1-(9Z-octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-docosanoyl-sn-glycerol TG(18:1(9Z)/18:3(6Z,9Z,12Z)/22:0)
  Mrv1652303302020402D          

 68 67  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1771   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4630   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7489   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3206   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6065   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3224   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6083   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0692   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6409   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1018   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3877   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6735   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4045   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5480   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6915   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 46  5  1  0  0  0  0
 27  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001640

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h18,21,26-27,32-33,40,43,58H,4-17,19-20,22-25,28-31,34-39,41-42,44-57H2,1-3H3/b21-18-,32-26-,33-27-,43-40-/t58-/m0/s1

> <INCHI_KEY>
IBFKGUJFNGJJRX-MCEOPQOGSA-N

> <FORMULA>
C61H110O6

> <MOLECULAR_WEIGHT>
939.545

> <EXACT_MASS>
938.830241262

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
125.46070864057901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl docosanoate

> <ALOGPS_LOGP>
10.86

> <JCHEM_LOGP>
21.92214770766667

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658686010866605

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
291.7667

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl docosanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001640

> <GENERIC_NAME>
TG(18:1(9Z)/18:3(6Z,9Z,12Z)/22:0)

$$$$