Mrv1652305201900272D          

 36 38  0  0  1  0            999 V2000
    9.1713   -2.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858   -3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858   -3.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6002   -4.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002   -5.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3147   -5.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858   -5.5421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8858   -6.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713   -5.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4568   -5.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713   -4.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4568   -3.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548   -3.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9793   -3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165   -4.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2410   -4.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6782   -5.0720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5027   -5.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2909   -5.8005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7280   -6.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -5.8292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0791   -6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292   -5.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2877   -4.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4070   -3.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0909   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8324   -3.4918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5164   -3.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2579   -3.3921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9419   -2.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3154   -4.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0570   -4.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6315   -4.6765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6890   -5.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900   -4.3148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0695   -4.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 18 35  1  0  0  0  0
  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006944

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O18/c19-1-4-7(22)8(23)9(24)15(32-4)35-18(31)6(3-21)34-16(11(26)13(18)28)36-17(30)5(2-20)33-14(29)10(25)12(17)27/h4-16,19-31H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1

> <INCHI_KEY>
LRQOQMWIEDQCHM-XCJASTIHSA-N

> <FORMULA>
C18H32O18

> <MOLECULAR_WEIGHT>
536.4359

> <EXACT_MASS>
536.15886422

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.44121364285901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-6.853578592666667

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.27203479076865

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.693550200604731

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9501408789663737

> <JCHEM_POLAR_SURFACE_AREA>
309.14

> <JCHEM_REFRACTIVITY>
103.68459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006944

> <GENERIC_NAME>
1,4-beta-D-Glucan

$$$$