbon anion" RELATED [ChEBI:] synonym: "carbon oxoanions" RELATED [ChEBI:] synonym: "carbon oxoanion" EXACT [ChEBI:] synonym: "oxocarbon anions" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:36963 [Term] id: CHEBI:41609 name: carbonate alt_id: CHEBI:29201 alt_id: CHEBI:41605 def: "A carbon oxoanion that has formula CO3." [] synonym: "[CO3](2-)" RELATED [IUPAC:] synonym: "CO3(2-)" RELATED [ChEBI:] synonym: "Karbonat" RELATED [ChEBI:] synonym: "carbonate" EXACT [IUPAC:] synonym: "trioxidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBONATE ION" RELATED [PDBeChem:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3600898 "Beilstein Registry Number" xref: Gmelin:1559 "Gmelin Registry Number" xref: ChemIDplus:3812-32-6 "CAS Registry Number" xref: PDBeChem:CO3 "PDBeChem" is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:17544 [Term] id: CHEBI:46721 name: carbonate salt synonym: "carbonate salts" RELATED [ChEBI:] is_a: CHEBI:23016 relationship: has_part CHEBI:41609 [Term] id: CHEBI:46720 name: carbonate mineral synonym: "carbonate minerals" RELATED [ChEBI:] is_a: CHEBI:46662 is_a: CHEBI:46721 [Term] id: CHEBI:29376 name: trioxidocarbonate(.1-) def: "A carbon oxoanion that has formula CO3." [] synonym: "trioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonate radical" RELATED [ChEBI:] synonym: "CO3(.-)" RELATED [IUPAC:] synonym: "(CO3)(.-)" RELATED [IUPAC:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CHO3/c2-1(3)4/h(H,2,3)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHUXMBYIONRQQX-UHFFFAOYSA-M" RELATED InChIKey [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:40961 alt_id: CHEBI:22863 alt_id: CHEBI:5589 alt_id: CHEBI:13363 def: "A carbon oxoanion that has formula CHO3." [] synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bicarbonate" RELATED [UniProt:] synonym: "HCO3(-)" RELATED [IUPAC:] synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "[CO2(OH)](-)" RELATED [IUPAC:] synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BICARBONATE ION" RELATED [PDBeChem:] synonym: "Hydrogencarbonate" EXACT [KEGG COMPOUND:] synonym: "HCO3-" RELATED [KEGG COMPOUND:] synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bicarbonate" RELATED [KEGG COMPOUND:] synonym: "Acid carbonate" RELATED [KEGG COMPOUND:] synonym: "CHO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3903504 "Beilstein Registry Number" xref: ChemIDplus:71-52-3 "CAS Registry Number" xref: Gmelin:49249 "Gmelin Registry Number" xref: PDBeChem:BCT "PDBeChem" xref: KEGG COMPOUND:C00288 "KEGG COMPOUND" is_a: CHEBI:35604 relationship: is_conjugate_acid_of CHEBI:41609 relationship: is_conjugate_base_of CHEBI:28976 [Term] id: CHEBI:59712 name: squarate def: "The conjugate base of hydrogensquarate, in which both the hydroxy groups in squaric acid have lost their protons." [] synonym: "squarate(2-)" RELATED [ChEBI:] synonym: "squarate dianion" RELATED [ChEBI:] synonym: "3,4-dioxocyclobut-1-ene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c([O-])c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:4231182 "Beilstein Registry Number" is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:59711 [Term] id: CHEBI:38222 name: hydrocarbyl anion is_a: CHEBI:25696 [Term] id: CHEBI:29438 name: methanide def: "A hydrocarbyl anion that has formula CH3." [] synonym: "methanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3(-)" RELATED [IUPAC:] synonym: "lambda(2)-methanuide" RELATED [IUPAC:] synonym: "[CH3](-)" RELATED [ChEBI:] synonym: "trihydridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl anion" RELATED [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "[H][C-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRLWUINFJPLSH-UHFFFAOYSA-N" RELATED InChIKey [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: "methanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2(-)" RELATED [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29438 is_a: CHEBI:33248 [Term] id: CHEBI:29360 name: methanediide def: "A hydrocarbyl anion that has formula CH2." [] synonym: "CH2(2-)" RELATED [IUPAC:] synonym: "dihydridocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "[CH2](2-)" RELATED [ChEBI:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "[H][C--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH2/h1H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZPOWPOFQLSNJO-UHFFFAOYSA-N" RELATED InChIKey [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:55390 name: dicarbide(1-) def: "The monoanion formed by loss of one proton from acetylene (ethyne)." [] synonym: "ethynide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2(-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H" RELATED FORMULA [ChEBI:] synonym: "C#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H/c1-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLRXYTIIKIPJQL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Gmelin:141178 "Gmelin Registry Number" is_a: CHEBI:38222 [Term] id: CHEBI:50335 name: organic nitrogen anion synonym: "organic nitrogen anions" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:35352 [Term] id: CHEBI:33127 name: sulfadiazinate def: "An organic nitrogen anion that has formula C10H9N4O2S." [] synonym: "[(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N4O2S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=SEJJCMKIFGUACV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:4148387 "Beilstein Registry Number" xref: Gmelin:332468 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:9328 is_a: CHEBI:50335 [Term] id: CHEBI:9142 name: silver(1+) sulfadiazinate def: "A sulfonamidate that has formula C10H9N4O2S.Ag." [] synonym: "Flamazine" RELATED [ChemIDplus:] synonym: "Silvadene" RELATED [ChemIDplus:] synonym: "Sulfadiazine silver salt" RELATED [KEGG COMPOUND:] synonym: "silver sulphadiazine" RELATED [ChemIDplus:] synonym: "silver sulfadiazinate" RELATED [ChEBI:] synonym: "Silver sulfadiazine" RELATED [KEGG COMPOUND:] synonym: "silver(1+) [(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N4O2S.Ag" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H9AgN4O2S" RELATED FORMULA [ChEBI:] synonym: "[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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:] synonym: "InChIKey=UEJSSZHHYBHCEL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22199-08-2 "CAS Registry Number" xref: Beilstein:924042 "Beilstein Registry Number" xref: Gmelin:288660 "Gmelin Registry Number" xref: KEGG COMPOUND:C07260 "KEGG COMPOUND" xref: KEGG COMPOUND:22199-08-2 "CAS Registry Number" is_a: CHEBI:33968 is_a: CHEBI:38116 relationship: has_part CHEBI:33127 is_a: CHEBI:39447 [Term] id: CHEBI:49199 name: rabeprazole(1-) def: "An organic nitrogen anion that has formula C18H20N3O3S." [] 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=1S/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:] synonym: "InChIKey=KNWNQAWYVGYXNR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:8768 is_a: CHEBI:50335 [Term] id: CHEBI:33173 name: benzimidazolide def: "An organic nitrogen anion that has formula C7H5N2." [] synonym: "bim" RELATED [IUPAC:] synonym: "benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "bzim" RELATED [IUPAC:] synonym: "C7H5N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2[n-]cnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLTWGRFNJPLFDA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3904522 "Beilstein Registry Number" xref: Gmelin:326519 "Gmelin Registry Number" is_a: CHEBI:50335 relationship: is_conjugate_base_of CHEBI:41275 [Term] id: CHEBI:53787 name: chloro(p-tolylsulfonyl)azanide def: "An organic nitrogen anion that has formula C7H7ClNO2S." [] synonym: "chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "chloramine T anion" RELATED [ChEBI:] synonym: "chloramine-T anion" RELATED [ChEBI:] synonym: "C7H7ClNO2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)[N-]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVUJJZCNKLABMP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:3591308 "Beilstein Registry Number" is_a: CHEBI:50335 relationship: is_conjugate_base_of CHEBI:53782 [Term] id: CHEBI:59778 name: 8-chlorotheophylline(1-) synonym: "Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10,13)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBLOJVMYLSLJSB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50335 relationship: is_conjugate_base_of CHEBI:59771 [Term] id: CHEBI:46818 name: urate anion is_a: CHEBI:25696 [Term] id: CHEBI:30848 name: urate(1-) alt_id: CHEBI:15290 synonym: "uric acid monoanion" RELATED [ChEBI:] synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione, ion(1-)" RELATED [ChemIDplus:] synonym: "uric acid, ion(1-)" RELATED [ChemIDplus:] synonym: "urate" RELATED [UniProt:] 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 def: "An urate(1-) that has formula C5H3N4O3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=JBAXIWFWDDYCFY-UHFFFAOYSA-N" RELATED InChIKey [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 def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:7814420 "Beilstein Registry Number" xref: Gmelin:1484534 "Gmelin 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 def: "An urate(1-) that has formula C5H3N4O3." [] 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=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [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 def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-M" RELATED InChIKey [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:59562 name: 5-hydroxyisouric acid anion def: "The conjugate base of 5-hydroxyisouric acid." [] synonym: "5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-ol anion" RELATED [ChEBI:] synonym: "5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxyisourate" RELATED [ChEBI:] synonym: "C5H3N4O4" RELATED FORMULA [ChEBI:] synonym: "OC12NC([O-])=NC1=NC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTQYPAVLAYVKTK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:19260710 "PubMed citation" xref: Beilstein:7818573 "Beilstein Registry Number" is_a: CHEBI:30848 relationship: is_conjugate_base_of CHEBI:18072 is_a: CHEBI:25810 [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 def: "An urate(2-) that has formula C5H2N4O3." [] synonym: "6-oxo-6,7-dihydro-1H-purine-2,8-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-L" RELATED InChIKey [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 def: "An urate(2-) that has formula C5H2N4O3." [] 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=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:27216 relationship: is_tautomer_of CHEBI:46825 relationship: is_conjugate_base_of CHEBI:46820 [Term] id: CHEBI:50393 name: warfarin(1-) def: "An organic anion that has formula C19H15O4." [] synonym: "2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJVWKTKQMONHTI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:10033 [Term] id: CHEBI:50525 name: phenolate anion def: "An organic anion arising from deprotonation of the OH function of a phenol compound." [] synonym: "phenolate anions" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:50524 name: catecholate(1-) def: "A phenolate anion that has formula C6H5O2." [] synonym: "pyrocatechol monoanion" RELATED [ChEBI:] synonym: "2-hydroxyphenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Gmelin:142204 "Gmelin Registry Number" xref: Beilstein:3904355 "Beilstein Registry Number" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:18135 relationship: is_conjugate_acid_of CHEBI:32402 [Term] id: CHEBI:32402 name: catecholate(2-) def: "A phenolate anion that has formula C6H4O2." [] synonym: "catecholate" RELATED [IUPAC:] synonym: "cat" RELATED [IUPAC:] synonym: "benzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] synonym: "[O-]c1ccccc1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3904566 "Beilstein Registry Number" xref: Gmelin:325876 "Gmelin Registry Number" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:50524 [Term] id: CHEBI:50526 name: phenolate def: "Salts of phenols" [] synonym: "Phenoxy ion" RELATED [ChemIDplus:] synonym: "phenoxide anion" RELATED [NIST Chemistry WebBook:] synonym: "phenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenol ion" RELATED [ChemIDplus:] synonym: "C6H5O" RELATED FORMULA [ChEBI:] synonym: "[O-]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3229-70-7 "CAS Registry Number" xref: Gmelin:2793 "Gmelin Registry Number" xref: Beilstein:3587965 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3229-70-7 "CAS Registry Number" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:15882 [Term] id: CHEBI:52476 name: sodium phenolate def: "A phenolate that has formula C6H5NaO." [] synonym: "Sodium carbolate" RELATED [ChemIDplus:] synonym: "Sodium phenate" RELATED [ChemIDplus:] synonym: "Sodium phenoxide" RELATED [ChemIDplus:] synonym: "sodium phenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NaO" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NESLWCLHZZISNB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:139-02-6 "CAS Registry Number" xref: Beilstein:3597300 "Beilstein Registry Number" xref: ChemIDplus:139-02-6 "CAS Registry Number" xref: KEGG DRUG:D05455 "KEGG DRUG" is_a: CHEBI:50526 relationship: has_role CHEBI:48219 [Term] id: CHEBI:57703 name: 2-nitrophenolate def: "The conjugate base of 2-nitrophenol; major apecies at pH 7.3." [] synonym: "2-nitrophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUPABOKLQSFBK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3542179 "Beilstein Registry Number" xref: Gmelin:327584 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16260 is_a: CHEBI:50525 [Term] id: CHEBI:57730 name: 2-hydroxy-4-nitrophenolate def: "The conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; major product at pH 7.3." [] synonym: "2-hydroxy-4-nitrobenzen-1-olate" RELATED [ChEBI:] synonym: "4-nitrocatechol-1-ate" RELATED [ChEBI:] synonym: "2-hydroxy-4-nitrophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(ccc1[O-])[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:16318 [Term] id: CHEBI:57917 name: 4-nitrophenolate def: "Conjugate base of 4-nitrophenol; major species at pH 7.3." [] synonym: "4-nitrophenolate(1-)" RELATED [ChEBI:] synonym: "p-nitrophenolate ion" RELATED [ChEBI:] synonym: "p-nitrophenolate" RELATED [ChEBI:] synonym: "4-nitrophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrobenzen-1-olate" RELATED [ChEBI:] synonym: "4-nitrophenolate anion" RELATED [ChEBI:] synonym: "p-nitrophenolate anion" RELATED [ChEBI:] synonym: "p-nitrophenolate(1-)" RELATED [ChEBI:] synonym: "C6H4NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3589511 "Beilstein Registry Number" xref: Gmelin:3310 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16836 is_a: CHEBI:50525 [Term] id: CHEBI:57994 name: 2,3,5,6-tetrachlorobenzene-1,4-bis(olate) def: "Dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3." [] synonym: "tetrachlorohydroquinone(2-)" RELATED [ChEBI:] synonym: "p-chloranil-bis(olate)" RELATED [ChEBI:] synonym: "p-chloranil-diolate" RELATED [ChEBI:] synonym: "2,3,5,6-tetrachlorobenzene-1,4-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-chloranil dianion" RELATED [ChEBI:] synonym: "C6Cl4O2" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=STOSPPMGXZPHKP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: Reaxys:3908625 "Reaxys Registry Number" relationship: is_conjugate_base_of CHEBI:17042 is_a: CHEBI:50525 [Term] id: CHEBI:58046 name: 3,5-dibromo-4-oxidobenzonitrile(1-) def: "The conjugate base of 3,5-dibromo-4-hydroxybenzonitrile; major species at pH 7.3." [] synonym: "3,5-dibromo-4-oxidobenzonitrile anion" RELATED [ChEBI:] synonym: "3,5-dibromo-4-oxidobenzonitrile" RELATED [ChEBI:] synonym: "2,6-dibromo-4-cyanophenolate anion" RELATED [ChEBI:] synonym: "2,6-dibromo-4-cyanobenzen-1-olate" RELATED [ChEBI:] synonym: "2,6-dibromo-4-cyanophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H2Br2NO" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(Br)cc(cc1Br)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPMXNNIRAGDFEH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17192 is_a: CHEBI:50525 [Term] id: CHEBI:58217 name: pentachlorophenolate def: "A phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3." [] synonym: "2,3,4,5,6-pentachlorobenzen-1-olate" RELATED [ChEBI:] synonym: "pentachlorophenolate(1-)" RELATED [ChEBI:] synonym: "pentachlorophenolate" EXACT [ChEBI:] synonym: "pentachlorophenolate anion" RELATED [ChEBI:] synonym: "C6Cl5O" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Reaxys:3613001 "Reaxys Registry Number" xref: CiteXplore:8680829 "PubMed citation" relationship: is_conjugate_base_of CHEBI:17642 is_a: CHEBI:50525 [Term] id: CHEBI:38150 name: enterobactin(6-) def: "A phenolate anion that has formula C30H21N3O15." [] synonym: "ent(6-)" RELATED [ChEBI:] 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: "C30H21N3O15" RELATED FORMULA [ChEBI:] synonym: "[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=SERBHKJMVBATSJ-BZSNNMDCSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:2491631 "Gmelin Registry Number" relationship: has_role CHEBI:26672 relationship: is_conjugate_base_of CHEBI:28855 is_a: CHEBI:50525 [Term] id: CHEBI:28199 name: ferrienterobactin(3-) alt_id: CHEBI:4993 alt_id: CHEBI:21133 def: "An iron coordination entity that has formula C30H21FeN3O15." [] 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)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)N2)c7O5)(Oc2cccc(C(=O)N3)c2O6)Oc14" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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" RELATED InChI [ChEBI:] synonym: "InChIKey=NGILTSZTOFYVBF-UVJOBNTFSA-H" RELATED InChIKey [ChEBI:] xref: Gmelin:885856 "Gmelin Registry Number" xref: KEGG COMPOUND:C06230 "KEGG COMPOUND" xref: Gmelin:2494246 "Gmelin Registry Number" is_a: CHEBI:33892 relationship: has_part CHEBI:38150 relationship: is_conjugate_base_of CHEBI:38151 [Term] id: CHEBI:61323 name: pratensein(1-) def: "A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein." [] synonym: "3'-hydroxybiochanin A(1-)" RELATED [ChEBI:] synonym: "3',5,7-trihydroxy-4'-methoxyisoflavone(1-)" RELATED [ChEBI:] synonym: "pratensein" RELATED [UniProt:] synonym: "5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-hydroxy-biochanin A(1-)" RELATED [ChEBI:] synonym: "3',5-dihydroxy-4'-methoxyisoflavone-7-olate" RELATED [ChEBI:] synonym: "5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-on-7-olate" RELATED [ChEBI:] synonym: "C16H11O6" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIOBTBNRZPWJW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:CPD-3622 "MetaCyc" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:8359 [Term] id: CHEBI:61339 name: 5-hydroxypseudobaptigenin(1-) def: "A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin." [] synonym: "3-(1,3-benzodioxol-5-yl)-5-hydroxy-4H-1-benzopyran-4-on-7-olate" RELATED [ChEBI:] synonym: "5-hydroxypseudobaptigenin" RELATED [UniProt:] synonym: "5-hydroxy-3',4'-(methylenedioxy)isoflavone-7-olate" RELATED [ChEBI:] synonym: "5-hydroxypseudobaptigenin anion" RELATED [ChEBI:] synonym: "3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H9O6" RELATED FORMULA [ChEBI:] synonym: "Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNFXYMBRFDJYCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: ChEBI:CPD-12508 "MetaCyc" is_a: CHEBI:50525 relationship: is_conjugate_base_of CHEBI:61312 [Term] id: CHEBI:59815 name: 2,3,5,6-tetrachlorophenolate def: "A phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function." [] synonym: "2,3,5,6-tetrachlorophenolate anion" RELATED [ChEBI:] synonym: "2,3,5,6-tetrachlorophenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6HCl4O" RELATED FORMULA [ChEBI:] synonym: "[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KEWNKZNZRIAIAK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3956199 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:52048 is_a: CHEBI:50525 [Term] id: CHEBI:50539 name: thiolate anion alt_id: CHEBI:58617 synonym: "thiolate anion" EXACT [ChEBI:] synonym: "thiolates" RELATED [ChEBI:] synonym: "thiolate anions" RELATED [ChEBI:] synonym: "thiolate" RELATED [ChEBI:] synonym: "[S-][*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:32671 name: iminodimethanethiolate def: "A thiolate anion that has formula C2H5NS2." [] synonym: "DTN" RELATED [COMe:] synonym: "iminodimethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)S-CH2-NH-CH2-S(-)" RELATED [ChEBI:] synonym: "C2H5NS2" RELATED FORMULA [ChEBI:] synonym: "[S-]CNC[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYHHBYNPBMDEF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: COMe:MOL000152 "COMe" is_a: CHEBI:50539 [Term] id: CHEBI:61485 name: thiopental(1-) def: "A thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation." [] synonym: "5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentothiobarbital(1-)" RELATED [ChEBI:] synonym: "thiopentone(1-)" RELATED [ChEBI:] synonym: "thiopentobarbitone(1-)" RELATED [ChEBI:] synonym: "C11H17N2O2S" RELATED FORMULA [ChEBI:] synonym: "CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C11H18N2O2S/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)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:50539 relationship: is_conjugate_base_of CHEBI:102166 [Term] id: CHEBI:50634 name: acetazolamide(1-) def: "An organic anion that has formula C4H5N4O3S2." [] synonym: "[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N4O3S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H3,5,6,7,9,10,11)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPCFSEIOYQJRDN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:27690 [Term] id: CHEBI:50647 name: alendronate(1-) def: "An organic anion that has formula C4H12NO7P2." [] synonym: "hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12NO7P2" RELATED FORMULA [ChEBI:] synonym: "NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:2567 [Term] id: CHEBI:52090 name: methoxide def: "An ion of formula CH3O(-)." [] synonym: "methoxide ion" RELATED [ChEBI:] synonym: "CH3O" RELATED FORMULA [ChEBI:] synonym: "C[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/CH3O/c1-2/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBTOZLQBSIZIKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:17790 [Term] id: CHEBI:52092 name: ethoxide def: "An organic anion that has formula C2H5O." [] synonym: "ethoxy anion" RELATED [ChEBI:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] synonym: "CC[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHFAWKCIHAUFRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:] xref: Beilstein:1839415 "Beilstein Registry Number" is_a: CHEBI:25696 relationship: is_conjugate_base_of CHEBI:16236 [Term] id: CHEBI:52844 name: ethyl eosin anion def: "The anionic form of ethyl eosin." [] synonym: "2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H11Br4O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQLYYENAJNILOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3575811 "Beilstein Registry Number" is_a: CHEBI:37141 relationship: has_role CHEBI:51217 is_a: CHEBI:25696 [Term] id: