Mrv1652303302020112D          

 30 29  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6715   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1018   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9597   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   -6.0854    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB001210

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3/t24-/m0/s1

> <INCHI_KEY>
OKMWKBLSFKFYGZ-DEOSSOPVSA-N

> <FORMULA>
C25H50O4

> <MOLECULAR_WEIGHT>
414.6621

> <EXACT_MASS>
414.370910088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.16332958498249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl docosanoate

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
7.749451869666667

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
121.71349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl docosanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001210

> <GENERIC_NAME>
MG(22:0/0:0/0:0)

$$$$