Mrv0541 02011302092D          

 21 22  0  0  0  0            999 V2000
   -4.5964    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    3.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3109    2.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5964    2.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8820    2.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8820    3.7518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1675    2.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    2.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    5.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    6.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    6.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1675    5.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7550    4.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9300    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    5.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    7.0222    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  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6 19  1  1  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
 10 11  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB018303

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O10/c12-1-4-6(15)7(16)8(17)11(20-4)21-9-5(14)3(13)2-19-10(9)18/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10?,11+/m1/s1

> <INCHI_KEY>
NTQWZXRSBBGWFC-NCRZSTDJSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.2705

> <EXACT_MASS>
312.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.076754792039907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.073039921666666

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.181504932565241

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.279323991455367

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576684803

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
62.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018303

> <GENERIC_NAME>
2-O-b-D-Galactopyranosyl-D-xylose

$$$$