Mrv0541 05061310422D          

 28 30  0  0  0  0            999 V2000
    5.9493   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055    0.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793    1.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    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
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
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 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
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 24 13  1  0  0  0  0
 25  1  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 14  1  0  0  0  0
 27  6  1  0  0  0  0
 27 15  1  0  0  0  0
 28 12  1  0  0  0  0
 28 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032201

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C(OC2C(O)COC(O)C2O)OC1COC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O13/c16-4-1-25-14(9(20)7(4)18)26-3-6-8(19)10(21)15(27-6)28-12-5(17)2-24-13(23)11(12)22/h4-23H,1-3H2

> <INCHI_KEY>
RBNRMSRJWILJMU-UHFFFAOYSA-N

> <FORMULA>
C15H26O13

> <MOLECULAR_WEIGHT>
414.3591

> <EXACT_MASS>
414.137340918

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3940034271736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-4.583205683333333

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.988609447301018

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.228542490329442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
82.86250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose

> <CAS>
7268-42-0

$$$$