Marvin  03251115542D          

  7  6  0  0  1  0            999 V2000
   10.3849   -6.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703   -6.4581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9560   -6.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993   -6.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849   -5.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703   -7.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415   -6.4581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
M  END
> <ID>
CHEBI:28580

> <NAME>
3-mercaptolactic acid

> <DEFINITION>
A (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1572; CHEBI:20102

> <SYNONYM>
L-3-mercaptolactic acid; 3-mercaptolactic acid; (R)-3-mercaptolactic acid; (R)-2-hydroxy-3-sulfanylpropanoic acid; (R)-2-hydroxy-3-mercaptopropanoic acid; (2R)-2-hydroxy-3-mercaptopropionic acid

> <IUPAC_NAME>
(2R)-2-hydroxy-3-sulfanylpropanoic acid

> <FORMULA>
C3H6O3S

> <MASS>
122.14300

> <MONOISOTOPIC_MASS>
122.00377

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1

> <INCHIKEY>
OLQOVQTWRIJPRE-REOHCLBHSA-N

> <REAXYS_REGISTRY_NUMBER>
5727206

> <KEGG_COMPOUND_ACCESSION>
C05823

> <PUBMED_CITATION>
1510716; 29108621; 3457523; 4003755

$$$$