Marvin  11280717462D          

 12 11  0  0  0  0            999 V2000
   -0.3572    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  1  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
   -1.0717   -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  5  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0635    1.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0663   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  1  0  0  0
  2  3  1  0  0  0  0
  7  3  2  0  0  0  0
  4  1  1  0  0  0  0
  8  4  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
> <ID>
CHEBI:17214

> <NAME>
(2S)-2-isopropyl-3-oxosuccinate(2-)

> <DEFINITION>
A dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19975; CHEBI:11765

> <SYNONYM>
(2S)-2-isopropyl-3-oxosuccinate

> <IUPAC_NAME>
(2S)-3-oxo-2-(propan-2-yl)butanedioate

> <FORMULA>
C7H8O5

> <MASS>
172.13542

> <MONOISOTOPIC_MASS>
172.03827

> <CHARGE>
-2

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

> <INCHI>
InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1

> <INCHIKEY>
HIIZAGQWABAMRR-BYPYZUCNSA-L

> <METACYC_ACCESSION>
CPD-7100

$$$$