Mrv1533005021511012D
10 9 0 0 0 0 999 V2000
0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030296
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(C)(O)C(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
> <INCHI_KEY>
PDGXJDXVGMHUIR-UHFFFAOYSA-N
> <FORMULA>
C6H12O4
> <MOLECULAR_WEIGHT>
148.158
> <EXACT_MASS>
148.073558866
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
14.394533141567326
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3-dihydroxy-3-methylpentanoic acid
> <ALOGPS_LOGP>
-0.44
> <JCHEM_LOGP>
-0.2990653966666666
> <ALOGPS_LOGS>
0.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.109092933547867
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.930562552523404
> <JCHEM_PKA_STRONGEST_BASIC>
-3.320314291594766
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
33.9645
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.86e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-3-methylvalerate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030296
> <GENERIC_NAME>
2,3-dihydroxy-3-methylvalerate
$$$$