Mrv1652303302021372D          

 63 62  0  0  1  0            999 V2000
   17.1854  -12.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4709  -11.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6143  -11.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8999  -14.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565  -10.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3289  -12.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3274  -18.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3274  -17.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6130  -19.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0421  -17.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6130  -19.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0421  -16.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8986  -20.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565  -16.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8986  -21.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565  -15.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1842  -21.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4709  -14.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1842  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8986  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1842  -22.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4709  -14.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6130  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0408  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3274  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696  -22.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829  -13.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685  -14.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0421  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1854  -13.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685  -14.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973  -12.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539  -15.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1867  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8999  -11.6738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4721  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9011  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8999  -12.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1854  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6156  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0433  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539  -16.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3301  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3289  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394  -16.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0446  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7590  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7590  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7590   -7.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4735  -10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7590   -8.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0446   -7.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4735   -9.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0446   -6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3301   -6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 48  1  0  0  0  0
 40  3  1  6  0  0  0
  3 52  1  0  0  0  0
  4 34  2  0  0  0  0
  5 48  2  0  0  0  0
  6 52  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 37  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 48  1  0  0  0  0
 35 38  1  0  0  0  0
 36 43  1  0  0  0  0
 37 43  2  0  0  0  0
 38 50  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 44  1  0  0  0  0
 42 47  1  0  0  0  0
 44 49  1  0  0  0  0
 47 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002455

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,25-27,29,54H,4-16,18-19,21-24,28,30-53H2,1-3H3/b20-17-,27-25-,29-26-/t54-/m1/s1

> <INCHI_KEY>
YZEDZPDPXZLZNB-YIECYNBOSA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.4321

> <EXACT_MASS>
884.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
117.4309734324504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
20.505794704333333

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
272.2461

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002455

> <GENERIC_NAME>
TG(20:1(11Z)/18:2(9Z,12Z)/16:0)

$$$$