ChEBI
  Marvin  10120912102D          

 13 13  0  0  0  0            999 V2000
   15.2930  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5786  -16.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930  -15.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496  -16.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0075  -16.9965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4351  -15.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496  -15.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641  -15.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5785  -17.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206  -16.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206  -15.3464    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:53326

> <NAME>
3,4-dihydroxymandelate

> <DEFINITION>
A hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid.

> <STAR>
3

> <SYNONYM>
(3,4-dihydroxyphenyl)(hydroxy)acetate

> <IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-2-hydroxyacetate

> <FORMULA>
C8H7O5

> <MASS>
183.13820

> <MONOISOTOPIC_MASS>
183.02990

> <CHARGE>
-1

> <SMILES>
OC(C([O-])=O)c1ccc(O)c(O)c1

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

> <INCHIKEY>
RGHMISIYKIHAJW-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
10550858

> <REAXYS_REGISTRY_NUMBER>
10550858

$$$$