Mrv1652303192001263D          

 16 15  0  0  0  0            999 V2000
   -3.4046    0.1498   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    0.6756    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    0.2754    0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0957   -0.3971    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.6167    0.4363 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8135   -0.9868    0.3974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6377   -0.4948    0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7696    0.0767    0.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8739    1.2610   -1.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9524    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.7500    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -0.8262    1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    1.0002    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -1.9882    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.0264   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    1.0515   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000240

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
KSHYQYHHIKNYAY-PNAXYBNRSA-N

> <FORMULA>
C8H16O8

> <MOLECULAR_WEIGHT>
240.208

> <EXACT_MASS>
240.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.649095712979648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-4.527701776

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94997120245515

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.973150468989367

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118570300082

> <JCHEM_POLAR_SURFACE_AREA>
158.67999999999998

> <JCHEM_REFRACTIVITY>
49.486799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000240

> <GENERIC_NAME>
d-glycero-d-manno-octulose

$$$$