Mrv0541 05061306532D          

 26 27  0  0  0  0            999 V2000
   -3.5316   -8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7479   -5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
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 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011056

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3

> <INCHI_KEY>
IXOASERJLNPXSS-UHFFFAOYSA-N

> <FORMULA>
C15H28O11

> <MOLECULAR_WEIGHT>
384.3762

> <EXACT_MASS>
384.163161738

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.407822917470654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-3.4228637369999997

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.316062559501521

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70430958499943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0131777260296753

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
82.47470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011056

> <GENERIC_NAME>
2,3-Butanediol apiosylglucoside

$$$$