Mrv0541 05061312292D          

 30 32  0  0  0  0            999 V2000
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
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 27  4  1  0  0  0  0
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 30 14  1  0  0  0  0
 30 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034357

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O13/c1-4-7(19)9(21)14(15(25)27-4)30-17-12(24)10(22)13(5(2)28-17)29-16-11(23)8(20)6(18)3-26-16/h4-25H,3H2,1-2H3

> <INCHI_KEY>
UQYIWBRIELHTMI-UHFFFAOYSA-N

> <FORMULA>
C17H30O13

> <MOLECULAR_WEIGHT>
442.4123

> <EXACT_MASS>
442.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
42.936262834639024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-3.750055633999999

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.972240433911836

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.234029175816687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806619776887

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
91.70010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxane-2,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
b-D-Xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-D-fucose

$$$$