Mrv1652303302021352D          

 65 64  0  0  1  0            999 V2000
   17.2388   -7.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8098   -9.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953   -8.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9533   -9.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5243  -10.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3809   -7.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3835   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9519  -15.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2375  -15.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9546   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0981   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2402   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8124   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6665  -14.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5256   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5270   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6665  -13.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230  -17.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8112   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2414   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085  -18.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3809  -12.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0967   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9559   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085  -19.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3809  -12.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3823   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6704   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941  -19.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953  -11.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6677   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3848   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941  -20.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953  -10.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3795   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2375   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9519   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9533   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5243   -8.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0993   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3795  -20.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8098  -10.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6665   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5243   -9.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072  -10.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928  -10.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8098   -7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928  -11.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217   -9.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5217   -8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3782  -12.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637  -13.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
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  2 50  1  0  0  0  0
  2 53  1  0  0  0  0
  3 57  1  0  0  0  0
  3 63  1  0  0  0  0
  4 46  2  0  0  0  0
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 58 61  1  0  0  0  0
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 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002420

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,56H,4-24,26-27,29-55H2,1-3H3/b28-25-/t56-/m1/s1

> <INCHI_KEY>
XCJBYQXUCQJPCZ-ABPIDFTDSA-N

> <FORMULA>
C59H112O6

> <MOLECULAR_WEIGHT>
917.517

> <EXACT_MASS>
916.845891316

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
124.61413350575268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
22.118775347666663

> <ALOGPS_LOGS>
-7.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
279.2149

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002420

> <GENERIC_NAME>
TG(20:1(11Z)/18:0/18:0)

$$$$