Mrv1652307301920052D          

 23 23  0  0  1  0            999 V2000
    6.4003   -7.0465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4003   -7.8831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1113   -8.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8224   -7.8831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8224   -7.0465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1113   -6.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474   -6.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -8.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474   -8.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -9.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -6.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -5.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2864   -5.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9975   -5.7917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7085   -5.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4196   -5.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -5.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1113   -5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -5.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2864   -4.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975   -6.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -4.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -7.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 12 11  1  6  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
  6  1  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1  7  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
  4  8  1  6  0  0  0
 17 18  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  9  1  1  0  0  0
 13 20  1  6  0  0  0
  2  3  1  0  0  0  0
 14 21  1  6  0  0  0
  3 10  1  1  0  0  0
 17 22  1  1  0  0  0
  3  4  1  0  0  0  0
  5 11  1  1  0  0  0
  7 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020779

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1

> <INCHI_KEY>
VQHSOMBJVWLPSR-JVCRWLNRSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.3124

> <EXACT_MASS>
344.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.980754155713647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-5.500854494333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.710069436426757

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099718922094596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974505917782067

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
70.8169

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lactitol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020779

> <GENERIC_NAME>
Lactitol

$$$$