Ketcher 10171614222D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   13.0076  -13.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0076  -14.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8707  -15.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -14.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -13.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8707  -13.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6148  -13.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4779  -13.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3542  -13.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4780  -14.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8707  -16.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1446  -15.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9957  -16.7890    0.0000 C   0  0  0  0  0  0  0  0  0  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
  1  6  1  0     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  8 10  2  0     0  0
  3 11  1  0     0  0
  2 12  1  0     0  0
 11 13  1  0     0  0
M  CHG  1   9  -1
M  END
> <ID>
CHEBI:133744

> <NAME>
homovanillate

> <DEFINITION>
A  hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid.

> <STAR>
3

> <SYNONYM>
3-methoxy-4-hydroxyphenylacetate

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

> <FORMULA>
C9H9O4

> <MASS>
181.166

> <MONOISOTOPIC_MASS>
181.05063

> <CHARGE>
-1

> <SMILES>
C1=C(C(=CC(=C1)CC([O-])=O)OC)O

> <INCHI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/p-1

> <INCHIKEY>
QRMZSPFSDQBLIX-UHFFFAOYSA-M

$$$$