Ketcher 08091615132D 1   1.00000     0.00000     0

 12 11  0     0  0            999 V2000
    8.4015   -5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676   -4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336   -5.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996   -4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   -5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7317   -4.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   -6.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996   -3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   -3.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   -2.3664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7317   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676   -3.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
  4  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  2 12  2  0     0  0
M  CHG  1   6  -1
M  END
> <ID>
CHEBI:132957

> <NAME>
N-acetylmethioninate

> <DEFINITION>
A monocarboxylic acid anion that is the conjugate base of N-acetylmethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
N-acetylmethionine(1-); N-Ac-Met(1-); Ac-Met(1-)

> <IUPAC_NAME>
2-acetamido-4-(methylsulfanyl)butanoate

> <FORMULA>
C7H12NO3S

> <MASS>
190.241

> <MONOISOTOPIC_MASS>
190.05434

> <CHARGE>
-1

> <SMILES>
CC(NC(C([O-])=O)CCSC)=O

> <INCHI>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1

> <INCHIKEY>
XUYPXLNMDZIRQH-UHFFFAOYSA-M

$$$$