Marvin  06190611002D          

 19 20  0  0  0  0            999 V2000
    1.7415   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -1.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  2  0  0  0  0
 18 12  1  0  0  0  0
 16 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10  9  2  0  0  0  0
  4 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3  7  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
  6 15  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  1  4  0  0  0
 18 19  1  4  0  0  0
M  END
> <ID>
CHEBI:27881

> <NAME>
resveratrol

> <DEFINITION>
A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11685; CHEBI:1366; CHEBI:19867

> <SYNONYM>
Resveratrol; 3,4',5-Trihydroxystilbene

> <IUPAC_NAME>
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <FORMULA>
C14H12O3

> <MASS>
228.24328

> <MONOISOTOPIC_MASS>
228.07864

> <CHARGE>
0

> <SMILES>
[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1

> <INCHI>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H

> <INCHIKEY>
LUKBXSAWLPMMSZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1912433

> <CAS_REGISTRY_NUMBER>
501-36-0

> <DRUGBANK_ACCESSION>
DB02709

> <KEGG_COMPOUND_ACCESSION>
C03582

> <LINCS_ACCESSION>
LSM-2557

> <PUBMED_CITATION>
12939617; 16461283

$$$$