Mrv0541 02241216532D          

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M  END
> <DATABASE_ID>
CHEM023574

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C1OC(O)(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/3C8H16O8/c9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6;9-1-3(11)4(12)6-5(13)7(14)8(15,2-10)16-6;9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h2*3-7,9-15H,1-2H2;3,5-11,13-16H,1-2H2

> <INCHI_KEY>
JDSQZKVRLZHBQF-UHFFFAOYSA-N

> <FORMULA>
C24H48O24

> <MOLECULAR_WEIGHT>
720.6235

> <EXACT_MASS>
720.253552464

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.538118784871475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5,6,7,8-heptahydroxyoctan-2-one; 2-(hydroxymethyl)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_LOGP>
-4.018669202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495437380708786

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.973150468989369

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118570300082

> <JCHEM_POLAR_SURFACE_AREA>
150.84

> <JCHEM_REFRACTIVITY>
48.285799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,5,6,7,8-heptahydroxyoctan-2-one; 2-(hydroxymethyl)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-glycero-L-galacto-Octulose

$$$$