Marvin  09271112182D          

 10  9  0  0  1  0            999 V2000
    1.1908    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1833    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.1833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <ID>
CHEBI:62936

> <NAME>
homomethioninate

> <DEFINITION>
The α-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group.

> <STAR>
3

> <SYNONYM>
homomethionine anion

> <IUPAC_NAME>
5-(methylsulfanyl)norvalinate; 2-amino-5-(methylsulfanyl)pentanoate

> <FORMULA>
C6H12NO2S

> <MASS>
162.23000

> <MONOISOTOPIC_MASS>
162.05942

> <CHARGE>
-1

> <SMILES>
CSCCCC(N)C([O-])=O

> <INCHI>
InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1

> <INCHIKEY>
SFSJZXMDTNDWIX-UHFFFAOYSA-M

$$$$