Marvin  12030717132D          

 16 16  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  14  -1
M  END
> <ID>
CHEBI:30023

> <NAME>
trans-sinapate

> <DEFINITION>
A member of the class of cinnamates that is the conjugate base of trans-sinapic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26680; CHEBI:15085

> <SYNONYM>
Sinapate; 3,5-dimethoxy-4-hydroxycinnamate; (E)-sinapate

> <IUPAC_NAME>
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <FORMULA>
C11H11O5

> <MASS>
223.20204

> <MONOISOTOPIC_MASS>
223.06120

> <CHARGE>
-1

> <SMILES>
COc1cc(cc(OC)c1O)\C=C\C([O-])=O

> <INCHI>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+

> <INCHIKEY>
PCMORTLOPMLEFB-ONEGZZNKSA-M

$$$$