Mrv1652310011600292D          

 11 10  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000355

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-3-4(1-5(8)9)2-6(10)11/h4,7H,1-3H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
IEPDKRIDROAXQP-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.141

> <EXACT_MASS>
162.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.655391355807303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)pentanedioic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.025620092666667

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.46989059804287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.712579826731141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6106662413234503

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
34.5383

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxymethylglutaric acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000355

> <GENERIC_NAME>
3-Hydroxymethylglutaric acid

> <SYNONYMS>
3-hydroxy-3-methyl-Glutaric acid; 3-Hydroxy-3-methylglutarate; 3-Hydroxy-3-methylglutaric acid; 3-Hydroxymethylglutarate; 3-Hydroxymethylglutaric acid; 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

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