Marvin  05110712062D          

 15 15  0  0  0  0            999 V2000
   -2.4560    1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.6445    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4019    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
 14  2  2  0  0  0  0
  4 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <ID>
CHEBI:16054

> <NAME>
2-benzylsuccinic acid

> <DEFINITION>
A dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3059; CHEBI:13891; CHEBI:22751; CHEBI:28962

> <SYNONYM>
D,L-Benzylsuccinic Acid; beta-carboxybenzenebutanoic acid; benzylsuccinic acid; Benzylsuccinate; alpha-benzylsuccinic acid; (phenylmethyl)butanedioic acid

> <IUPAC_NAME>
2-benzylbutanedioic acid

> <FORMULA>
C11H12O4

> <MASS>
208.21058

> <MONOISOTOPIC_MASS>
208.07356

> <CHARGE>
0

> <SMILES>
OC(=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

> <BEILSTEIN_REGISTRY_NUMBER>
1966188

> <CAS_REGISTRY_NUMBER>
884-33-3

> <REAXYS_REGISTRY_NUMBER>
1966188

> <CHEMIDPLUS>
884-33-3

> <KEGG_COMPOUND_ACCESSION>
C09816

> <NIST_CHEMISTRY_WEBBOOK>
884-33-3

> <PUBMED_CITATION>
12058935; 1610173; 4735879

$$$$