Marvin  04160817432D          

 10  9  0  0  1  0            999 V2000
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <ID>
CHEBI:17016

> <NAME>
L-methionine S-oxide

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6272; CHEBI:13142; CHEBI:21361

> <SYNONYM>
methionine S-oxide; L-methionine sulfoxide; L-Methionine S-oxide

> <IUPAC_NAME>
L-methionine S-oxide; (2S)-2-amino-4-(methylsulfinyl)butanoic acid

> <FORMULA>
C5H11NO3S

> <MASS>
165.21178

> <MONOISOTOPIC_MASS>
165.04596

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1

> <INCHIKEY>
QEFRNWWLZKMPFJ-YGVKFDHGSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1723794

> <CAS_REGISTRY_NUMBER>
3226-65-1

> <CHEMIDPLUS>
3226-65-1

> <KEGG_COMPOUND_ACCESSION>
C02989

$$$$