Marvin  11100611482D          

  9  8  0  0  1  0            999 V2000
    1.7862   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  4  1  0  0  0  0
  8  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  6  0  0  0
M  CHG  1   1  -1
M  END
> <ID>
CHEBI:32604

> <NAME>
L-isoleucinate

> <DEFINITION>
The L-enantiomer of isoleucinate.

> <STAR>
3

> <SYNONYM>
L-isoleucine anion; (2S,3S)-2-amino-3-methylpentanoate

> <IUPAC_NAME>
L-isoleucinate

> <FORMULA>
C6H12NO2

> <MASS>
130.16502

> <MONOISOTOPIC_MASS>
130.08735

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1

> <INCHIKEY>
AGPKZVBTJJNPAG-WHFBIAKZSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
4660432

> <GMELIN_REGISTRY_NUMBER>
1064207

> <REAXYS_REGISTRY_NUMBER>
4660432

$$$$