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CHEBI:16150 - benzoate

ChEBI IDCHEBI:16150
ChEBI Namebenzoate
Stars
DefinitionThe simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1.
Secondary ChEBI IDsCHEBI:13879, CHEBI:22717
Last Modified12 April 2016
DownloadsMolfile
FormulaC7H5O2
Net Charge-1
Average Mass121.115
Monoisotopic Mass121.02950
SMILESO=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-M
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
benzoate (CHEBI:16150) has role human xenobiotic metabolite (CHEBI:76967)
benzoate (CHEBI:16150) has role plant metabolite (CHEBI:76924)
benzoate (CHEBI:16150) is a benzoates (CHEBI:22718)
benzoate (CHEBI:16150) is conjugate base of benzoic acid (CHEBI:30746)
Incoming Relation(s)
p-mercuribenzoate (CHEBI:20435) has functional parent benzoate (CHEBI:16150)
2-diazoniobenzoate (CHEBI:64432) has functional parent benzoate (CHEBI:16150)
2-halobenzoate (CHEBI:70856) has functional parent benzoate (CHEBI:16150)
2-nitrobenzoate (CHEBI:25619) has functional parent benzoate (CHEBI:16150)
2,3-dihydroxybenzoate (CHEBI:36654) has functional parent benzoate (CHEBI:16150)
2,3-dimethylbenzoate (CHEBI:64824) has functional parent benzoate (CHEBI:16150)
2,4-dichlorobenzoate (CHEBI:28995) has functional parent benzoate (CHEBI:16150)
2,4-dimethylbenzoate (CHEBI:64812) has functional parent benzoate (CHEBI:16150)
2,4,6-trimethylbenzoate (CHEBI:64832) has functional parent benzoate (CHEBI:16150)
2,5-dimethylbenzoate (CHEBI:64826) has functional parent benzoate (CHEBI:16150)
2,6-dichlorobenzoate (CHEBI:48624) has functional parent benzoate (CHEBI:16150)
2,6-dimethylbenzoate (CHEBI:64828) has functional parent benzoate (CHEBI:16150)
3-bromo-4-hydroxybenzoate (CHEBI:140203) has functional parent benzoate (CHEBI:16150)
3-chlorobenzoate (CHEBI:19984) has functional parent benzoate (CHEBI:16150)
3-diazoniobenzoate (CHEBI:64438) has functional parent benzoate (CHEBI:16150)
3-ethoxybenzoate (CHEBI:36648) has functional parent benzoate (CHEBI:16150)
3-fluorobenzoate (CHEBI:28665) has functional parent benzoate (CHEBI:16150)
3-hydroxybenzoate (CHEBI:16193) has functional parent benzoate (CHEBI:16150)
3,4-dihydroxybenzoate (CHEBI:36241) has functional parent benzoate (CHEBI:16150)
3,4-dimethylbenzoate (CHEBI:64820) has functional parent benzoate (CHEBI:16150)
3,5-dibromo-4-hydroxybenzoate (CHEBI:27544) has functional parent benzoate (CHEBI:16150)
3,5-dichloro-4-hydroxybenzoate (CHEBI:53686) has functional parent benzoate (CHEBI:16150)
3,5-dimethylbenzoate (CHEBI:64822) has functional parent benzoate (CHEBI:16150)
4-aminobenzoate (CHEBI:17836) has functional parent benzoate (CHEBI:16150)
4-bromobenzoate (CHEBI:188472) has functional parent benzoate (CHEBI:16150)
4-chlorobenzoate (CHEBI:17861) has functional parent benzoate (CHEBI:16150)
4-diazoniobenzoate (CHEBI:64443) has functional parent benzoate (CHEBI:16150)
4-fluorobenzoate (CHEBI:27893) has functional parent benzoate (CHEBI:16150)
4-hydroxy-3-octaprenylbenzoate (CHEBI:1617) has functional parent benzoate (CHEBI:16150)
4-hydroxybenzoate (CHEBI:17879) has functional parent benzoate (CHEBI:16150)
4-iodobenzoate (CHEBI:188473) has functional parent benzoate (CHEBI:16150)
4-methoxybenzoate (CHEBI:16639) has functional parent benzoate (CHEBI:16150)
4-nitrobenzoate (CHEBI:142863) has functional parent benzoate (CHEBI:16150)
4-sulfonatobenzoate(2−) (CHEBI:20476) has functional parent benzoate (CHEBI:16150)
cloperastine fendizoate (CHEBI:31419) has functional parent benzoate (CHEBI:16150)
macrophomate (CHEBI:38228) has functional parent benzoate (CHEBI:16150)
sodium benzoate (CHEBI:113455) has part benzoate (CHEBI:16150)
benzoic acid (CHEBI:30746) is conjugate acid of benzoate (CHEBI:16150)
IUPAC Name 
benzoate
Synonyms  Source
benzoate anionNIST Chemistry WebBook
benzoic acid, ion(1−)ChemIDplus
PhenylcarboxylateHMDB
BenzenecarboxylateHMDB
BenzeneformateHMDB
BenzenemethanoateHMDB
UniProt Name  Source
benzoateUniProt
Manual XrefsDatabases
C00180KEGG COMPOUND
c0121UM-BBD
BENZOATEMetaCyc
HMDB0001870HMDB
Registry NumbersSources
Gmelin:2945Gmelin
Reaxys:1862486Reaxys
CAS:766-76-7ChemIDplus
CAS:766-76-7NIST Chemistry WebBook