Mrv0541 05061312292D          

 29 31  0  0  0  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    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
   -5.0013    6.1875    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
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
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 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
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 22 10  1  0  0  0  0
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 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
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 26  3  1  0  0  0  0
 26 15  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  1  0  0  0  0
 28 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021121

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O13/c1-4-12(28-15-10(22)7(19)5(17)3-26-15)9(21)11(23)16(27-4)29-13-8(20)6(18)2-25-14(13)24/h4-24H,2-3H2,1H3

> <INCHI_KEY>
YRPDOTZSNIEQMF-UHFFFAOYSA-N

> <FORMULA>
C16H28O13

> <MOLECULAR_WEIGHT>
428.3857

> <EXACT_MASS>
428.152990982

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
40.452222342277636

> <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)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-4.166630658666666

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.981969869748443

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.24135059482824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806619776887

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
87.28130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021121

> <GENERIC_NAME>
b-D-Xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-L-arabinose

$$$$