CHEBI:52911 name: sodium green(4-) def: "The tetracation of sodium green, a fluorescent dye." [] synonym: "sodium green tetraanion" RELATED [ChEBI:] synonym: "3,3'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[(2,5-dimethoxy-4,1-phenylene)carbamoyl]}bis[6-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium green anion" RELATED [ChEBI:] synonym: "C68H52Cl4N4O19" RELATED FORMULA [ChEBI:] synonym: "COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C68H56Cl4N4O19/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VTVJOXUQMSDIAV-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 relationship: has_role CHEBI:51217 [Term] id: CHEBI:52958 name: calcium green 1(6-) def: "A cationic xanthene dye-based amide comjugate." [] synonym: "calcium green 1 cation" RELATED [ChEBI:] synonym: "[{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium green 1 hexacation" RELATED [ChEBI:] synonym: "C43H27Cl2N3O16" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C43H33Cl2N3O16/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-6" RELATED InChI [ChEBI:] synonym: "InChIKey=YSQJDHCDTNBIHZ-UHFFFAOYSA-H" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 is_a: CHEBI:31624 relationship: has_role CHEBI:51217 is_a: CHEBI:25696 [Term] id: CHEBI:58941 name: cyclic tetrapyrrole anion def: "An organic anion arising from deprotonation of a cyclic tetrapyrrole compound." [] synonym: "cyclic tetrapyrrole anions" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:58416 name: chlorophyll a(1-) def: "A carbanion arising from deprotonation at the 21-position of chlorophyll a." [] synonym: "C55H71MgN4O5" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:18230 is_a: CHEBI:58941 [Term] id: CHEBI:58632 name: 2,4-divinyl protochlorophyllide a(2-) def: "Dianion of 2,4-divinyl protochlorophyllide a." [] synonym: "C35H28MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C-]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(CCC([O-])=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H31N4O5.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;/h8-9,12-14H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=JUNIUPXPPBQKSQ-UAVVDGTISA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:30619 [Term] id: CHEBI:57306 name: protoporphyrin(2-) def: "Dicarboxylate anion of protoporphyrin." [] synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32N4O4" RELATED FORMULA [ChEBI:] 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=1S/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)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-" RELATED InChI [ChEBI:] synonym: "InChIKey=KSFOVUSSGSKXFI-UJJXFSCMSA-L" RELATED InChIKey [ChEBI:] xref: Beilstein:3897489 "Beilstein Registry Number" xref: Beilstein:9313467 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15430 is_a: CHEBI:58941 [Term] id: CHEBI:57307 name: protoporphyrinogen(2-) def: "Dicarboxylate anion of protoporphyrinogen." [] synonym: "3,3'-(8,13-diethynyl-3,7,12,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-diyl)dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H38N4O4" RELATED FORMULA [ChEBI:] 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=1S/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)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHSGPDMIQQYNAX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:15435 [Term] id: CHEBI:57308 name: uroporphyrinogen III(8-) def: "Octacarboxylate anion of uroporphyrinogen III." [] synonym: "3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H36N4O16" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=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=1S/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)/p-8" RELATED InChI [ChEBI:] synonym: "InChIKey=HUHWZXWWOFSFKF-UHFFFAOYSA-F" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:15437 [Term] id: CHEBI:57309 name: coproporphyrinogen III(4-) def: "Tetracarboxylate anion of coproporphyrinogen III." [] synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H40N4O8" RELATED FORMULA [ChEBI:] 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=1S/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)/p-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:15439 [Term] id: CHEBI:58686 name: chlorophyllide b(2-) def: "Dianion of chlorophyllide b." [] synonym: "chlorophyllide b dianion" RELATED [ChEBI:] synonym: "C35H30MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C=O)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H33N4O6.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;/h7,11-14,16,20H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSVKRUWOLPKKOO-XXRBRTKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38209 is_a: CHEBI:58941 [Term] id: CHEBI:58687 name: pheophorbide a(2-) def: "Dianion of pheophorbide a." [] synonym: "3-[(3S,4S)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-21-id-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H34N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35N4O5/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/h8,12-14,17,21,36,39H,1,9-11H2,2-7H3,(H,40,41)/q-1/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXWYEAZHZLZDGM-ZVEVZSNKSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:38257 is_a: CHEBI:58941 [Term] id: CHEBI:58688 name: divinyl chlorophyllide a(2-) synonym: "COC(=O)[C-]1C(=O)c2c(C)c3\\C=C4/N=C(C=c5c(C=C)c(C)c6=CC7=N\\C([C@@H](CCC([O-])=O)[C@@H]7C)=C1/c2n3[Mg]n56)C(C)=C/4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H33N4O5.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;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNSKJTNUDHVNJT-PVMVIUQGSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:38259 [Term] id: CHEBI:58741 name: 7(1)-hydroxychlorophyllide a(2-) def: "Dianion of 7(1)-hydroxychlorophyllide a." [] synonym: "C35H32MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CO)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35N4O6.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;/h7,11-13,16,20,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLCXPQHXALJFPR-XXRBRTKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48396 is_a: CHEBI:58941 [Term] id: CHEBI:58742 name: pyropheophorbide a anion def: "Conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function." [] synonym: "3-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbin-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H33N4O3" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEGUQQKIFBYXLG-CDIXLCFRSA-M" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48398 is_a: CHEBI:58941 [Term] id: CHEBI:58743 name: 13(2)-carboxypyropheophorbide a(2-) def: "Dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions." [] synonym: "(3S,4S,21R)-3-(2-carboxylatoethyl)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSGTVFFMFUJNOZ-NFFVJZDFSA-L" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48399 is_a: CHEBI:58941 [Term] id: CHEBI:58894 name: cob(II)yrinate(6-) def: "Hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups." [] synonym: "cob(II)yrinate hexaanion" RELATED [ChEBI:] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato}cobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H52CoN4O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRAQEEAQQLYOBK-OKJGWHJPSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52499 is_a: CHEBI:58941 [Term] id: CHEBI:60049 name: cobalt-sirohydrochlorin(6-) def: "Hexaanion of cobalt-sirohydrochlorin having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "cobalt-sirohydrochlorin hexaanion" RELATED [ChEBI:] synonym: "cobalt-sirohydrochlorin" RELATED [UniProt:] 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-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobalt(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H36CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)C(CCC([O-])=O)=C3CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C42H46N4O16.Co/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;+4/p-10/t23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDAZHPPNZOKNBE-QIISWYHFSA-D" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52491 is_a: CHEBI:58941 [Term] id: CHEBI:60052 name: siroheme(6-) def: "Hexaanion of siroheme having anionic carboxy groups and two of the pyrrole nitrogens protonated; major species at pH 7.3." [] synonym: "siroheme hexaanion" RELATED [ChEBI:] 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(10-)]ferrate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "siroheme" RELATED [UniProt:] synonym: "C42H36FeN4O16" RELATED FORMULA [ChEBI:] 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=1S/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;+4/p-10/t23-,24-,41+,42+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFCNYIFGYJMWBE-QIISWYHFSA-D" RELATED InChIKey [ChEBI:] is_a: CHEBI:30413 relationship: is_conjugate_base_of CHEBI:28599 is_a: CHEBI:58941 [Term] id: CHEBI:58351 name: sirohydrochlorin(8-) def: "An octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3." [] synonym: "sirohydrochlorin octaanion" RELATED [ChEBI:] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H38N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/h13-16,23-24,44-45H,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)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIZRXMMFRBUML-AHGFGAHVSA-F" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18023 is_a: CHEBI:58941 [Term] id: CHEBI:57942 name: chlorophyllide a(2-) def: "Dianion of chlorophyllide a arising from removal of the acidic protons from the carboxy group and the position between the two carbonyls on the tetrapyrrole ring system; major species at pH 7.3." [] synonym: "chlorophyllide a dianion" RELATED [ChEBI:] synonym: "C35H32MgN4O5" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C35H35N4O5.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;/h8,12-14,17,21H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZOAGQOHKWGYKF-PVMVIUQGSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16900 is_a: CHEBI:58941 [Term] id: CHEBI:61717 name: ferroheme c(2-) def: "The cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3." [] synonym: "heme c" RELATED [UniProt:] synonym: "{3,3'-[3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)porphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2-)" RELATED [ChEBI:] synonym: "C34H34FeN4O4S2" RELATED FORMULA [ChEBI:] synonym: "CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC([O-])=O)c3=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-4/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XSWPXBWSKQRBRZ-IDTMDVKXSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:60562 [Term] id: CHEBI:60530 name: ferroheme o(2-) alt_id: CHEBI:61719 def: "The cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3." [] synonym: "ferroheme o" RELATED [UniProt:] synonym: "[3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H56FeN4O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPASSVCDRERW-ARQJTVBPSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:36301 [Term] id: CHEBI:61720 name: bacteriochlorophyll a(1-) def: "The cyclic tetrapyrrole anion that is bacteriochlorophyll a protonated to pH 7.3." [] synonym: "[methyl (3S,4S,13R,14R)-9-acetyl-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)-13,14-dihydrophorbine-21-carboxylatato(3-)-kappa4N(23),N(24),N(25),N(26)]magnesate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bacteriochlorophyll a" RELATED [UniProt:] synonym: "C55H73MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C55H74N4O6.