Mrv1652305261923572D          

  8  7  0  0  0  0            999 V2000
10000.646310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.361410000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.074610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.773710001.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.949110001.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.931810000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.217510000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.931810001.2792    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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4263

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
AXFYFNCPONWUHW-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.74803117886822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.10642933099999986

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.417396678218886

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.554638714853443

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7419355220135504

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.1023

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyisovaleric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4263

> <NAME>
3-Hydroxyisovaleric acid

> <CAS>
625-08-1

> <SYNONYMS>
3-Hydroxy-3-methyl-Butanoate; 3-Hydroxy-3-methyl-Butanoic acid; 3-Hydroxy-3-methyl-Butyric acid; 3-Hydroxy-3-methylbutanoate; 3-Hydroxy-3-methylbutanoic acid; 3-Hydroxy-3-methylbutyrate; 3-Hydroxy-3-methylbutyric acid; 3-Hydroxy-isovaleric acid; 3-Hydroxyisovalerate; 3-OH-isovaleric acid; B-Hydroxy-b-methylbutyrate; B-Hydroxy-b-methylbutyric acid; B-Hydroxyisovalerate; B-Hydroxyisovaleric acid; beta-Hydroxy-beta-methylbutyrate; beta-Hydroxy-beta-methylbutyric acid; beta-Hydroxyisovalerate; beta-Hydroxyisovaleric acid

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

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