Ketcher 07271513232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   11.3031   -8.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332   -4.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390   -6.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1691   -4.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0351   -5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3031   -6.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371   -4.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3031   -5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371   -6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710   -5.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9011   -4.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710   -6.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9011   -3.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371   -7.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050   -4.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7672   -5.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050   -6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0     0  0
  2 16  1  0     0  0
  3 17  1  0     0  0
  4 18  1  0     0  0
  5  6  2  0     0  0
  5  9  1  0     0  0
  6 12  1  0     0  0
  7  9  2  0     0  0
  7 10  1  0     0  0
  8  9  1  0     0  0
  8 11  2  0     0  0
 10 13  2  0     0  0
 10 15  1  0     0  0
 11 13  1  0     0  0
 11 16  1  0     0  0
 12 14  2  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
M  END
> <ID>
CHEBI:86898

> <NAME>
methyl-3,4,5-trimethoxy cinnamate

> <DEFINITION>
An alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol.

> <STAR>
3

> <SYNONYM>
3,4,5-trimethoxycinnamic acid methyl ester

> <IUPAC_NAME>
methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <FORMULA>
C13H16O5

> <MASS>
252.26310

> <MONOISOTOPIC_MASS>
252.09977

> <CHARGE>
0

> <SMILES>
COC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1

> <INCHI>
InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+

> <INCHIKEY>
KLXHCGFNNUQTEY-AATRIKPKSA-N

> <REAXYS_REGISTRY_NUMBER>
2700796

$$$$