CDK     1018121544

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.0673  -24.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832  -25.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949  -24.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107  -25.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266  -24.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383  -25.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383  -26.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542  -26.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266  -26.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107  -26.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514  -25.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397  -24.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761  -25.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920  -24.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079  -25.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196  -24.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354  -25.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354  -26.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196  -23.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354  -23.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079  -23.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079  -22.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196  -22.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920  -23.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514  -26.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 14 24  2  0  0  0  0 
 11 25  2  0  0  0  0 
  1 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:70105

> <NAME>
N-trans-sinapoyltyramine

> <DEFINITION>
A natural product found in Piper boehmeriaefolium. 

> <STAR>
2

> <SYNONYM>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <FORMULA>
C19H21NO5

> <MASS>
343.37370

> <MONOISOTOPIC_MASS>
343.14197

> <CHARGE>
0

> <SMILES>
COc1cc(cc(OC)c1O)\C=C\C(=O)NCCc1ccc(O)cc1

> <INCHI>
InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+

> <INCHIKEY>
IEDBNTAKVGBZEP-VMPITWQZSA-N

> <PUBMED_CITATION>
21158422

$$$$