Marvin  11280718132D          

 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  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  0  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  END
> <ID>
CHEBI:1467

> <NAME>
(2S)-2-isopropyl-3-oxosuccinic acid

> <DEFINITION>
An oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group.

> <STAR>
3

> <SYNONYM>
3-Carboxy-4-methyl-2-oxopentanoate; (2S)-2-Isopropyl-3-oxosuccinate; (2S)-2-(1-methylethyl)-3-oxobutanedioic acid

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

> <FORMULA>
C7H10O5

> <MASS>
174.15130

> <MONOISOTOPIC_MASS>
174.05282

> <CHARGE>
0

> <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)/t4-/m0/s1

> <INCHIKEY>
HIIZAGQWABAMRR-BYPYZUCNSA-N

> <REAXYS_REGISTRY_NUMBER>
1723841

> <KEGG_COMPOUND_ACCESSION>
C04236

$$$$