ChEBI
  Marvin  04191215402D          

 12 12  0  0  0  0            999 V2000
   10.7238  -27.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2961  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817  -25.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8672  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8672  -26.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1527  -27.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382  -26.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1527  -25.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0106  -25.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7251  -26.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0106  -24.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <ID>
CHEBI:32980

> <NAME>
phloretic acid

> <DEFINITION>
A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43113; CHEBI:8110; CHEBI:19934

> <SYNONYM>
Phloretinic acid; Phloretic acid; p-hydroxyphenylpropionic acid; p-Hydroxyhydrocinnamic acid; HYDROXYPHENYL PROPIONIC ACID; Dihydro-p-coumaric acid; desaminotyrosine; beta-(p-hydroxyphenyl)propionic acid; 4-Hydroxyphenylpropionic acid; 3-(p-hydroxyphenyl)propionic acid; 3-(4-Hydroxyphenyl)propionic acid

> <IUPAC_NAME>
3-(4-hydroxyphenyl)propanoic acid

> <FORMULA>
C9H10O3

> <MASS>
166.17390

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
OC(=O)CCc1ccc(O)cc1

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

> <INCHIKEY>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2209841

> <CAS_REGISTRY_NUMBER>
501-97-3

> <REAXYS_REGISTRY_NUMBER>
2209841

> <CHEMIDPLUS>
501-97-3

> <DRUGBANK_ACCESSION>
DB03897

> <KEGG_COMPOUND_ACCESSION>
C01744

> <KNAPSACK_ACCESSION>
C00029471

> <NIST_CHEMISTRY_WEBBOOK>
501-97-3

> <PDBECHEM_ACCESSION>
HPP

> <PUBMED_CITATION>
1623136; 16656273; 17190852; 19176242; 21109029; 21141880; 5354935; 6531939

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