Mrv0541 02241217212D          

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M  END
> <DATABASE_ID>
CHEM023575

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/3C9H18O9/c10-1-3(12)4(13)7-5(14)6(15)8(16)9(17,2-11)18-7;10-1-3(12)4(13)5(14)7-6(15)8(16)9(17,2-11)18-7;10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h2*3-8,10-17H,1-2H2;3,5-12,14-18H,1-2H2

> <INCHI_KEY>
DKEWTUYUAFDQSI-UHFFFAOYSA-N

> <FORMULA>
C27H54O27

> <MOLECULAR_WEIGHT>
810.7015

> <EXACT_MASS>
810.285246522

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.421523238959708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5,6,7,8,9-octahydroxynonan-2-one; 1-[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butane-1,2,3,4-tetrol; 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol

> <JCHEM_LOGP>
-4.649004144

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.394283712721887

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.021878305186865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742117352330775

> <JCHEM_POLAR_SURFACE_AREA>
171.07

> <JCHEM_REFRACTIVITY>
54.24829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,5,6,7,8,9-octahydroxynonan-2-one; 1-[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butane-1,2,3,4-tetrol; 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-erythro-L-galacto-Nonulose

$$$$