Ketcher 08031612522D 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  END
> <ID>
CHEBI:28635

> <NAME>
2-isopropylmalic acid

> <DEFINITION>
A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11763; CHEBI:19667; CHEBI:11580

> <SYNONYM>
alpha-isopropylmalic acid; alpha-isopropylmalate; 3-carboxy-3-hydroxyisocaproic acid; 3-carboxy-3-hydroxy-4-methylpentanoic acid; 2-hydroxy-2-isopropylsuccinic acid; 2-hydroxy-2-(1-methylethyl)butanedioic acid

> <IUPAC_NAME>
2-hydroxy-2-(propan-2-yl)butanedioic acid

> <FORMULA>
C7H12O5

> <MASS>
176.167

> <MONOISOTOPIC_MASS>
176.06847

> <CHARGE>
0

> <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)

> <INCHIKEY>
BITYXLXUCSKTJS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3237-44-3

> <REAXYS_REGISTRY_NUMBER>
1707897

> <CHEMIDPLUS>
3237-44-3

> <PUBMED_CITATION>
17439666; 22770225

$$$$