Mrv1652303302020582D          

 63 62  0  0  1  0            999 V2000
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   18.6131   -8.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4698   -8.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7553   -7.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3263  -14.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8973  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7540  -21.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1842  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1854   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4710   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8988   -8.7314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1829   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8988   -9.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3263   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6145   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1842   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7540   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3276   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0434   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7578   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7578   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3250  -13.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
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 29  2  1  6  0  0  0
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M  END
> <DATABASE_ID>
CDB001894

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/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/h16,18-19,21,25,27-28,30,54H,4-15,17,20,22-24,26,29,31-53H2,1-3H3/b19-16-,21-18-,28-25-,30-27-/t54-/m0/s1

> <INCHI_KEY>
PJHDLKOEJMDTBE-XSHDOBLLSA-N

> <FORMULA>
C57H102O6

> <MOLECULAR_WEIGHT>
883.4162

> <EXACT_MASS>
882.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
116.19884322157716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
20.143873047666673

> <ALOGPS_LOGS>
-8.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
273.3627

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001894

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

$$$$