Mrv1652305221920112D          

 11 12  0  0  0  0            999 V2000
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005117

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C2COC(O2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2

> <INCHI_KEY>
TWNIBLMWSKIRAT-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.003620230710307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-1.7708356456666667

> <ALOGPS_LOGS>
0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.215582381313808

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212605412524747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486679661074968

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
32.41329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levoglucosan

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005117

> <GENERIC_NAME>
Glucosan

$$$$