Mrv1652303302020562D          

 61 60  0  0  1  0            999 V2000
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   16.0968   -9.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3824  -12.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8112  -11.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2389   -9.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5245  -16.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955  -18.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2389  -14.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2389  -14.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9547   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520  -21.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0981  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2402  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9559   -8.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8125   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415   -9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3848   -6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3824  -10.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5258   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6667  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8099   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5271  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3848   -5.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5245  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8112  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2389   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5232  -14.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088  -15.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 40  1  0  0  0  0
 36  2  1  6  0  0  0
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  8 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB001872

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26-/t52-/m1/s1

> <INCHI_KEY>
KGLAHZTWGPHKFF-RISKEULASA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.3789

> <EXACT_MASS>
856.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.31013609757292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.77

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.11

> <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>
263.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001872

> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:1(9Z)/16:0)

$$$$