Mrv1652309042000012D          

  9  8  0  0  0  0            999 V2000
10026.389310026.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.106610026.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.820210026.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.535810026.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.106610027.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.674710026.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.960110026.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.674710027.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.389310025.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4424

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
JVQYSWDUAOAHFM-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.092337840641136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.7539647436666668

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5188639238905273

> <JCHEM_PKA_STRONGEST_BASIC>
-9.724255725220358

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.792099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4424

> <NAME>
3-Methyl-2-oxovaleric acid

> <CAS>
1460-34-0

> <SYNONYMS>
(3R)-3-Methyl-2-oxopentanoate; (3R)-3-Methyl-2-oxopentanoic acid; (R)-3-methyl-2-oxopentanoate; (R)-3-methyl-2-oxopentanoic acid; (S)-3-methyl-2-oxopentanoate; (S)-3-methyl-2-oxopentanoic acid; 2-Keto-3-methylvalerate; 2-Keto-3-methylvaleric acid; 2-Oxo-3-methyl-N-valerate; 2-Oxo-3-methyl-N-valeric acid; 2-Oxo-3-methylpentanoate; 2-Oxo-3-methylpentanoic acid; 2-Oxo-3-methylvalerate; 2-Oxo-3-methylvaleric acid; 2-Oxoisoleucine; 2-Oxokolavenate; 2-Oxokolavenic acid; 3-Methyl-2-oxo-pentanoate; 3-Methyl-2-oxo-pentanoic acid; 3-Methyl-2-oxo-Valerate; 3-Methyl-2-oxo-Valeric acid; 3-Methyl-2-oxopentanoate; 3-Methyl-2-oxopentanoic acid; 3-Methyl-2-oxovalerate; 3-Methyl-2-oxovaleric; a-Keto-b-Methyl-N-valerate; a-Keto-b-Methyl-N-valeric acid; a-Keto-b-methylvalerate; a-Keto-b-methylvaleric acid; a-Oxo-b-methyl-N-valerate; a-Oxo-b-methyl-N-valeric acid; a-Oxo-b-methylvalerate; a-Oxo-b-methylvaleric acid; alpha-Keto-beta-Methyl-N-valerate; alpha-Keto-beta-Methyl-N-valeric acid; alpha-Keto-beta-methylvalerate; alpha-Keto-beta-methylvaleric acid; alpha-Oxo-beta-methyl-N-valerate; alpha-Oxo-beta-methyl-N-valeric acid; alpha-Oxo-beta-methylvalerate; alpha-Oxo-beta-methylvaleric acid

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

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