Marvin  02010809022D          

 12 12  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 12  1  0  0  0  0
  1  3  2  0  0  0  0
  3 10  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
 11  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <ID>
CHEBI:17612

> <NAME>
(3,4-dihydroxyphenyl)acetate

> <DEFINITION>
A dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11697; CHEBI:11696; CHEBI:19889

> <SYNONYM>
homoprotocatechuate; 3,4-dihydroxyphenylacetate

> <IUPAC_NAME>
(3,4-dihydroxyphenyl)acetate

> <FORMULA>
C8H7O4

> <MASS>
167.13878

> <MONOISOTOPIC_MASS>
167.03498

> <CHARGE>
-1

> <SMILES>
Oc1ccc(CC([O-])=O)cc1O

> <INCHI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1

> <INCHIKEY>
CFFZDZCDUFSOFZ-UHFFFAOYSA-M

> <KEGG_COMPOUND_ACCESSION>
C01161

$$$$