Mrv1652303302020062D          

 64 63  0  0  1  0            999 V2000
   -0.1245    4.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    5.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    6.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    6.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    6.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    8.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    8.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    9.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   10.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000   10.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   10.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3893   10.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552   11.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2978   12.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785   11.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444   12.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7677   12.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251   11.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0484   11.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4143   12.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5058   11.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3291   11.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7865   10.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6098   10.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672    9.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8905    9.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3479    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1712    9.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6286    8.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4519    8.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9093    8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5434    7.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0008    6.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6349    5.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0923    5.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7263    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1837    3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4870   13.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637   13.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   13.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722   14.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830   13.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256   14.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023   14.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449   15.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216   14.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   15.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   15.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   17.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   17.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   17.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   18.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   18.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   19.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   18.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   19.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   19.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018   11.7704    0.0000 H   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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 21 64  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB001146

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H98O6/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/h16-17,19-20,25-30,34,37,54H,4-15,18,21-24,31-33,35-36,38-53H2,1-3H3/t54-/m0/s1

> <INCHI_KEY>
JEUSYMMQMCKJOY-XSMLMOGHSA-N

> <FORMULA>
C57H98O6

> <MOLECULAR_WEIGHT>
879.3844

> <EXACT_MASS>
878.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
115.46734419703446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
19.420029734333333

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565868619786564

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
275.59590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001146

> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]

$$$$