Mrv1652303302020562D          

 63 62  0  0  1  0            999 V2000
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   11.9527   -7.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0962   -7.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5239   -5.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5265   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950  -13.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805  -13.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0975   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9554   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9540   -6.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3843   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9515  -16.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5239  -11.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2397   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9515  -17.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8132   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370  -17.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8106   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5278   -6.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370  -18.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2384   -9.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0962   -6.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2422   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227  -18.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6674   -6.5709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9527   -8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6674   -7.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9527   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 39  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
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  9 13  1  0  0  0  0
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 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001862

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,54H,4-15,17-18,20-24,26-27,29-53H2,1-3H3/b19-16-,28-25-/t54-/m0/s1

> <INCHI_KEY>
ABFJWRKPWCFTQP-JKFVOKSPSA-N

> <FORMULA>
C57H106O6

> <MOLECULAR_WEIGHT>
887.4479

> <EXACT_MASS>
886.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
119.09722114353674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.77

> <JCHEM_LOGP>
20.867716361000003

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
271.1295

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001862

> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:0/18:0)

$$$$