Marvin  03060722372D          

  9  8  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <ID>
CHEBI:16345

> <NAME>
3-sulfino-L-alanine

> <DEFINITION>
The organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8973; CHEBI:21271; CHEBI:41618; CHEBI:11888; CHEBI:1664; CHEBI:11889

> <SYNONYM>
L-Cysteinesulfinic acid; 3-Sulphino-L-alanine; 3-SULFINOALANINE; 3-Sulfinoalanine; 3-Sulfino-L-alanine; (2R)-2-amino-3-sulfinopropanoic acid

> <IUPAC_NAME>
3-sulfino-L-alanine

> <FORMULA>
C3H7NO4S

> <MASS>
153.15802

> <MONOISOTOPIC_MASS>
153.00958

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

> <INCHIKEY>
ADVPTQAUNPRNPO-REOHCLBHSA-N

> <CAS_REGISTRY_NUMBER>
1115-65-7

> <REAXYS_REGISTRY_NUMBER>
1724100

> <CHEMIDPLUS>
1115-65-7

> <DRUGBANK_ACCESSION>
DB02153

> <KEGG_COMPOUND_ACCESSION>
C00606

> <PDBECHEM_ACCESSION>
CSD

> <WIKIPEDIA_ACCESSION>
Cysteine_sulfinic_acid

> <PUBMED_CITATION>
18559081; 19885389; 7978266

$$$$