Mrv0541 02071409432D          

  9  8  0  0  0  0            999 V2000
    7.1321   -5.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -5.3004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -5.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   -5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -4.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -5.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052   -4.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <ID>
CHEBI:77267

> <NAME>
3-sulfopropanediol

> <DEFINITION>
An alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group.

> <STAR>
3

> <SYNONYM>
2,3-Dihydroxypropanesulphonic acid; 2,3-Dihydroxy-1-propanesulfonic acid

> <IUPAC_NAME>
2,3-dihydroxypropane-1-sulfonic acid

> <FORMULA>
C3H8O5S

> <MASS>
156.15800

> <MONOISOTOPIC_MASS>
156.00924

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)

> <INCHIKEY>
YPFUJZAAZJXMIP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
10296-76-1

> <REAXYS_REGISTRY_NUMBER>
1763745

> <CHEMIDPLUS>
10296-76-1

> <METACYC_ACCESSION>
2-3-dihydroxypropane-1-sulfonate

$$$$