Mrv1652309032023572D          

 12 12  0  0  0  0            999 V2000
   -1.4275    0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7158   -0.4118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0011   -0.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7133   -0.4118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7134    0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012    0.8258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0011    1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  6  0  0  0
  8  5  1  1  0  0  0
  9  4  1  6  0  0  0
 10  3  1  6  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB00173

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <INCHI_KEY>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.141745963720343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.782009652

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.908097249605351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285497953856298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645759838065448

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
35.77499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-inositol

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00173

> <GENERIC_NAME>
Myoinositol

> <SYNONYMS>
cis-1,2,3,5-trans-4,6-Cyclohexanehexol; i-Inositol; iso-Inositol; Meat sugar; meso-Inositol; MI; Myo-Inositol; Myoinosite; Myoinositol; Phaseomannite; Rat antispectacled eye factor

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