Marvin  11121212312D          

 14 14  0  0  0  0            999 V2000
    8.5491   -8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071   -6.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9781   -8.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9781   -6.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2636   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2636   -7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360   -6.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491   -6.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360   -5.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5505   -6.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491   -8.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <ID>
CHEBI:27794

> <NAME>
isoferulic acid

> <DEFINITION>
A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6010; CHEBI:24888

> <SYNONYM>
Hesperetic acid; 3-Hydroxy-4-methoxycinnamic acid

> <IUPAC_NAME>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

> <FORMULA>
C10H10O4

> <MASS>
194.18400

> <MONOISOTOPIC_MASS>
194.05791

> <CHARGE>
0

> <SMILES>
COc1ccc(\C=C\C(O)=O)cc1O

> <INCHI>
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

> <INCHIKEY>
QURCVMIEKCOAJU-HWKANZROSA-N

> <CAS_REGISTRY_NUMBER>
537-73-5

> <REAXYS_REGISTRY_NUMBER>
2212760

> <CHEMIDPLUS>
537-73-5

> <DRUGBANK_ACCESSION>
DB07109

> <KEGG_COMPOUND_ACCESSION>
C10470

> <KNAPSACK_ACCESSION>
C00002752

> <PDBECHEM_ACCESSION>
4FE

> <PUBMED_CITATION>
18314290; 21937734; 21941899; 22770225

$$$$