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;/h25,27-32,34-35,39-40H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOSUYSWYVJFCJO-VMLNTYRVSA-M" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 relationship: is_conjugate_base_of CHEBI:30033 [Term] id: CHEBI:61715 name: ferroheme a(2-) def: "The porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3." [] synonym: "heme a" RELATED [UniProt:] synonym: "[3,3'-{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-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]ferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H54FeN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGGYGTCPXNDTRV-ONCSLILDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36163 is_a: CHEBI:58941 [Term] id: CHEBI:58945 name: organophosphate oxoanion def: "An organic phosphoric acid derivative in which one or more oxygen atoms of the phosphate group(s) has been deprotonated." [] synonym: "organophosphate oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:26079 [Term] id: CHEBI:58946 name: acyl-CoA oxoanion def: "Any acyl coenzyme A thioester in which one or more of the phosphate and/or diphosphate groups has been deprotonated." [] synonym: "acyl-CoA oxoanions" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:58342 name: acyl-CoA(4-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any acyl-CoA; major species at pH 7.3." [] synonym: "C22H31N7O17P3SR" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17984 is_a: CHEBI:58946 [Term] id: CHEBI:61430 name: decanoyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA; major species at pH 7.3." [] synonym: "decanoyl-CoA" RELATED [UniProt:] synonym: "decanoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "decanoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "decanoyl-coenzyme A(4-)" RELATED [SUBMITTER:] synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNKJPHSEFDPYDB-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-10267 "MetaCyc" is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:28493 [Term] id: CHEBI:58583 name: 4-acetamidobutanoyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H41N8O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEKGDRAHBCQADD-HDRQGHTBSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28684 is_a: CHEBI:58342 [Term] id: CHEBI:58543 name: cis-dodec-3-enoyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H52N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEMIVMKTVGRFTD-REDSNERGSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27989 is_a: CHEBI:58342 [Term] id: CHEBI:58574 name: 4-hydroxybutyryl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-hydroxybutyryl-CoA; major species at pH 7.3." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAMBWCGEVIAQBF-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:28522 is_a: CHEBI:58342 [Term] id: CHEBI:57375 name: lauroyl-CoA(4-) def: "Tetraanion of lauroyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H54N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMCXGHLSVALICC-GMHMEAMDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15521 is_a: CHEBI:58342 [Term] id: CHEBI:57374 name: cyclohexa-1,5-diene-1-carbonyl-CoA(4-) def: "Tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHXBZDHPKCDGKN-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15520 is_a: CHEBI:58342 [Term] id: CHEBI:57373 name: choloyl-CoA(4-) def: "Tetraanion of choloyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H70N7O20P3S" 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)n1cnc2c(N)ncnc12)[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=1S/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)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKWNOTQHFKYUNU-JGCIYWTLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15519 is_a: CHEBI:58342 [Term] id: CHEBI:57372 name: caffeoyl-CoA(4-) def: "Tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "caffeoyl-CoA" RELATED [UniProt:] synonym: "C30H38N7O19P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHRGJMIMHCLHRG-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15518 is_a: CHEBI:58342 [Term] id: CHEBI:58752 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H76N7O19P3S" 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)n1cnc2c(N)ncnc12)[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=1S/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)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYLHTNKEWSLBA-NOMRFMDASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:48474 is_a: CHEBI:58342 [Term] id: CHEBI:58785 name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-) def: "Tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t15?,16-,19?,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZYRZXMIVBMRTC-JKRHTJORSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49178 is_a: CHEBI:58342 [Term] id: CHEBI:58784 name: 2-hydroxy-3-methylhexadecanoyl-CoA(4-) def: "Tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H64N7O18P3S" 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t25?,26-,29?,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOYKDOHWNYIPQD-MYAUCQMWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49174 is_a: CHEBI:58342 [Term] id: CHEBI:57369 name: benzoyl-CoA(4-) def: "Tetraanion of benzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVJTUNLALKRNO-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15515 is_a: CHEBI:58342 [Term] id: CHEBI:57368 name: arachidonoyl-CoA(4-) def: "Tetraanion of arachidonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H62N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDEPVTUUCBFJIW-YQVDHACTSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15514 is_a: CHEBI:58342 [Term] id: CHEBI:57367 name: acryloyl-CoA(4-) def: "Tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H34N7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POODSGUMUCVRTR-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15513 is_a: CHEBI:58342 [Term] id: CHEBI:57363 name: gamma-linolenoyl-CoA(4-) def: "Tetraanion of gamma-linolenoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H60N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZQYPTBYQYZGRU-FHDVEODPSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15508 is_a: CHEBI:58342 [Term] id: CHEBI:57361 name: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-) def: "Tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCJUEJWJADAGR-CRVKRRNDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15505 is_a: CHEBI:58342 [Term] id: CHEBI:57357 name: 5-hydroxypentanoyl-CoA(4-) def: "Tetraanion of 5-hydroxypentanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMSWDUXCNHIVFP-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15501 is_a: CHEBI:58342 [Term] id: CHEBI:57356 name: 4-hydroxybenzoyl-CoA(4-) def: "Tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTVXPVBFJBTNIJ-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15500 is_a: CHEBI:58342 [Term] id: CHEBI:57355 name: 4-coumaroyl-CoA(4-) def: "Tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "4-coumaroyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H38N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMZOKBALNZWDKI-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15499 is_a: CHEBI:58342 [Term] id: CHEBI:57354 name: 4-chlorobenzoyl-CoA(4-) def: "Tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H35ClN7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEPSOKCZMQPCBI-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15498 is_a: CHEBI:58342 [Term] id: CHEBI:57351 name: 4,8,12-trimethyltridecanoyl-CoA(4-) def: "Tetraanion of 4,8,12-trimethyltridecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H62N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYUOZFCHODHLHG-LEJRVOBCSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15495 is_a: CHEBI:58342 [Term] id: CHEBI:57349 name: 3-oxopalmitoyl-CoA(4-) 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMPLXPCRJOSHL-BBECNAHFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15491 is_a: CHEBI:58342 [Term] id: CHEBI:57345 name: 3-isovaleryl-CoA(4-) def: "Tetraanion of 3-isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYVZIWWBJMYRCD-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15487 is_a: CHEBI:58342 [Term] id: CHEBI:57344 name: 3-methylbut-2-enoyl-CoA(4-) def: "Tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXIPALATIYNHJN-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15486 is_a: CHEBI:58342 [Term] id: CHEBI:57342 name: 3-hydroxybenzoyl-CoA(4-) def: "Tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTBCMZVWWNFUFR-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15484 is_a: CHEBI:58342 [Term] id: CHEBI:57340 name: 3-hydroxy-2-methylpropanoyl-CoA(4-) def: "Tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWEOGFZEFHPUAM-MIZDRFBCSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15481 is_a: CHEBI:58342 [Term] id: CHEBI:57338 name: isobutyryl-CoA(4-) def: "Tetraanion of isobutyryl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t14-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEWHYWSPVRZHCT-NDZSKPAWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15479 is_a: CHEBI:58342 [Term] id: CHEBI:57336 name: 2-methylbutanoyl-CoA(4-) def: "Tetraanion of 2-methylbutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYNVNYDEQMMNMZ-XGXNYEOVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15477 is_a: CHEBI:58342 [Term] id: CHEBI:57335 name: 2-methylacetoacetyl-CoA(4-) def: "Tetraanion of 2-methylacetoacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHNODHRSCRALBF-NQNBQJKNSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15476 is_a: CHEBI:58342 [Term] id: CHEBI:57334 name: 2-hydroxyphytanoyl-CoA(4-) def: "Tetraanion of 2-hydroxyphytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H70N7O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNVFJMYPVBOLKV-YLNUKALLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15475 is_a: CHEBI:58342 [Term] id: CHEBI:57333 name: 2-furoyl-CoA(4-) def: "Tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIKOXWXMCPEVLL-DJVIHCHSSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15474 is_a: CHEBI:58342 [Term] id: CHEBI:57332 name: crotonoyl-CoA(4-) def: "Tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "(E)-but-2-enoyl-CoA(4-)" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b5-4+/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-PAXLJYGASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15473 is_a: CHEBI:58342 [Term] id: CHEBI:57331 name: anthranilyl-CoA(4-) synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLURBJBQJZCJHJ-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15472 is_a: CHEBI:58342 [Term] id: CHEBI:57330 name: trans-dodec-2-enoyl-CoA(4-) def: "Tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H52N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRFYVBULXZMEDE-DEEZISNZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15471 is_a: CHEBI:58342 [Term] id: CHEBI:57329 name: 2,4-dichlorobenzoyl-CoA(4-) def: "Tetraanion of 2,4-dichlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H34Cl2N7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBVYUVNTXZVQRL-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15470 is_a: CHEBI:58342 [Term] id: CHEBI:57325 name: (E,E)-piperonyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H40N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEVZCNXLEOONCV-TZKXQVKESA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15464 is_a: CHEBI:58342 [Term] id: CHEBI:58677 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H76N7O20P3S" 