CHEBI:16054 - 2-benzylsuccinic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-benzylsuccinic acid
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
Download Molfile XML SDF
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)
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.
View more via ChEBI Ontology
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)
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
View more database links
Registry Numbers Types Sources
1966188 Beilstein Registry Number Beilstein
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 Types Sources
12058935 PubMed citation Europe PMC
1610173 PubMed citation Europe PMC
4735879 PubMed citation Europe PMC
Last Modified
23 December 2018