Ketcher 08031612532D 1   1.00000     0.00000     0

 12 11  0     0  0            999 V2000
    8.7854  -24.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5362  -24.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9316  -25.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536  -25.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497  -23.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9316  -26.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3858  -25.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634  -24.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514  -26.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494  -26.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474  -26.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474  -27.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  7  2  1  0     0  0
  6  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 10 11  1  0     0  0
 10 12  1  0     0  0
M  CHG  2   7  -1   8  -1
M  END
> <ID>
CHEBI:28107

> <NAME>
2-isopropylmalate(2-)

> <DEFINITION>
A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1115; CHEBI:35129; CHEBI:19595

> <SYNONYM>
alpha-isopropylmalate; 3-hydroxy-4-methyl-3-carboxypentanoate; 3-carboxy-3-hydroxyisocaproate; 3-carboxy-3-hydroxy-4-methylpentanoate; 2-hydroxy-2-isopropylsuccinate

> <IUPAC_NAME>
2-hydroxy-2-(propan-2-yl)butanedioate

> <FORMULA>
C7H10O5

> <MASS>
174.152

> <MONOISOTOPIC_MASS>
174.05392

> <CHARGE>
-2

> <SMILES>
C(C(=O)[O-])C(C(=O)[O-])(O)C(C)C

> <INCHI>
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2

> <INCHIKEY>
BITYXLXUCSKTJS-UHFFFAOYSA-L

> <METACYC_ACCESSION>
3-CARBOXY-3-HYDROXY-ISOCAPROATE

> <PUBMED_CITATION>
18682385; 20008079; 20824215

$$$$