Mrv1652305261923572D          

 11 10  0  0  0  0            999 V2000
 9999.2905 9997.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5756 9998.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8608 9997.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1459 9998.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4310 9997.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1459 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9892 9999.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1638 9999.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0084 9998.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7223 9997.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0084 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4262

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
NPOAOTPXWNWTSH-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.545141112043254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.7482412409999999

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.435120601836896

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6777896096277964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0082279564358467

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
34.1377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meglutol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4262

> <NAME>
3-Hydroxymethylglutaric acid

> <CAS>
503-49-1

> <SYNONYMS>
3-Hydroxy-3-methyl-Glutaric acid; 3-Hydroxy-3-methylglutarate; 3-Hydroxy-3-methylglutaric acid; 3-Hydroxymethylglutarate; 3-Methyl-3-hydroxyglutarate; 3-Methyl-3-hydroxyglutaric acid; b-Hydroxy-b-methylglutarate; b-Hydroxy-b-methylglutaric acid; beta-Hydroxy-beta-methylglutarate; beta-Hydroxy-beta-methylglutaric acid; CB 337; Dicrotalate; Dicrotalic acid

> <TYPES>
Organic Compound; Metabolite; Animal Toxin; Natural Compound; Hypolipidemic Agent

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