Marvin  11290721532D          

  8  7  0  0  0  0            999 V2000
    0.0000   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0589    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  5  2  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <ID>
CHEBI:17717

> <NAME>
sulfoacetaldehyde

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9345; CHEBI:11657; CHEBI:15140; CHEBI:26824

> <SYNONYM>
Sulfoacetaldehyde; 2-Sulfoacetaldehyde

> <IUPAC_NAME>
2-oxoethanesulfonic acid

> <FORMULA>
C2H4O4S

> <MASS>
124.11676

> <MONOISOTOPIC_MASS>
123.98303

> <CHARGE>
0

> <SMILES>
[H]C(=O)CS(O)(=O)=O

> <INCHI>
InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)

> <INCHIKEY>
JTJIXCMSHWPJJE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
32797-12-9

> <CHEMIDPLUS>
32797-12-9

> <KEGG_COMPOUND_ACCESSION>
C00593

> <KNAPSACK_ACCESSION>
C00000763

$$$$