CDK     1018121544

 15 15  0  0  0  0  0  0  0  0999 V2000
   16.4667   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7542   -6.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917   -6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0375   -6.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917   -7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6042   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4625   -5.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6042   -8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1792   -6.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792   -8.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1782   -7.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4632   -8.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
  4  2  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6  8  2  0  0  0  0 
  7  1  2  0  0  0  0 
  8  4  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10  3  1  0  0  0  0 
 11  1  1  0  0  0  0 
 12  8  1  0  0  0  0 
 13  5  1  0  0  0  0 
  3  5  2  0  0  0  0 
 11 14  1  0  0  0  0 
  2  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:69656

> <NAME>
Caffeic acid ethyl ester

> <DEFINITION>
A natural product found in Solanum campaniforme. 

> <STAR>
2

> <SYNONYM>
Ethyl caffeate; 3,4-Dihydroxycinnamic acid ethyl ester

> <FORMULA>
C11H12O4

> <MASS>
208.21060

> <MONOISOTOPIC_MASS>
208.07356

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+

> <INCHIKEY>
WDKYDMULARNCIS-GQCTYLIASA-N

> <PUBMED_CITATION>
21962208

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