Ketcher 06171515142D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   20.1133  -13.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1133  -14.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2607  -15.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3578  -14.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3578  -13.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2607  -13.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5051  -13.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5051  -15.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9660  -13.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8187  -13.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6714  -13.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5442  -13.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  5  7  1  0     0  0
  4  8  1  0     0  0
  1  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
M  END
> <ID>
CHEBI:31334

> <NAME>
(E)-caffeyl alcohol

> <DEFINITION>
A caffeyl alcohol in which the double bond has E geochemistry.

> <STAR>
3

> <SYNONYM>
Caffeyl alcohol; 3,4-dihydroxycinnamyl alcohol; (E)-caffeyl alcohol

> <IUPAC_NAME>
4-[(1E)-3-hydroxyprop-1-en-1-yl]benzene-1,2-diol

> <FORMULA>
C9H10O3

> <MASS>
166.17390

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
OC\C=C\c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+

> <INCHIKEY>
ZCKDCRKBURQZPT-OWOJBTEDSA-N

> <REAXYS_REGISTRY_NUMBER>
2042377

> <PUBMED_CITATION>
14745009

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