Mrv1652303302020072D          

 63 62  0  0  0  0            999 V2000
   -5.7733    9.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   10.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   10.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   11.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   11.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   12.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   12.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   13.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   13.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   13.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   13.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   14.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   14.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   15.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   15.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   16.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   16.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212   15.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   17.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   17.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189   17.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   18.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   19.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   19.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   19.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   20.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   21.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   22.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871   22.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   23.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   24.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   25.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   25.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   25.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741   25.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1314   25.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   25.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4121   24.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462   23.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036   23.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1377   22.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   16.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   15.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019   15.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   15.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   14.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   13.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   12.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   12.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189   11.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   10.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678    9.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    8.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7593    7.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826    7.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0400    7.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    7.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292    8.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    8.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184    8.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9610    9.5273    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
 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  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 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
 54 53  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 60 59  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001151

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <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/h7-8,10-11,16-17,19-20,25-26,28-29,54H,4-6,9,12-15,18,21-24,27,30-53H2,1-3H3

> <INCHI_KEY>
YNIUACHBBNUDCJ-UHFFFAOYSA-N

> <FORMULA>
C57H98O6

> <MOLECULAR_WEIGHT>
879.3844

> <EXACT_MASS>
878.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
115.22837080744928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(octadeca-9,12,15-trienoyloxy)-2-(octadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
19.420029734333333

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
275.5959

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(octadeca-9,12,15-trienoyloxy)-2-(octadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001151

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z))[iso3]

$$$$