Untitled Document-6
  Mrv0541 02231219452D          

 34 36  0  0  0  0            999 V2000
    0.4447    2.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447    1.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2293    1.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    2.4035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2293    3.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3975    1.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3113    0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5043    0.0291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0918    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    1.3567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7973   -1.8194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7973   -2.6444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0127   -2.8994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4722   -2.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.5645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0563    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -3.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    3.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    3.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -3.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 10 16  1  1  0  0  0
  7 17  1  1  0  0  0
 15 18  1  1  0  0  0
 12 19  1  1  0  0  0
  4 20  1  1  0  0  0
  1 21  1  1  0  0  0
 10 22  1  6  0  0  0
  2 23  1  6  0  0  0
  5 24  1  6  0  0  0
  4 25  1  6  0  0  0
 15 26  1  6  0  0  0
  8 27  1  6  0  0  0
 11 28  1  6  0  0  0
 13 29  1  6  0  0  0
  6 30  1  6  0  0  0
 20 31  1  0  0  0  0
 23 22  1  0  0  0  0
 16 32  1  0  0  0  0
 27 26  1  0  0  0  0
 18 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023192

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(CO[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-7-9(23)14(28)18(5-22,33-7)31-2-8-10(24)12(26)16(3-20,32-8)6-30-15-11(25)13(27)17(29,4-21)34-15/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1

> <INCHI_KEY>
AIHDCSAXVMAMJH-GFBKWZILSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61786684364046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-5-{[(2S,3S,4S,5R)-5-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]methoxy}-2-(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-6.261129065666667

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.813760387003148

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22617457834656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4539656704035

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.8442

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructans

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023192

> <GENERIC_NAME>
Levan

$$$$