Mrv0541 02241214262D          

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M  END
> <DATABASE_ID>
CHEM023537

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2

> <INCHI_KEY>
FBJQEBRMDXPWNX-UHFFFAOYSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.36740980859781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.963940020015963

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21596650587982

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486679661074923

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.74999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gentiotriose

> <CAS>
32590-17-3

> <SYNONYMS>
beta-D-Galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactose; Dextrantriose; Manninotriose

$$$$