Mrv1533007131513502D          

 48 49  0  0  1  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  1  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
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  1  0  0  0
  8  4  1  1  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  2  0  0  0  0
 20  2  1  0  0  0  0
  5 21  1  1  0  0  0
  6 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  1  0  0  0
 11 25  1  6  0  0  0
 12 26  1  6  0  0  0
 13 27  1  6  0  0  0
 14 28  1  6  0  0  0
 15 29  1  6  0  0  0
 16 30  1  6  0  0  0
 31  3  1  0  0  0  0
 17 31  1  6  0  0  0
 32  4  1  0  0  0  0
 18 32  1  6  0  0  0
 33  7  1  0  0  0  0
 33 18  1  0  0  0  0
 34  8  1  0  0  0  0
 34 17  1  0  0  0  0
  5 35  1  1  0  0  0
  6 36  1  6  0  0  0
  7 37  1  6  0  0  0
  8 38  1  6  0  0  0
  9 39  1  1  0  0  0
 10 40  1  1  0  0  0
 11 41  1  1  0  0  0
 12 42  1  1  0  0  0
 13 43  1  6  0  0  0
 14 44  1  6  0  0  0
 15 45  1  1  0  0  0
 16 46  1  1  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB012591

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(CO[C@@]1([H])O[C@]([H])(CO[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1

> <INCHI_KEY>
FZWBNHMXJMCXLU-BLAUPYHCSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.438

> <EXACT_MASS>
504.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.20053149225701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-7.110031854333333

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.230955109623205

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.784849597195691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
102.17219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isomaltotriose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012591

> <GENERIC_NAME>
Dextran

$$$$