Ketcher 10171715542D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    0.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0     0  0
  3  4  1  0     0  0
  5  1  1  0     0  0
  2  5  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  2  7  1  0     0  0
  8  9  2  0     0  0
  6  9  1  0     0  0
  9 10  1  0     0  0
  2 11  1  0     0  0
  3 12  1  0     0  0
  4 13  1  0     0  0
M  CHG  1  10  -1
M  END
> <ID>
CHEBI:138056

> <NAME>
2,4,5-trihydroxyphenylacetate

> <DEFINITION>
A monocarboxylic acid anion that is the conjugate base of 2,4,5-trihydroxyphenylacetic acid, obtained by deprotonation of the carboxy group; major microspecies at pH 7.3.

> <STAR>
3

> <SYNONYM>
2,4,5-trihydroxyphenylacetate

> <IUPAC_NAME>
(2,4,5-trihydroxyphenyl)acetate

> <FORMULA>
C8H7O5

> <MASS>
183.138

> <MONOISOTOPIC_MASS>
183.02990

> <CHARGE>
-1

> <SMILES>
C1=C(C(=CC(=C1CC(=O)[O-])O)O)O

> <INCHI>
InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)/p-1

> <INCHIKEY>
FKWSAXDBQYTQDO-UHFFFAOYSA-M

> <PUBMED_CITATION>
17189487

$$$$