Mrv1652303062020382D          

 11 10  0  0  0  0            999 V2000
 9999.998910000.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7136 9999.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.431410000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1451 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.431410001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7136 9998.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2842 9999.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.569510000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8548 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.569510001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.998910001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029169

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]([C@H](O)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-3(6(10)11)4(7)2-5(8)9/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m0/s1

> <INCHI_KEY>
JJSWRLIXMHKPEW-IUYQGCFVSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.141

> <EXACT_MASS>
162.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.755952341747474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-hydroxy-2-methylpentanedioic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.48583163099999993

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.41710393217083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6586210109284365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.044241639393003

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
34.074

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-hydroxy-2-methylpentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0029169

> <GENERIC_NAME>
3-Hydroxy-2-methylglutaric acid

> <SYNONYMS>
3-Hydroxy-2-methylglutaric acid

$$$$