Marvin  11190723382D          

 12 12  0  0  0  0            999 V2000
    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
    0.0000    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
    1.4289   -0.8250    0.0000 C   0  0  3  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:30765

> <NAME>
tropic acid

> <DEFINITION>
A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9756; CHEBI:27157

> <SYNONYM>
Tropic acid; beta-hydroxyhydratropic acid; alpha-phenyl-beta-hydroxypropionic acid; alpha-(Hydroxymethyl)phenylacetic acid; alpha-(hydroxymethyl)benzeneacetic acid; 3-hydroxy-2-phenylpropionic acid; 2-phenylhydracrylic acid; (+-)-tropic acid

> <IUPAC_NAME>
3-hydroxy-2-phenylpropanoic acid

> <FORMULA>
C9H10O3

> <MASS>
166.17390

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
OCC(C(O)=O)c1ccccc1

> <INCHI>
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

> <INCHIKEY>
JACRWUWPXAESPB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2209199

> <CAS_REGISTRY_NUMBER>
552-63-6

> <REAXYS_REGISTRY_NUMBER>
2209199

> <CHEMIDPLUS>
552-63-6

> <KEGG_COMPOUND_ACCESSION>
C01456

> <KNAPSACK_ACCESSION>
C00035885

> <WIKIPEDIA_ACCESSION>
Tropic_acid

> <PUBMED_CITATION>
17439666; 1796606; 20077079; 22467254; 6856668; 9023182; 9535182

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