Mrv1572004251602302D          

 30 28  0  0  0  0            999 V2000
   -8.1569    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4424   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615    0.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    0.0000    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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021057

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)CO.CCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;4-1-3(6)2-5/h2-21H2,1H3,(H,23,24);3-6H,1-2H2

> <INCHI_KEY>
BYNVYIUJKRRNNC-UHFFFAOYSA-N

> <FORMULA>
C25H52O5

> <MOLECULAR_WEIGHT>
432.686

> <EXACT_MASS>
432.381474774

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
47.23137561290287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosanoic acid; propane-1,2,3-triol

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
8.923994767666667

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
104.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
behenic acid; glycerol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glyceryl dibehenate

$$$$