193368
  CDK     1106201723

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.5080   -1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0 
  1  9  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3 10  2  0  0  0  0 
  5 11  2  0  0  0  0 
  6  8  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:165872

> <NAME>
N-Acetylmethionine sulfoxide

> <STAR>
2

> <IUPAC_NAME>
2-acetamido-4-methylsulinylbutanoic acid

> <FORMULA>
C7H13NO4S

> <MASS>
207.240

> <MONOISOTOPIC_MASS>
207.05653

> <CHARGE>
0

> <SMILES>
S(=O)(CCC(NC(=O)C)C(O)=O)C

> <INCHI>
InChI=1S/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)

> <INCHIKEY>
NPIMMZJBURSMON-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3054-51-1

> <CHEMIDPLUS>
3054-51-1

$$$$