Mrv0541 02241219292D          

 24 25  0  0  1  0            999 V2000
    1.5172   -4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -4.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -3.4762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3422   -3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7547   -4.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -2.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5797   -2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -2.0473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7547   -1.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -2.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1047   -2.7618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2797   -2.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1046    0.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.8106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1046    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.8106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5455    1.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    0.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3704    0.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5454   -1.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -1.3328    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 24  1  1  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 13 24  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM025893

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1

> <INCHI_KEY>
WFSVEMFCPALUBB-GDYURJOXSA-N

> <FORMULA>
C13H24O11

> <MOLECULAR_WEIGHT>
356.3231

> <EXACT_MASS>
356.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23387532173119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-4.909718794

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.52943141170369

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012390205947442

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565299908

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
72.9395

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galactopinitol

> <CAS>
64290-91-1

> <SYNONYMS>
Galactopinitol A

$$$$