Mrv1652305221920102D          

 18 18  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  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  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  1  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB004279

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1

> <INCHI_KEY>
HAIWUXASLYEWLM-QTSLKERKSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.1819

> <EXACT_MASS>
210.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.831139762129656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S,6R)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.38833426

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56502527822953

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28360347326985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813603412699186

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
42.323299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-sedoheptulose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004279

> <GENERIC_NAME>
Sedoheptulose

$$$$