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)n1cnc2c(N)ncnc12)[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=1S/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)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-FJWDCHQMSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:37642 is_a: CHEBI:58342 [Term] id: CHEBI:58669 name: but-2-enoyl-CoA(4-) def: "Tetraanion of but-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "but-2-enoyl-CoA" RELATED [UniProt:] synonym: "C25H36N7O17P3S" 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:36926 is_a: CHEBI:58342 [Term] id: CHEBI:57323 name: cis-tetradec-11-enoyl-CoA(4-) def: "Tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-UQEDNJKXSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15461 is_a: CHEBI:58342 [Term] id: CHEBI:57316 name: (S)-3-hydroxybutanoyl-CoA(4-) def: "Tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-VKBDFPRVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15453 is_a: CHEBI:58342 [Term] id: CHEBI:57315 name: (R)-3-hydroxybutanoyl-CoA(4-) def: "Tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-WZZMXTMRSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15452 is_a: CHEBI:58342 [Term] id: CHEBI:57312 name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-) def: "Tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEKYNTFSOBAABV-LQUDNSJZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15449 is_a: CHEBI:58342 [Term] id: CHEBI:57311 name: (1-hydroxycyclohexyl)acetyl-CoA(4-) def: "Tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H44N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWNCFVRYBIYOCK-SVHODSNWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15448 is_a: CHEBI:58342 [Term] id: CHEBI:57291 name: 3-oxopristanoyl-CoA(4-) def: "Tetraanion of 3-oxopristanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H66N7O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQFYRDGBRBDQQG-SVFBWJQPSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15371 is_a: CHEBI:58342 [Term] id: CHEBI:57288 name: acetyl-CoA(4-) def: "Tetraanion of acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-J" RELATED InChIKey [ChEBI:] xref: Beilstein:8468140 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:15351 is_a: CHEBI:58342 [Term] id: CHEBI:57286 name: acetoacetyl-CoA(4-) def: "Tetraanion of acetoacetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFDKHTZOUZBOS-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15345 is_a: CHEBI:58342 [Term] id: CHEBI:57276 name: feruloyl-CoA(4-) def: "Tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "feruloyl-CoA" RELATED [UniProt:] synonym: "C31H40N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(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)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXZVJQQDAJGSO-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:14261 is_a: CHEBI:58342 [Term] id: CHEBI:57271 name: indol-3-ylacetyl-CoA(4-) def: "Tetraanion of indol-3-ylacetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H39N8O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXOGUAPLOCTRFO-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:12755 is_a: CHEBI:58342 [Term] id: CHEBI:57254 name: (R)-phenyllactoyl-CoA(4-) def: "Tetraanion of (R)-phenyllactoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H40N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKMUDVUPQINOSF-NHZRKUKBSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11010 is_a: CHEBI:58342 [Term] id: CHEBI:58630 name: N-methylanthraniloyl-CoA(4-) def: "Tetraanion of N-methylanthraniloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H39N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CNc1ccccc1C(=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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t18-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCZFHXLKCLDQL-SXQYHYLKSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:30305 is_a: CHEBI:58342 [Term] id: CHEBI:57252 name: (E)-cinnamoyl-CoA(4-) def: "Tetraanion of (E)-cinnamoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H38N7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-KZKUDURGSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:10956 is_a: CHEBI:58342 [Term] id: CHEBI:57396 name: vinylacetyl-CoA(4-) def: "Tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UATIGEHITDTAGF-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15543 is_a: CHEBI:58342 [Term] id: CHEBI:57395 name: thiophene-2-carbonyl-CoA(4-) def: "Tetraanion of thiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34N7O17P3S2" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APTYNAZODMUFPO-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15542 is_a: CHEBI:58342 [Term] id: CHEBI:57394 name: stearoyl-CoA(4-) def: "Tetraanion of stearoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H66N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIARJEKBADXQJG-LFZQUHGESA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15541 is_a: CHEBI:58342 [Term] id: CHEBI:57393 name: sinapoyl-CoA(4-) def: "Tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42N7O20P3S" RELATED FORMULA [ChEBI:] 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)n2cnc3c(N)ncnc23)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBFUWESMWRUGFY-GSNIOFLCSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15540 is_a: CHEBI:58342 [Term] id: CHEBI:57392 name: propionyl-CoA(4-) def: "Tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAQREVBBADEHPA-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15539 is_a: CHEBI:58342 [Term] id: CHEBI:57391 name: phytanoyl-CoA(4-) def: "Tetraanion of phytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H70N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRJQGHHZMSOUEN-ZJGVPSKGSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15538 is_a: CHEBI:58342 [Term] id: CHEBI:57390 name: phenylacetyl-CoA(4-) def: "Tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H38N7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIGIFDRJFZYEEQ-CECATXLMSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15537 is_a: CHEBI:58342 [Term] id: CHEBI:57389 name: pentanoyl-CoA(4-) def: "Tetranion of pentanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t15-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXUATCUKICAIOA-ZMHDXICWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15536 is_a: CHEBI:58342 [Term] id: CHEBI:57387 name: oleoyl-CoA(4-) def: "Tetraanion of oleoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H64N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDUHQPOXLUAVEE-BPMMELMSSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15534 is_a: CHEBI:58342 [Term] id: CHEBI:57386 name: octanoyl-CoA(4-) def: "Tetraanion of octanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H46N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMZYOXOBSXMII-CECATXLMSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15533 is_a: CHEBI:58342 [Term] id: CHEBI:57385 name: myristoyl-CoA(4-) def: "Tetraanion of myristoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H58N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAFKXOFBZQTQE-QSGBVPJFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15532 is_a: CHEBI:58342 [Term] id: CHEBI:57383 name: linoleoyl-CoA(4-) def: "Tetraanion of linoleoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H62N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YECLLIMZHNYFCK-RRNJGNTNSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15530 is_a: CHEBI:58342 [Term] id: CHEBI:57382 name: lactoyl-CoA(4-) def: "Tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36N7O18P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIWKEBOLLIEAIL-FBMOWMAESA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15529 is_a: CHEBI:58342 [Term] id: CHEBI:57380 name: eicosanoyl-CoA(4-) def: "Tetraanion of eicosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "icosanoyl-CoA(4-)" RELATED [ChEBI:] synonym: "C41H70N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t30-,34-,35-,36+,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYLSVNBJLYCSSW-IBYUJNRCSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:15527 is_a: CHEBI:58342 [Term] id: CHEBI:57379 name: palmitoyl-CoA(4-) def: "Tetraanion of palmitoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H62N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNBKLUUYKPBKDU-BBECNAHFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15525 is_a: CHEBI:58342 [Term] id: CHEBI:57377 name: geranoyl-CoA(4-) def: "Tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H46N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b19-13+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWLPCGPDGSQPGT-WJGFBNMQSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15523 is_a: CHEBI:58342 [Term] id: CHEBI:57376 name: formyl-CoA(4-) def: "Tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t12-,15-,16-,17+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXMOKYXNAPLNCW-GORZOVPNSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15522 is_a: CHEBI:58342 [Term] id: CHEBI:57324 name: cinnamoyl-CoA(4-) def: "Tetraanion of cinnamoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H38N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t19-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-FUEUKBNZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15463 is_a: CHEBI:58342 [Term] id: CHEBI:58787 name: cis-3,4-didehydroadipoyl-CoA semialdehyde(4-) def: "Tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H38N7O18P3S" 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTYJHFRYROLBDM-YINSCCIPSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49180 is_a: CHEBI:58342 [Term] id: CHEBI:57371 name: butyryl-CoA(4-) def: "Tetraanion of butyryl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRFNGMNYKDXRTN-CITAKDKDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15517 is_a: CHEBI:58342 [Term] id: CHEBI:57370 name: biotinyl-CoA(4-) def: "Tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H46N9O18P3S2" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNMONPKUDXWVKE-OLABLILRSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15516 is_a: CHEBI:58342 [Term] id: CHEBI:57322 name: trans-tetradec-11-enoyl-CoA(4-) def: "Tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b6-5+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-XNKJMYHLSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15460 is_a: CHEBI:58342 [Term] id: CHEBI:58036 name: trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) def: "The tetraanion of a trans,trans-2,3,4,5-tetradehydroacyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anion" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anions" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanions" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C26H35N7O17P3SR" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:17157 is_a: CHEBI:58342 [Term] id: CHEBI:58410 name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-) def: "An acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3." [] synonym: "C28H39N8O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGNJOBQFRZLRY-TYHXJLICSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:18206 is_a: CHEBI:58342 [Term] id: CHEBI:58507 name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanionic form of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H74N7O21P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12)[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=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWLXQJGPNLCTLM-YFXOTMPNSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27379 