Marvin  11290722582D          

 12 12  0  0  0  0            999 V2000
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  0  0  0  0
  3  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  3  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <ID>
CHEBI:16169

> <NAME>
homogentisate

> <DEFINITION>
A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11452; CHEBI:14410; CHEBI:24615

> <SYNONYM>
homogentisate

> <IUPAC_NAME>
(2,5-dihydroxyphenyl)acetate

> <FORMULA>
C8H7O4

> <MASS>
167.13878

> <MONOISOTOPIC_MASS>
167.03498

> <CHARGE>
-1

> <SMILES>
Oc1ccc(O)c(CC([O-])=O)c1

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

> <INCHIKEY>
IGMNYECMUMZDDF-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3668593

> <REAXYS_REGISTRY_NUMBER>
3668593

> <KEGG_COMPOUND_ACCESSION>
C00544

$$$$