ChEBI
  Marvin  04081010592D          

 12 12  0  0  0  0            999 V2000
   14.2156  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5011  -25.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7866  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7866  -26.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721  -27.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577  -26.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721  -25.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300  -25.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6445  -26.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300  -24.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721  -28.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <ID>
CHEBI:1427

> <NAME>
3-(3-hydroxyphenyl)propanoic acid

> <DEFINITION>
A monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3.

> <STAR>
3

> <SYNONYM>
Dihydro-3-coumaric acid; beta-(m-hydroxyphenyl)propionic acid; 3-(m-hydroxyphenyl)propionic acid; 3-(3-hydroxyphenyl)propionic acid; 3-(3-Hydroxy-phenyl)-propanoic acid

> <IUPAC_NAME>
3-(3-hydroxyphenyl)propanoic acid

> <FORMULA>
C9H10O3

> <MASS>
166.17390

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
OC(=O)CCc1cccc(O)c1

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

> <INCHIKEY>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
621-54-5

> <REAXYS_REGISTRY_NUMBER>
1947445

> <CHEMIDPLUS>
621-54-5

> <KEGG_COMPOUND_ACCESSION>
C11457

> <METACYC_ACCESSION>
3-HYDROXYPHENYL-PROPIONATE

> <NIST_CHEMISTRY_WEBBOOK>
621-54-5

> <PUBMED_CITATION>
19537710

$$$$