(2S,3S)-2-azaniumyl-3-methylbutanedioate
  CDK    2/12/10,15:28

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  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    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   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    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0 
  2  1  1  0  0  0  0 
  2 10  1  1  0  0  0 
  1  3  1  0  0  0  0 
  4  8  2  0  0  0  0 
  4  5  1  0  0  0  0 
  6  2  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  9  1  1  0  0  0 
M  CHG  1   3  -1
M  CHG  1   5  -1
M  CHG  1  10   1
M  END
> <ID>
CHEBI:58724

> <NAME>
threo-3-methyl-L-aspartate(1-)

> <DEFINITION>
Conjugate base of threo-3-methyl-L-aspartic acid.

> <STAR>
3

> <SYNONYM>
(2S,3S)-3-methyl-L-aspartate

> <IUPAC_NAME>
(2S,3S)-2-azaniumyl-3-methylbutanedioate

> <FORMULA>
C5H8NO4

> <MASS>
146.12130

> <MONOISOTOPIC_MASS>
146.04588

> <CHARGE>
-1

> <SMILES>
C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O

> <INCHI>
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1

> <INCHIKEY>
LXRUAYBIUSUULX-HRFVKAFMSA-M

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