Mrv1652303302021372D          

 65 64  0  0  1  0            999 V2000
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   18.2516   -8.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6806  -11.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1095   -9.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1081  -14.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9648   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8214   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1081   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6806   -8.7314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3924   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345  -12.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9674   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2529   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6780   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6819   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5385   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9661   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5372   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8239   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1095   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2543   -7.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB002456

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H108O6/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/h18,21,25,27-28,31,56H,4-17,19-20,22-24,26,29-30,32-55H2,1-3H3/b21-18-,28-25-,31-27-/t56-/m1/s1

> <INCHI_KEY>
MITMUAAWQVPOIU-PBOPFXQASA-N

> <FORMULA>
C59H108O6

> <MOLECULAR_WEIGHT>
913.4852

> <EXACT_MASS>
912.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
121.73582122294802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
21.394932034333337

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
281.4481

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002456

> <GENERIC_NAME>
TG(20:1(11Z)/18:2(9Z,12Z)/18:0)

$$$$