Mrv1652303302020552D          

 59 58  0  0  1  0            999 V2000
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   15.3829   -5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6685   -4.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263   -4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -6.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5277   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2421   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250  -10.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250  -11.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8133   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9566   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2395   -9.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106  -11.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0987   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6711   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2395   -9.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3842   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3856   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -12.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540   -8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6698   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0999   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -13.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540   -7.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8145   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817  -14.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6685   -7.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2409   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5290   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817  -14.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6685   -6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2434   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -4.1526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6671  -15.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3829   -6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -4.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3829   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2395   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9527   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -4.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5238   -9.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
 37  1  1  6  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 43  1  0  0  0  0
  3 49  1  0  0  0  0
  4 35  2  0  0  0  0
  5 39  2  0  0  0  0
  6 49  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 17  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
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 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001850

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16-,26-25-/t50-/m1/s1

> <INCHI_KEY>
MTWYSKGJIDFSRC-IICCMCGVSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.3416

> <EXACT_MASS>
830.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
110.53906917873056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <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>
252.72550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001850

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

$$$$