is_a: CHEBI:58342 [Term] id: CHEBI:58903 name: Delta(11)-acyl-CoA(4-) def: "Any Delta(11)-acyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C33H51N7O17P3SR" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52831 is_a: CHEBI:58342 [Term] id: CHEBI:58521 name: trans-3-enoyl-CoA(4-) def: "Any trans-3-enoyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C25H35N7O17P3SR" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:27700 is_a: CHEBI:58342 [Term] id: CHEBI:61526 name: (E)-hexadec-2-enoyl-CoA(4-) def: "An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3." [] synonym: "trans-hexadec-2-enoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "trans-2-hexadecenoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "(E)-hexadec-2-enoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "trans-2-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "(E)-hexadec-2-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "trans-2-hexadecenoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "(E)-hexadec-2-enoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "C37H60N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O17P3S/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/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUPAQFRKPHPXLD-MSHHSVQMSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2117 "MetaCyc" relationship: is_conjugate_base_of CHEBI:28935 is_a: CHEBI:58342 [Term] id: CHEBI:61540 name: palmitoleyl-CoA(4-) def: "An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of palmitoleyl-CoA; major species at pH 7.3." [] synonym: "16:1-delta9-CoA(4-)" RELATED [SUBMITTER:] synonym: "(Z)-hexadec-9-enoyl-coenzyme A(4-)" RELATED [ChEBI:] synonym: "palmitoleyl-CoA tetraanion" RELATED [ChEBI:] synonym: "9Z-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "(Z)-hexadec-9-enoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "(Z)-hexadec-9-enoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "cis-9-hexadecenoyl-CoA(4-)" RELATED [SUBMITTER:] synonym: "(Z)-hexadec-9-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C37H60N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C37H64N7O17P3S/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/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYOCCWNZAOZTL-MDMKAECGSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD-10269 "MetaCyc" is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:53152 [Term] id: CHEBI:61623 name: fluoroacetyl-CoA(4-) def: "An acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3." [] synonym: "fluoroacetyl-CoA" RELATED [UniProt:] synonym: "C23H33FN7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXORLDKQFQCTLP-GRFIIANRSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:3P2R "PDB" xref: SUBMITTER:20430898 "PubMed citation" is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:61646 [Term] id: CHEBI:58856 name: trans-2,3-didehydroacyl-CoA(4-) def: "Any trans-2,3-didehydroacyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C24H33N7O17P3SR" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:50998 is_a: CHEBI:58342 [Term] id: CHEBI:58904 name: Delta(12)-acyl-CoA(4-) def: "Any Delta(12)-acyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C34H53N7O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:52832 is_a: CHEBI:58342 [Term] id: CHEBI:58528 name: 3-hydroxypropanoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BERBFZCUSMQABM-IEXPHMLFSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:27762 is_a: CHEBI:58342 [Term] id: CHEBI:57347 name: 3-oxoacyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of a 3-oxoacyl-CoA compound." [] synonym: "C24H33N7O18P3SR" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15489 is_a: CHEBI:58342 [Term] id: CHEBI:57319 name: (R)-3-hydroxyacyl-CoA(4-) def: "The tetraanion of an (R)-3-hydroxyacyl-CoA compound." [] synonym: "C24H35N7O18P3SR" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15456 is_a: CHEBI:58342 [Term] id: CHEBI:57318 name: (S)-3-hydroxyacyl-CoA(4-) def: "The tetraanion of an (S)-3-hydroxyacyl-CoA compound." [] synonym: "C24H35N7O18P3SR" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*]" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15455 is_a: CHEBI:58342 [Term] id: CHEBI:57314 name: (2S)-2-methylacyl-CoA(4-) def: "The tetraanion of a (2S)-2-methylacyl-CoA compound." [] synonym: "C24H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15451 is_a: CHEBI:58342 [Term] id: CHEBI:57313 name: (2R)-2-methylacyl-CoA(4-) def: "The tetraanion of a (2R)-2-methylacyl-CoA compound." [] synonym: "C24H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15450 is_a: CHEBI:58342 [Term] id: CHEBI:61405 name: trans-tetradec-2-enoyl-CoA(4-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3." [] synonym: "trans-tetradec-2-enoyl-CoA" RELATED [UniProt:] synonym: "trans-tetradec-2-enoyl-coenzyme A(4-)" RELATED [SUBMITTER:] synonym: "trans-2-tetradecenoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "trans-tetradec-2-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b15-14+/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBCVYCOKMMMWLX-YYMFEJJQSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CPD0-2120 "MetaCyc" relationship: is_conjugate_base_of CHEBI:27721 is_a: CHEBI:58342 [Term] id: CHEBI:61406 name: trans-dec-2-enoyl-CoA(4-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3." [] synonym: "trans-dec-2-enoyl-CoA" RELATED [UniProt:] synonym: "trans-dec-2-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "trans-2-decenoyl-coenzyme A tetraanion" RELATED [ChEBI:] synonym: "trans-2-decenoyl-coenzyme A(4-)" RELATED [SUBMITTER:] synonym: "C31H48N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC\\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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGNBGCRQQFMNBM-YJHHLLFWSA-J" RELATED InChIKey [ChEBI:] xref: SUBMITTER:T2-DECENOYL-COA "MetaCyc" relationship: is_conjugate_base_of CHEBI:10723 is_a: CHEBI:58342 [Term] id: CHEBI:58783 name: 2-hydroxy-3-methylacyl-CoA(4-) def: "The tetraanion of a 2-hydroxy-3-methylacyl-CoA compound." [] synonym: "C25H37N7O18P3SR" RELATED FORMULA [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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:49173 is_a: CHEBI:58342 [Term] id: CHEBI:58004 name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-) def: "Tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3." [] synonym: "3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA tetraanion" RELATED [ChEBI:] 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H42N7O20P3S" RELATED FORMULA [ChEBI:] 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]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDNPOBCYTJKZSD-XWQDBIPASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:17068 is_a: CHEBI:58342 [Term] id: CHEBI:59879 name: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) def: "Tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA" RELATED [UniProt:] synonym: "C48H74N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][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)n1cnc2c(N)ncnc12)[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=1S/C48H78N7O20P3S/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/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDPWQVOSKJUES-JMOYVIBVSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52432 is_a: CHEBI:58342 [Term] id: CHEBI:59807 name: (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups." [] synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C48H76N7O21P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CC[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)n1cnc2c(N)ncnc12)[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=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXHZOQNODUPJKC-MTLGCJAASA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52050 is_a: CHEBI:58342 [Term] id: CHEBI:57260 name: 2-methylbut-2-enoyl-CoA(4-) def: "Tetraanion of 2-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate groups." [] synonym: "2-methylbut-2-enoyl-CoA" RELATED [UniProt:] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-DJVIHCHSSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:11614 is_a: CHEBI:58342 [Term] id: CHEBI:57337 name: 2-methylcrotonoyl-CoA(4-) def: "Tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylcrotonoyl-CoA" RELATED [UniProt:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-DKBZLLMOSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15478 is_a: CHEBI:57260 [Term] id: CHEBI:60015 name: 2,3-dehydroacyl-CoA(4-) def: "Tetraanion of 2,3-dehydroacyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups." [] synonym: "2,3-dehydroacyl-CoA" RELATED [UniProt:] synonym: "2,3-dehydroacyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C24H33N7O17P3SR" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:15469 is_a: CHEBI:58342 [Term] id: CHEBI:58897 name: 1,4-dihydroxy-2-naphthoyl-CoA(4-) def: "Tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "1,4-dihydroxy-2-naphthoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H38N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYTINLGPKDJURZ-HSJNEKGZSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:52668 is_a: CHEBI:58342 [Term] id: CHEBI:58811 name: phenylglyoxylyl-CoA(4-) def: "Tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylglyoxylyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C29H36N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPFQWSJIRGHD-SVHODSNWSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50117 is_a: CHEBI:58342 [Term] id: CHEBI:58810 name: deoxycholoyl-CoA(4-) def: "Tetraanion of deoxycholoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxycholoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "C45H70N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[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=1S/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)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTGXPYMXYISPEB-SIQRDODDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:50111 is_a: CHEBI:58342 [Term] id: CHEBI:58801 name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-) def: "Tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 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] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N7O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDXKTBIXZUTNGC-CRVKRRNDSA-J" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49261 is_a: CHEBI:58342 [Term] id: CHEBI:61968 name: cis-tetradec-3-enoyl-CoA(4-) def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3." [] synonym: "(Z)-tetradec-3-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "n-C14:1CoA" RELATED [ChEBI:] synonym: "(Z)-tetradec-3-enoyl-CoA" RELATED [ChEBI:] synonym: "cis-tetradec-3-enoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "tetradecenoyl-CoA" RELATED [ChEBI:] synonym: "(Z)-tetradec-3-enoyl-CoA(4-)" RELATED [ChEBI:] synonym: "cis-tetradec-3-enoyl-CoA" RELATED [ChEBI:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b14-13-/t24-,28-,29-,30+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSOCUKXLUZQJHU-AOVQAXKGSA-J" RELATED InChIKey [ChEBI:] is_a: CHEBI:58342 relationship: is_conjugate_base_of CHEBI:62014 [Term] id: CHEBI:58519 name: (E)-2-benzylidenesuccinyl-CoA(5-) def: "Pentaanion of (E)-2-benzylidenesuccinyl-CoA." [] synonym: "C32H39N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC([O-])=O)=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/b19-12+/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIZCKPNGZPENDV-RUCZCKOISA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:27639 [Term] id: CHEBI:57253 name: (R)-2-benzylsuccinyl-CoA(5-) def: "Pentaanion of (R)-2-benzylsuccinyl-CoA arising from deprotonation of the phosphate, diphosphate and carboxy groups." