Mrv1652309032023502D          

  8  7  0  0  0  0            999 V2000
10007.706010007.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.421410007.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.134810007.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.421410008.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.991310007.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.276510007.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.991310008.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.706010006.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4425

> <DATABASE_NAME>
t3db

> <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

> <T3DB_ID>
T3D4425

> <NAME>
Alpha-ketoisovaleric acid

> <CAS>
759-05-7

> <SYNONYMS>
2-Keto-3-Methylbutyrate; 2-Keto-3-Methylbutyric acid; 2-Ketoisovalerate; 2-Ketoisovaleric acid; 2-Ketoisvaleric acid; 2-Ketovaline; 2-Oxo-3-methyl-butyrate; 2-Oxo-3-methylbutanoate; 2-Oxo-3-methylbutanoic acid; 2-Oxo-3-methylbutyrate; 2-Oxo-3-methylbutyric acid; 2-Oxoisopentanoate; 2-Oxoisovalerate; 2-Oxoisovaleric acid; 3-Methyl-2-oxo-Butanoate; 3-Methyl-2-oxo-Butanoic acid; 3-Methyl-2-oxo-Butyrate; 3-Methyl-2-oxo-Butyric acid; 3-Methyl-2-oxobutanoate; 3-Methyl-2-oxobutanoic acid; 3-Methyl-2-oxobutinoate; 3-Methyl-2-oxobutinoic acid; 3-Methyl-2-oxobutyrate; 3-Methyl-2-oxobutyric acid; a-Keto-b-Methylbutyrate; a-Keto-b-Methylbutyric acid; a-Keto-Isovalerate; a-Keto-Isovaleric acid; a-Ketoisovalerate; a-Ketoisovaleric acid; a-Oxo-b-methylbutyrate; a-Oxo-b-methylbutyric acid; a-Oxoisovalerate; a-Oxoisovaleric acid; alpha-Keto-beta-Methylbutyrate; alpha-Keto-beta-Methylbutyric acid; alpha-Keto-Isovalerate; alpha-Keto-Isovaleric acid; alpha-Ketoisovalerate; Alpha-Ketoisovaleric acid; alpha-Ketoisovaleric acid; alpha-Ketovaline; alpha-Oxo-beta-methylbutyrate; alpha-Oxo-beta-methylbutyric acid; alpha-Oxoisovalerate; alpha-Oxoisovaleric acid; Dimethylpyruvate; Dimethylpyruvic acid; Isopropylglyoxylate; Isopropylglyoxylic acid; Ketovaline; α-Ketoisovalerate; α-Ketoisovaleric acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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