Marvin  04291317002D          

 14 14  0  0  0  0            999 V2000
   10.4766   -4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1908   -3.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9061   -5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1918   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771   -5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7629   -5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -4.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6198   -3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0487   -3.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7631   -4.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4776   -3.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1920   -4.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4776   -3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <ID>
CHEBI:73346

> <NAME>
trans-coumaryl acetate

> <DEFINITION>
A phenylpropanoid that is trans-p-coumaryl alcohol in which the hydrogen from the allylic hydroxy group is replaced by an acetyl group.

> <STAR>
3

> <SYNONYM>
trans-p-hydroxycinnamyl acetate; (E)-coumaryl acetate; (2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl acetate

> <FORMULA>
C11H12O3

> <MASS>
192.21120

> <MONOISOTOPIC_MASS>
192.07864

> <CHARGE>
0

> <SMILES>
CC(=O)OC\C=C\c1ccc(O)cc1

> <INCHI>
InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+

> <INCHIKEY>
UUEPXFWSBUIUAZ-NSCUHMNNSA-N

> <REAXYS_REGISTRY_NUMBER>
9479644

> <KEGG_COMPOUND_ACCESSION>
C20465

> <METACYC_ACCESSION>
CPD-12215

> <PUBMED_CITATION>
18987218

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