Mrv0541 08131209292D          

 48 49  0  0  0  0            999 V2000
    0.3020    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    6.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    7.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    7.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    6.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    4.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    7.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965    4.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    7.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    7.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  6  0  0  0
  7  3  1  1  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  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  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  2  0  0  0  0
  5 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 14 29  1  1  0  0  0
 15 30  1  6  0  0  0
 31  6  1  0  0  0  0
 31 17  1  0  0  0  0
 32  7  1  0  0  0  0
 32 18  1  0  0  0  0
  8 33  1  1  0  0  0
 17 33  1  1  0  0  0
 16 34  1  1  0  0  0
 18 34  1  6  0  0  0
  5 35  1  6  0  0  0
  6 36  1  1  0  0  0
  7 37  1  6  0  0  0
  8 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  1  0  0  0
 11 41  1  6  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  6  0  0  0
 18 48  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000987

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5(23)9(24)16(34-18-15(30)13(28)11(26)7(3-21)32-18)8(4-22)33-17-14(29)12(27)10(25)6(2-20)31-17/h4-21,23-30H,1-3H2/t5-,6-,7-,8+,9-,10+,11+,12+,13+,14-,15-,16-,17-,18-/m1/s1

> <INCHI_KEY>
OXEVOBRQLSFMMV-UJCVHXCLSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8821937536936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-7.110031854333333

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133880820618351

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.663332203429162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377577846041

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
102.17219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20139

> <GENERIC_NAME>
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose

$$$$