Mrv0541 09061400512D
13 12 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
13 6 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000988
> <DATABASE_NAME>
M2MDB
> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)
> <INCHI_KEY>
RGHNJXZEOKUKBD-UHFFFAOYSA-N
> <FORMULA>
C6H12O7
> <MOLECULAR_WEIGHT>
196.1553
> <EXACT_MASS>
196.058302738
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
16.825475885169475
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanoic acid
> <ALOGPS_LOGP>
-2.57
> <JCHEM_LOGP>
-3.4097443106666665
> <ALOGPS_LOGS>
-0.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.593710458724516
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547
> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365
> <JCHEM_POLAR_SURFACE_AREA>
138.45
> <JCHEM_REFRACTIVITY>
38.270999999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
magnesium gluconate anhydrous
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20140
> <GENERIC_NAME>
D-Galactonate
$$$$