Mrv1652303302020052D          

 61 60  0  0  0  0            999 V2000
   -3.2676    9.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   10.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   11.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   11.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   12.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   12.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   13.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   13.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   14.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   14.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   15.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   15.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   16.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   16.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   17.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   16.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   18.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   18.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495   19.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   19.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   20.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   20.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   20.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   21.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   22.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   23.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   23.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   24.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   25.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   25.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   26.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   27.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   27.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   28.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   28.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   29.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   29.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   30.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366   30.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   17.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477   16.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   16.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   16.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   15.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   14.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403   14.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   13.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366   12.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311   12.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329   11.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274   10.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237    9.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256    8.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6127    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071    7.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9998    7.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5943    7.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3869    7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 29 30  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001129

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19-20,22-23,52H,4-18,21,24-51H2,1-3H3

> <INCHI_KEY>
SFJDWDOXOLBSHJ-UHFFFAOYSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
115.95869831081666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecanoyloxy)-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <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>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001129

> <GENERIC_NAME>
TG(18:1(11Z)/16:0/18:1(11Z))[iso3]

$$$$