Marvin  01310810342D          

 13 13  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
   -0.7145   -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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   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
   -1.4290    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  4 12  2  0  0  0  0
 12  5  1  0  0  0  0
  5  2  2  0  0  0  0
  9  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:48400

> <NAME>
3-(3,4-dihydroxyphenyl)propanoic acid

> <DEFINITION>
A monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4556

> <SYNONYM>
hydrocaffeic acid; dihydrocaffeic acid; 3-(3,4-dihydroxyphenyl)propionic acid; 3,4-dihydroxyphenylpropionic acid; 3,4-dihydroxyhydrocinnamic acid; 3,4-dihydroxydihydrocinnamic acid; 3,4-dihydroxybenzenepropionic acid; 3,4-dihydroxybenzenepropanoic acid; 3,4-dihydroxy-beta-phenylpropionic acid

> <IUPAC_NAME>
3-(3,4-dihydroxyphenyl)propanoic acid

> <FORMULA>
C9H10O4

> <MASS>
182.17330

> <MONOISOTOPIC_MASS>
182.05791

> <CHARGE>
0

> <SMILES>
OC(=O)CCc1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

> <INCHIKEY>
DZAUWHJDUNRCTF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2213449

> <CAS_REGISTRY_NUMBER>
1078-61-1

> <GMELIN_REGISTRY_NUMBER>
482169

> <REAXYS_REGISTRY_NUMBER>
2213449

> <CHEMIDPLUS>
1078-61-1

> <KEGG_COMPOUND_ACCESSION>
C10447

> <KNAPSACK_ACCESSION>
C00002735

> <PUBMED_CITATION>
15607645; 22490054; 23904092

$$$$