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxylatopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H41N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIRGTNPWUTXDFF-PDQACDDGSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:10970 is_a: CHEBI:58946 [Term] id: CHEBI:57292 name: succinyl-CoA(5-) def: "Pentaanion of succinyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups as well as the carboxy function." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H35N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNOYUJKHFWYWIR-ITIYDSSPSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15380 [Term] id: CHEBI:57320 name: citramalyl-CoA(5-) def: "Pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylato-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O20P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t13-,17-,18-,19+,23-,26?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-NOUMMWROSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15457 [Term] id: CHEBI:57321 name: (3S)-citryl-CoA(6-) def: "Hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H36N7O22P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-6/t13-,18-,19-,20+,24-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHVFHZGGMJDGGZ-OZHIPCIHSA-H" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15459 is_a: CHEBI:58946 [Term] id: CHEBI:58668 name: (3S)-citramalyl-CoA(5-) def: "Pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O20P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t13-,17-,18-,19+,23-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-XBVYHAPZSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:36882 [Term] id: CHEBI:57326 name: (R)-methylmalonyl-CoA(5-) def: "Pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-AGCMQPJKSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15465 is_a: CHEBI:58946 [Term] id: CHEBI:57327 name: (S)-methylmalonyl-CoA(5-) def: "Pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-IBNUZSNCSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15466 is_a: CHEBI:58946 [Term] id: CHEBI:57339 name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-) synonym: "CC(C)=CCC\\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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVEJAKPMABGOEE-JQQGIELXSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15480 [Term] id: CHEBI:57341 name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-) def: "Pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxylatomethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H47N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATTJZXQHBIJXLV-AWVQIHIZSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15483 is_a: CHEBI:58946 [Term] id: CHEBI:57343 name: 3-hydroxypimeloyl-CoA(5-) def: "Pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" RELATED [ChEBI:] synonym: "C28H41N7O20P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEBXBQECGWCRH-JXUSAFQPSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15485 is_a: CHEBI:58946 [Term] id: CHEBI:57346 name: trans-3-methylglutaconyl-CoA(5-) def: "Pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxylato-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O19P3S" RELATED FORMULA [ChEBI:] 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)n1cnc2c(N)ncnc12)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/b14-8+/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMMFWDHIXCPOHZ-XRYKKJIBSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15488 is_a: CHEBI:58946 [Term] id: CHEBI:57348 name: 3-oxoadipyl-CoA(5-) def: "Pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O20P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKKKAAPGXHWXOO-BIEWRJSYSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15490 is_a: CHEBI:58946 [Term] id: CHEBI:57350 name: 3-oxopimeloyl-CoA(5-) def: "Pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H39N7O20P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXFOFKTZDJLMQ-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15492 is_a: CHEBI:58946 [Term] id: CHEBI:57352 name: 4-aminobutanoyl-CoA(3-) def: "Trianion of 4-aminobutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions and protonation of the amino group." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N8O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHFBTTVZSVBPFP-CITAKDKDSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15496 is_a: CHEBI:58946 [Term] id: CHEBI:57353 name: trans-4-carboxybut-2-enoyl-CoA(5-) def: "Pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylatobut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URTLOTISFJPPOU-DEGQQWIJSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15497 is_a: CHEBI:58946 [Term] id: CHEBI:57358 name: 5-hydroxythiophene-2-carbonyl-CoA(5-) def: "Pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-oxidothiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33N7O18P3S2" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])s1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t13-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVBINDTXSDBAEW-ITIYDSSPSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15502 [Term] id: CHEBI:57359 name: 2,3-didehydropimeloyl-CoA(5-) def: "Pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-didehydropimeloyl-CoA" RELATED [UniProt:] synonym: "C28H39N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLSPXYVUFSDGNY-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15503 is_a: CHEBI:58946 [Term] id: CHEBI:57360 name: pimeloyl-CoA(5-) def: "Pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C28H41N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t16-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYCRXMTYUZDUGA-UYRKPTJQSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15504 is_a: CHEBI:58946 [Term] id: CHEBI:57362 name: beta-alanyl-CoA(3-) synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t13-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUWSXZUPLIXLGD-IEXPHMLFSA-K" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15507 [Term] id: CHEBI:57364 name: 2-succinylbenzoyl-CoA(5-) def: "Pentaanion of 2-succinylbenzoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxylatopropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H39N7O20P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t20-,24-,25-,26+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVOVYFCDODUXLY-HSJNEKGZSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15509 is_a: CHEBI:58946 [Term] id: CHEBI:57365 name: 5-hydroxy-2-furoyl-CoA(5-) def: "Pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-oxidofuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])o1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDJHMFITFRNMIE-CITAKDKDSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15510 is_a: CHEBI:58946 [Term] id: CHEBI:57366 name: L-3-aminobutanoyl-CoA(3-) def: "Trianion of L-3-aminobutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCSDHAPTHIKZLY-VKBDFPRVSA-K" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15512 is_a: CHEBI:58946 [Term] id: CHEBI:58786 name: cis-3,4-didehydroadipoyl-CoA(5-) def: "Pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxylatopent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/b4-3-/t15-,20-,21-,22+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYSXESTVCZRDBA-LNGKRSAJSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:49179 is_a: CHEBI:58946 [Term] id: CHEBI:57378 name: glutaryl-CoA(5-) def: "Pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxylatobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t14-,19-,20-,21+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYKWLIJQEHRDNH-CKRMAKSASA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15524 is_a: CHEBI:58946 [Term] id: CHEBI:57381 name: itaconyl-CoA(5-) def: "Pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t14-,18-,19-,20+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFVGYLGSSJPRKW-CITAKDKDSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15528 [Term] id: CHEBI:57384 name: malonyl-CoA(5-) def: "Pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatoacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H33N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t12-,17-,18-,19+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTYOQGRJFJAKNA-DVVLENMVSA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:15531 is_a: CHEBI:58946 [Term] id: CHEBI:57388 name: oxalyl-CoA(5-) def: "Pentaanion of oxalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C23H31N7O19P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXMZFTWJVBUHP-IBOSZNHHSA-I" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:15535 [Term] id: CHEBI:59916 name: methylmalonyl-CoA(5-) def: "Pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3." [] synonym: "methylmalonyl-CoA" RELATED [UniProt:] synonym: "methylmalonyl-CoA pentaanion" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(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)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1S/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)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-FBMOWMAESA-I" RELATED InChIKey [ChEBI:] relationship: is_conjugate_base_of CHEBI:16625 is_a: CHEBI:58946 [Term] id: CHEBI:60932 name: (R)-carnitinyl-CoA(3-) def: "An acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups." [] synonym: "L-carnitinyl-CoA(3-)" RELATED [SUBMITTER:] synonym: "(R)-carnitinyl-CoA" RELATED [UniProt:] synonym: "R-carnitinyl-CoA(3-)" RELATED [ChEBI:] synonym: "C28H46N8O18P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBRISSLDTUHWKG-PVMHLSDZSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:L-CARNITINYL-COA "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:41482 [Term] id: CHEBI:60933 name: (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-) def: "An acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3." [] synonym: "crotonobetainyl-CoA" RELATED [UniProt:] synonym: "crotonobetainyl-CoA(3-)" RELATED [ChEBI:] synonym: "(E)-4-(trimethylammonio)but-2-enoyl-CoA trianion" RELATED [ChEBI:] synonym: "crotonobetainyl-coenzyme A trianion" RELATED [ChEBI:] synonym: "crotonobetainyl-CoA trianion" RELATED [ChEBI:] synonym: "crotonobetainyl-coenzyme A(3-)" RELATED [ChEBI:] synonym: "C28H44N8O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAUPBDVHJXXZGW-HXPULJKESA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:CROTONOBETAINYL-COA "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:61123 [Term] id: CHEBI:61513 name: gamma-butyrobetainyl-CoA(3-) def: "A triply-charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA." [] synonym: "gamma-butyrobetaine-CoA" RELATED [SUBMITTER:] synonym: "gamma-butyrobetainyl-CoA" RELATED [UniProt:] synonym: "gamma-butyrobetainyl-CoA trianion" RELATED [ChEBI:] synonym: "C28H46N8O17P3S" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMRRBGWSPTAEJ-SVHODSNWSA-K" RELATED InChIKey [ChEBI:] xref: SUBMITTER:GAMMA-BUTYROBETAINYL-COA "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:61517 [Term] id: CHEBI:61378 name: 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-) def: "An acyl-CoA oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups." [] synonym: "2-5-triphosphoribosyl-3-dephospho-CoA(6-)" RELATED [SUBMITTER:] synonym: "2'-(5''-triphosphoribosyl)-3'-dephospho-CoA" RELATED [UniProt:] synonym: "2'-(5-triphosphonato-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-(5''-triphosphoribosyl)-3'-dephospho-CoA hexaanion" RELATED [ChEBI:] synonym: "C26H41N7O26P5S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFWZJXFBUKDGOX-JIRKQKIOSA-I" RELATED InChIKey [ChEBI:] xref: SUBMITTER:2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- "MetaCyc" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:11392 [Term] id: CHEBI:61994 name: sulfoacetyl-CoA(5-) def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3." [] synonym: "sulfoacetyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfonatoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfoacetyl-coenzyme-A" RELATED [ChEBI:] synonym: "sulfoacetyl-CoA pentaanion" RELATED [ChEBI:] synonym: "sulfoacetyl-CoA(5-)" EXACT [ChEBI:] synonym: "sulfoacetyl-coenzyme-A pentaanion" RELATED [ChEBI:] synonym: "C23H33N7O20P3S2" 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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-5/t12-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFBBBBRKKCUFRH-GRFIIANRSA-I" RELATED InChIKey [ChEBI:] xref: CiteXplore:20693281 "PubMed citation" is_a: CHEBI:58946 relationship: is_conjugate_base_of CHEBI:61992 [Term] id: CHEBI:58456 name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate." [] synonym: "1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate" RELATED [UniProt:] synonym: "2,3-bis(alkanoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:] 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)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:18348 is_a: CHEBI:58945 [Term] id: CHEBI:58464 name: nucleoside 3',5'-cyclic phosphate anion def: "The conjugate base of a nucleoside 3',5'-cyclic phosphate." [] synonym: "nucleoside 3',5'-cyclic phosphate anions" RELATED [ChEBI:] synonym: "C5H6O5PR2" RELATED FORMULA [ChEBI:] synonym: "[O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:18375 is_a: CHEBI:58945 [Term] id: CHEBI:58944 name: dialkyl phosphate anion def: "The conjugate base of a dialkyl phosphate compound" [] synonym: "dialkyl phosphate anions" RELATED [ChEBI:] is_a: CHEBI:58945 [Term] id: CHEBI:58436 name: phosphatidyl-L-serine(1-) def: "The conjugate base of a phosphatidyl-L-serine compound." [] synonym: "O-{[2,3-bis(alkanoyloxy)propoxy]phosphinato}-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO10PR2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:18303 is_a: CHEBI:58944 [Term] id: CHEBI:57262 name: 3-sn-phosphatidyl-L-serine(1-) def: "The conjugate base of a 3-sn-phosphatidyl-L-serine compound." [] synonym: "O-({[(2R)-2,3-bis(alkanoyloxy)propyl]oxy}phosphinato)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-L-phosphatidyl-L-serine" RELATED [ChEBI:] synonym: "C8H11NO10PR" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:11750 is_a: CHEBI:58944 [Term] id: CHEBI:58907 name: precursor Z(2-) def: "The dianion resulting from the removal of the two protons from the phosphate and hydroxy groups of precursor Z." [] synonym: "8-amino-10-oxo-4,4a,5a,6,9,10,11,11a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine-2,12-diolate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC4COP([O-])(=O)OC4=C([O-])C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,9,12,16H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JWKBGJICLAAZAU-UHFFFAOYSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:12571227 "PubMed citation" relationship: is_conjugate_base_of CHEBI:52994 is_a: CHEBI:58944 [Term] id: CHEBI:59648 name: precursor Z(1-) def: "The anion resulting from the removal of the proton from the phosphate group of precursor Z." [] synonym: "precursor Z" RELATED [UniProt:] synonym: "precursor Z" RELATED [ChEBI:] synonym: "8-amino-12-hydroxy-10-oxo-4,4a,5a,6,9,10,11,11a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O7P" RELATED FORMULA [ChEBI:] synonym: "Nc1nc2NC3OC4COP([O-])(=O)OC4=C(O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,9,12,16H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWKBGJICLAAZAU-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: CiteXplore:12571227 "PubMed citation" is_a: CHEBI:58944 relationship: is_conjugate_base_of CHEBI:52994 [Term] id: CHEBI:57896 name: diisopropyl phosphate(1-) def: "The conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3." [] synonym: "bis(propan-2-yl) phosphate" RELATED [ChEBI:] synonym: "diisopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "diisopropyl phosphate anion" RELATED [ChEBI:] synonym: "C6H14O4P" RELATED FORMULA [ChEBI:] synonym: "CC(C)OP([O-])(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZPMZMCZAGFKOC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI:] xref: Beilstein:3904787 "Beilstein Registry Number" xref: Gmelin:2665681 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16785 is_a: CHEBI:58944 [Term] id: CHEBI:58608 name: 1,2-diacyl-sn-glycerol 3-phosphate(2-) def: "The conjugate base of a 1,2-diacyl-sn-glycerol 3-phosphate compound." [] synonym: "(2R)-2,3-bis(acyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:29089 is_a: CHEBI:58945 [Term] id: CHEBI:57739 name: phosphatidate(2-) def: "Dianion of a phosphatidic acid arising from deprotonation of both phosphate OH groups." [] synonym: "phosphatidate" RELATED [ChEBI:] synonym: "phosphatidate dianion" RELATED [ChEBI:] synonym: "phosphatidates" RELATED [ChEBI:] synonym: "a 1,2-diacylglycerol-3-phosphate" RELATED [UniProt:] synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16337 is_a: CHEBI:58945 [Term] id: CHEBI:57751 name: CDP-acylglycerol(2-) def: "Dianion of a CDP-acylglycerol arising from deprotonation of both phosphate OH groups." [] synonym: "5'-O-{[({[(2R)-3-acetoxy-2-hydroxypropyl]oxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-acylglycerol dianion" RELATED [ChEBI:] synonym: "CDP-acylglycerol dianions" RELATED [ChEBI:] synonym: "C13H18N3O14P2R" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16371 [Term] id: CHEBI:57867 name: nucleoside 5'-phosphate dianion def: "The conjugate base of a nucleoside 5'-phosphate." [] synonym: "nucleoside 5'-phosphate dianions" RELATED [ChEBI:] synonym: "C5H7O6PR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 relationship: is_conjugate_base_of CHEBI:16701 [Term] id: CHEBI:57880 name: 1-phosphatidyl-1D-myo-inositol(1-) def: "The conjugate base of a 1-phosphatidyl-1D-myo-inositol; major species at pH 7.3." [] synonym: "1-phosphatidyl-1D-myo-inositol anion" RELATED [ChEBI:] synonym: "a 1-phosphatidyl-1D-myo-inositol" RELATED [UniProt:] synonym: "2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol anions" RELATED [ChEBI:] synonym: "C11H16O13PR2" RELATED FORMULA [ChEBI:] 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:] relationship: is_conjugate_base_of CHEBI:16749 is_a: CHEBI:58945 [Term] id: CHEBI:57970 name: 1-acyl-sn-glycerol 3-phosphate(2-) def: "Dianion of a 1-acyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] synonym: "1-acyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "1-acyl-sn-glycerol 3-phosphate dianions" RELATED [ChEBI:] synonym: "(2R)-3-alkanoyloxy-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O7PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC([*])=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] relationship: is_conjugate_base_of CHEBI:16975 is_a: CHEBI:58945 [Term] id: CHEBI:57570 name: dolichyl diphosphooligosaccharide(2-) def: "The conjugate base of a dolichyl diphosphooligosaccharide." [] synonym: "dolichyl diphosphooligosaccharide(2-)" EXACT [UniProt:] synonym: "C36H61N2O17P2R(C5H8)n" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:15926 is_a: CHEBI:58945 [Term] id: CHEBI:61934 name: beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H72N2O22P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61895 [Term] id: CHEBI:61935 name: alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Man-alpha-(1->3)-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "C48H82N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61898 [Term] id: CHEBI:61937 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "C54H92N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:19282279 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61900 [Term] id: CHEBI:61942 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H112N2O42P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:11278778 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61901 [Term] id: CHEBI:61943 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H122N2O47P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19451548 "PubMed citation" xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61906 [Term] id: CHEBI:61944 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C78H132N2O52P2(C5H8)n" RELATED FORMULA [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61915 [Term] id: CHEBI:61945 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C84H142N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C89H152N2O57P2/c1-33(2)13-9-14-34(3)15-10-16-35(4)17-11-18-36(5)19-12-20-37(6)21-22-129-149(123,124)148-150(125,126)147-81-51(91-39(8)101)61(111)73(47(30-99)137-81)140-80-50(90-38(7)100)60(110)74(46(29-98)136-80)141-86-72(122)76(143-88-79(67(117)57(107)44(27-96)134-88)146-89-78(66(116)56(106)45(28-97)135-89)145-85-70(120)64(114)54(104)42(25-94)132-85)59(109)49(139-86)32-128-83-71(121)75(58(108)48(138-83)31-127-82-68(118)62(112)52(102)40(23-92)130-82)142-87-77(65(115)55(105)43(26-95)133-87)144-84-69(119)63(113)53(103)41(24-93)131-84/h13,15,17,19,37,40-89,92-99,102-122H,9-12,14,16,18,20-32H2,1-8H3,(H,90,100)(H,91,101)(H,123,124)(H,125,126)/p-2/b34-15+,35-17+,36-19-/t37?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81?,82+,83+,84-,85-,86+,87-,88-,89-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLWXJDCXVHBGU-BBBDZQCCSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:19451548 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61919 [Term] id: CHEBI:61946 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) def: "The dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3." [] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [UniProt:] synonym: "D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol" RELATED [ChEBI:] synonym: "C90H152N2O62P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1S/C95H162N2O62P2/c1-34(2)13-9-14-35(3)15-10-16-36(4)17-11-18-37(5)19-12-20-38(6)21-22-138-160(132,133)159-161(134,135)158-86-53(97-40(8)108)64(119)77(49(31-106)147-86)150-85-52(96-39(7)107)63(118)78(48(30-105)146-85)151-91-76(131)80(153-94-84(71(126)60(115)46(28-103)144-94)157-95-83(70(125)59(114)47(29-104)145-95)156-90-74(129)67(122)56(111)43(25-100)141-90)62(117)51(149-91)32-136-87-75(130)79(152-93-82(69(124)58(113)45(27-102)143-93)155-89-73(128)66(121)55(110)42(24-99)140-89)61(116)50(148-87)33-137-92-81(68(123)57(112)44(26-101)142-92)154-88-72(127)65(120)54(109)41(23-98)139-88/h13,15,17,19,38,41-95,98-106,109-131H,9-12,14,16,18,20-33H2,1-8H3,(H,96,107)(H,97,108)(H,132,133)(H,134,135)/p-2/b35-15+,36-17+,37-19-/t38?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86?,87+,88-,89-,90-,91+,92+,93-,94-,95-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJWUBPJLKOKNEN-GSBLQYCUSA-L" RELATED InChIKey [ChEBI:] xref: CiteXplore:19929855 "PubMed citation" xref: CiteXplore:15044395 "PubMed citation" xref: CiteXplore:15987956 "PubMed citation" is_a: CHEBI:57570 relationship: is_conjugate_base_of CHEBI:61921 [Term] id: CHEBI:61947 name: alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(