Marvin  03190711472D          

 10 10  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  3 10  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <ID>
CHEBI:30745

> <NAME>
phenylacetic acid

> <DEFINITION>
A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:25977; CHEBI:44686; CHEBI:8085

> <SYNONYM>
Phenylacetic acid; PA; omega-phenylacetic acid; Omega-Phenylacetic acid; Benzylformic acid; benzeneacetic acid; Benzeneacetic acid; alpha-toluic acid; 2-Phenylethanoic acid; 2-PHENYLACETIC ACID

> <IUPAC_NAME>
phenylacetic acid

> <FORMULA>
C8H8O2

> <MASS>
136.14792

> <MONOISOTOPIC_MASS>
136.05243

> <CHARGE>
0

> <SMILES>
OC(=O)Cc1ccccc1

> <INCHI>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

> <INCHIKEY>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1099647

> <CAS_REGISTRY_NUMBER>
103-82-2

> <GMELIN_REGISTRY_NUMBER>
68976

> <REAXYS_REGISTRY_NUMBER>
1099647

> <CHEMIDPLUS>
103-82-2

> <ECMDB_ACCESSION>
ECMDB04128

> <KEGG_COMPOUND_ACCESSION>
C07086

> <KNAPSACK_ACCESSION>
C00000750

> <METACYC_ACCESSION>
PHENYLACETATE

> <NIST_CHEMISTRY_WEBBOOK>
103-82-2

> <PDBECHEM_ACCESSION>
PAC

> <WIKIPEDIA_ACCESSION>
Phenylacetic_acid

> <YMDB_ACCESSION>
YMDB00891

> <PUBMED_CITATION>
12147706; 12569987; 15057459; 15506622; 15646820; 17622769; 2083978; 24587751; 24631718; 7544181; 7716788

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