Ketcher 02232216492D 1   1.00000     0.00000     0

 12 11  0     0  0            999 V2000
    9.7840   -4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0613   -4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -5.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6530   -3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -2.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -4.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -2.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302   -5.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0613   -5.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -5.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  6  1  1  0     0  0
  5  1  2  0     0  0
  3  2  1  0     0  0
  2  9  1  1     0  0
  4  3  1  0     0  0
  3 11  1  6     0  0
  8  4  1  0     0  0
  7  4  2  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
M  END
> <ID>
CHEBI:43468

> <NAME>
(2R,3S)-3-isopropylmalic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:35122; CHEBI:43465

> <SYNONYM>
3-Isopropylmalate; 3-Carboxy-2-hydroxy-4-methylpentanoate; 2-D-threo-hydroxy-3-carboxyisocaproic acid; 2-D-threo-Hydroxy-3-carboxy-isocaproate; (2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid; (2R,3S)-2-hydroxy-3-isopropylsuccinic acid

> <IUPAC_NAME>
(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid

> <FORMULA>
C7H12O5

> <MASS>
176.168

> <MONOISOTOPIC_MASS>
176.06847

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

> <INCHIKEY>
RNQHMTFBUSSBJQ-CRCLSJGQSA-N

> <KEGG_COMPOUND_ACCESSION>
C04411

> <KNAPSACK_ACCESSION>
C00019691

> <PDBECHEM_ACCESSION>
IPM

$$$$