Marvin  08290813082D          

  8  7  0  0  0  0            999 V2000
    0.7145   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0590    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  2  1  1  0  0  0  0
  7  2  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:50519

> <NAME>
sulfoacetic acid

> <DEFINITION>
A carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:34987; CHEBI:49876

> <SYNONYM>
sulphoacetic acid; sulfoethanoic acid; Sulfoacetic acid; Sulfoacetate; 2-sulfoacetic acid

> <IUPAC_NAME>
sulfoacetic acid

> <FORMULA>
C2H4O5S

> <MASS>
140.11616

> <MONOISOTOPIC_MASS>
139.97794

> <CHARGE>
0

> <SMILES>
OC(=O)CS(O)(=O)=O

> <INCHI>
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

> <INCHIKEY>
AGGIJOLULBJGTQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
123-43-3

> <GMELIN_REGISTRY_NUMBER>
82570

> <REAXYS_REGISTRY_NUMBER>
1764390

> <CHEMIDPLUS>
123-43-3

> <KEGG_COMPOUND_ACCESSION>
C14179

> <PDBECHEM_ACCESSION>
SAT

> <PUBMED_CITATION>
22689630

$$$$