Mrv1652309121709242D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04074

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

> <INCHI_KEY>
QHKABHOOEWYVLI-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.043255629982493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-oxobutanoic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
1.3093960786666665

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3715855069017753

> <JCHEM_PKA_STRONGEST_BASIC>
-9.71868553071473

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.191100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ketoisovalerate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04074

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-Ketoisovalerate

> <SYNONYMS>
2-Keto-3-methylbutyric acid; 2-Ketoisovaleric acid; 2-Ketovaline; 2-Oxo-3-methylbutanoic acid; 3-Methyl-2-oxobutanoate; 3-Methyl-2-oxobutanoic acid; 3-Methyl-2-oxobutyric acid; alpha-Ketovaline; Dimethylpyruvic acid; Isopropylglyoxylic acid; α-keto-isovaleric acid; α-oxo-β-methylbutyricacid; α-oxoisovaleric acid

> <SALTS>
Calcium alpha-Ketoisovalerate

$$$$