Mrv1533005141521352D
11 10 0 0 0 0 999 V2000
2.4750 1.4289 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 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.1434 0.0000 O 0 5 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
1.9520 0.3020 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 5 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 2 0 0 0 0
3 5 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
M CHG 2 5 -1 11 -1
M END
> <DATABASE_ID>
FDB030111
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C([O-])=O)C(C)(O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2
> <INCHI_KEY>
WTIIULQJLZEHGZ-UHFFFAOYSA-L
> <FORMULA>
C6H8O5
> <MOLECULAR_WEIGHT>
160.126
> <EXACT_MASS>
160.038270517
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
13.64170415113749
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxy-2,3-dimethylbutanedioate
> <ALOGPS_LOGP>
-0.08
> <JCHEM_LOGP>
-0.1378892636666666
> <ALOGPS_LOGS>
-0.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.402319009058225
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5013361723320924
> <JCHEM_PKA_STRONGEST_BASIC>
-4.053853431713915
> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001
> <JCHEM_REFRACTIVITY>
55.8372
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.71e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylmalate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030111
> <GENERIC_NAME>
(2R,3S)-2,3-dimethylmalate
$$$$