Mrv1533005141512232D
10 9 0 0 0 0 999 V2000
1.9520 -0.3020 0.0000 C 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
0.5230 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.1434 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 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 5 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
0.0000 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
6 10 1 0 0 0 0
M CHG 1 8 -1
M END
> <DATABASE_ID>
FDB030150
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(CO)C(O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1
> <INCHI_KEY>
OTOIIPJYVQJATP-UHFFFAOYSA-M
> <FORMULA>
C6H11O4
> <MOLECULAR_WEIGHT>
147.151
> <EXACT_MASS>
147.066282414
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
13.952621003062422
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,4-dihydroxy-3,3-dimethylbutanoate
> <ALOGPS_LOGP>
-0.34
> <JCHEM_LOGP>
-0.48710460333333305
> <ALOGPS_LOGS>
0.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.75748740826327
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.963302291289117
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7868824038873443
> <JCHEM_POLAR_SURFACE_AREA>
80.59
> <JCHEM_REFRACTIVITY>
44.8453
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.73e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3,3-dimethylbutanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030150
> <GENERIC_NAME>
(R)-pantoate
$$$$