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CHEBI:16054 - 2-benzylsuccinic acid
| Formula | C11H12O4 |
| Net Charge | 0 |
| Average Mass | 208.213 |
| Monoisotopic Mass | 208.07356 |
| SMILES | O=C(O)CC(Cc1ccccc1)C(=O)O |
| 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 |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 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 Relation(s) |
| (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 | Source |
|---|---|
| Benzylsuccinate | KEGG COMPOUND |
| D,L-Benzylsuccinic Acid | KEGG COMPOUND |
| benzylsuccinic acid | ChemIDplus |
| α-benzylsuccinic acid | NIST Chemistry WebBook |
| β-carboxybenzenebutanoic acid | NIST Chemistry WebBook |
| (phenylmethyl)butanedioic acid | ChemIDplus |
| Citations |
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