Marvin  06280715262D          

  9  8  0  0  0  0            999 V2000
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  1  2  1  0  0  0  0
  7  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <ID>
CHEBI:38707

> <NAME>
3-carboxy-3-mercaptopropanoate

> <STAR>
3

> <IUPAC_NAME>
3-carboxy-3-sulfanylpropanoate

> <FORMULA>
C4H5O4S

> <MASS>
149.14610

> <MONOISOTOPIC_MASS>
148.99140

> <CHARGE>
-1

> <SMILES>
OC(=O)C(S)CC([O-])=O

> <INCHI>
InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1

> <INCHIKEY>
NJRXVEJTAYWCQJ-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
8141616

> <GMELIN_REGISTRY_NUMBER>
2186863

$$$$