Mrv1533007131513502D          

 53 56  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -0.7145    3.7125    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
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   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    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
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    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
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
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 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 21  1  0  0  0  0
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 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32  5  1  0  0  0  0
 33  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35  9  1  0  0  0  0
 36 16  1  0  0  0  0
 37 17  1  0  0  0  0
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 42 22  1  0  0  0  0
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 44  3  1  0  0  0  0
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 45 24  1  0  0  0  0
 46  8  1  0  0  0  0
 46 28  1  0  0  0  0
 47 10  1  0  0  0  0
 47 27  1  0  0  0  0
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 51 15  1  0  0  0  0
 51 29  1  0  0  0  0
 52 25  1  0  0  0  0
 52 29  1  0  0  0  0
 53 26  1  0  0  0  0
 53 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011421

> <DATABASE_NAME>
foodb

> <SMILES>
COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCC(C)(O)CO)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H56O22/c1-11-16(36)17(37)25(14(7-34)48-11)52-29-21(41)19(39)26(15(51-29)8-46-28-20(40)18(38)23(44-3)12(5-32)49-28)53-30-27(47-10-31(2,43)9-35)22(42)24(45-4)13(6-33)50-30/h11-30,32-43H,5-10H2,1-4H3

> <INCHI_KEY>
VYIPQJQYDCRXMM-UHFFFAOYSA-N

> <FORMULA>
C31H56O22

> <MOLECULAR_WEIGHT>
780.767

> <EXACT_MASS>
780.326323443

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.63357995973385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-{[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-6.574727963333334

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.330511100317587

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86823266487254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4425217786085724

> <JCHEM_POLAR_SURFACE_AREA>
335.0600000000001

> <JCHEM_REFRACTIVITY>
167.69880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-{[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011421

> <GENERIC_NAME>
2-Hydroxypropyl starch

$$$$