CHEBI:16054 - 2-benzylsuccinic acid

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ChEBI Name 2-benzylsuccinic acid
ChEBI ID CHEBI:16054
Definition A dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3059, CHEBI:13891, CHEBI:22751, CHEBI:28962
Supplier Information ChemicalBook:CB8103596, ChemicalBook:CB5103595, eMolecules:535402
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Formula C11H12O4
Net Charge 0
Average Mass 208.21058
Monoisotopic Mass 208.07356
InChI 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)
InChIKey GTOFKXZQQDSVFH-UHFFFAOYSA-N
SMILES OC(=O)CC(Cc1ccccc1)C(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
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ChEBI Ontology
Outgoing 2-benzylsuccinic acid (CHEBI:16054) has functional parent succinic acid (CHEBI:15741)
2-benzylsuccinic acid (CHEBI:16054) has role bacterial xenobiotic metabolite (CHEBI:76976)
2-benzylsuccinic acid (CHEBI:16054) is a dicarboxylic acid (CHEBI:35692)
2-benzylsuccinic acid (CHEBI:16054) is conjugate acid of (R)-2-benzylsuccinate (CHEBI:58692)
2-benzylsuccinic acid (CHEBI:16054) is conjugate acid of 2-benzylsuccinate(2−) (CHEBI:57621)
Incoming (R)-2-benzylsuccinic acid (CHEBI:41241) is a 2-benzylsuccinic acid (CHEBI:16054)
(R)-2-benzylsuccinate (CHEBI:58692) is conjugate base of 2-benzylsuccinic acid (CHEBI:16054)
2-benzylsuccinate(2−) (CHEBI:57621) is conjugate base of 2-benzylsuccinic acid (CHEBI:16054)
IUPAC Name
2-benzylbutanedioic acid
Synonyms Sources
(phenylmethyl)butanedioic acid ChemIDplus
α-benzylsuccinic acid NIST Chemistry WebBook
Benzylsuccinate KEGG COMPOUND
benzylsuccinic acid ChemIDplus
β-carboxybenzenebutanoic acid NIST Chemistry WebBook
D,L-Benzylsuccinic Acid KEGG COMPOUND
Manual Xrefs Databases
c0340 UM-BBD
C09816 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
1966188 Reaxys Registry Number Reaxys
884-33-3 CAS Registry Number ChemIDplus
884-33-3 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations
Last Modified
23 December 2018