ChEBI
  Marvin  05110715532D          

 10  9  0  0  0  0            999 V2000
   10.6511   -6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403   -5.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370   -7.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4761   -6.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6580   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6478   -8.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -7.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -8.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -8.0672    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.2978   -8.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:27894

> <NAME>
glycerone sulfate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5455; CHEBI:24357

> <SYNONYM>
Glycerone sulfate; Dihydroxyacetone sulfate; dihydroxyacetone monosulfate

> <IUPAC_NAME>
3-hydroxy-2-oxopropyl hydrogen sulfate

> <FORMULA>
C3H6O6S

> <MASS>
170.14214

> <MONOISOTOPIC_MASS>
169.98851

> <CHARGE>
0

> <SMILES>
OCC(=O)COS(O)(=O)=O

> <INCHI>
InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)

> <INCHIKEY>
ZHFQGMZFDJMJMH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4390269

> <KEGG_COMPOUND_ACCESSION>
C02543

$$$$