ChEBI
  Marvin  09300514342D          

 12 12  0  0  0  0            999 V2000
    8.9248   -6.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411   -6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145   -6.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411   -5.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012   -6.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291   -5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3575   -5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694   -5.6262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3575   -4.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128   -5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -5.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   -5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <ID>
CHEBI:16632

> <NAME>
vanillate

> <DEFINITION>
A methoxybenzoate that is the conjugate base of vanillic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46315; CHEBI:15301; CHEBI:27277

> <SYNONYM>
vanillate; 4-HYDROXY-3-METHOXYBENZOATE

> <IUPAC_NAME>
4-hydroxy-3-methoxybenzoate

> <FORMULA>
C8H7O4

> <MASS>
167.13878

> <MONOISOTOPIC_MASS>
167.03498

> <CHARGE>
-1

> <SMILES>
COc1cc(ccc1O)C([O-])=O

> <INCHI>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1

> <INCHIKEY>
WKOLLVMJNQIZCI-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
6504377

> <REAXYS_REGISTRY_NUMBER>
6504377

> <DRUGBANK_ACCESSION>
DB08711

> <KEGG_COMPOUND_ACCESSION>
C06672

> <PDBECHEM_ACCESSION>
VNL

$$$$