Ketcher 10141616282D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
   12.1289   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289   -8.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2629   -9.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968   -8.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628   -7.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949   -7.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8609   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7270   -7.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308   -9.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308   -7.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7270   -6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5930   -7.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  1  8  1  0     0  0
  4 11  1  0     0  0
  7 12  1  0     0  0
  5 12  1  0     0  0
 10 13  2  0     0  0
 10 14  1  0     0  0
M  CHG  1  14  -1
M  END
> <ID>
CHEBI:133751

> <NAME>
dihydroferulate

> <DEFINITION>
A monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
dihydroferulate; dihydroconiferylate; 3-(4-hydroxy-3-methoxyphenyl)propionate

> <IUPAC_NAME>
3-(4-hydroxy-3-methoxyphenyl)propanoate

> <FORMULA>
C10H11O4

> <MASS>
195.192

> <MONOISOTOPIC_MASS>
195.06628

> <CHARGE>
-1

> <SMILES>
C=1(C=C(C(=CC1)O)OC)CCC(=O)[O-]

> <INCHI>
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)/p-1

> <INCHIKEY>
BOLQJTPHPSDZHR-UHFFFAOYSA-M

$$$$