Mrv1652303202019002D          

 13 13  0  0  0  0            999 V2000
   -0.4168   -1.0458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8292   -0.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4168    0.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4083    0.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8207   -0.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4082   -1.0457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8208   -1.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -0.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -1.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    1.0978    0.0000 C   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  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  1 12  1  6  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012526

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1

> <INCHI_KEY>
DSCFFEYYQKSRSV-FIZWYUIZSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.95810285118504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5R,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.138883148333333

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999964550804691

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360891065931447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457717234067664

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
40.526199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-quebrachitol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012526

> <GENERIC_NAME>
L-Quebrachitol

$$$$