Marvin  04041209562D          

  9  8  0  0  0  0            999 V2000
    9.5707   -4.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -5.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2851   -5.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8561   -5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8561   -6.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417   -5.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417   -4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273   -5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417   -6.9488    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  6  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <ID>
CHEBI:64348

> <NAME>
N-methylvaline

> <DEFINITION>
An N-methylamino acid that is the N-methyl derivative of valine.

> <STAR>
3

> <SYNONYM>
MeVal; methylvaline; (S/R)-N-methylvaline

> <IUPAC_NAME>
N-methylvaline

> <FORMULA>
C6H13NO2

> <MASS>
131.17290

> <MONOISOTOPIC_MASS>
131.09463

> <CHARGE>
0

> <SMILES>
CNC(C(C)C)C(O)=O

> <INCHI>
InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)

> <INCHIKEY>
AKCRVYNORCOYQT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2566-32-7

> <REAXYS_REGISTRY_NUMBER>
1721711

$$$$