Mrv1652310011601252D          

 31 31  0  0  1  0            999 V2000
    3.4105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    5.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9980    5.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1730    5.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  1  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
    2.1730    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    4.4270    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
    1.3480    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
  5 15  1  6  0  0  0
 16  6  1  0  0  0  0
  7 17  1  1  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 10 20  1  1  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 11 22  1  1  0  0  0
 12 22  1  1  0  0  0
  4 23  1  6  0  0  0
  5 24  1  6  0  0  0
 25  6  1  0  0  0  0
  7 26  1  6  0  0  0
  8 27  1  6  0  0  0
  9 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 12 31  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006701

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6?,7+,8-,9+,10+,11+,12+/m1/s1

> <INCHI_KEY>
WFLGVJKIXANXQV-XPMIWICMSA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.298

> <EXACT_MASS>
326.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.043267968143226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-4.292286241999999

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.484252001863947

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.97362299874378

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974227102423715

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
68.21520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006701

> <GENERIC_NAME>
3-O-a-L-Fucopyranosyl-D-glucose

> <SYNONYMS>
3-O-(6-deoxy-alpha-L-galactopyranosyl)- D-Glucose; 3-O-alpha-L-Fucopyranosyl-D-glucose; 3-O-alpha-L-Fucopyranosyl-delta-glucose

$$$$