Mrv0541 02231220512D          

 23 23  0  0  1  0            999 V2000
    1.7042    0.1652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7042   -0.6644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -1.0742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9915   -1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2755    0.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.6644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237   -1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8660    0.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1499   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    0.1618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8660    1.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    0.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5787   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    1.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    0.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  9 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024080

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1

> <INCHI_KEY>
PYZZIILDSAJNLZ-QZNPSGCDSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.3124

> <EXACT_MASS>
344.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.433577842619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-5.500854494333333

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.357899340120294

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.276761421689235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5175703094776862

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
70.81689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melibiitol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024080

> <GENERIC_NAME>
Melibiitol

$$$$