Mrv1652303302020072D          

 63 62  0  0  0  0            999 V2000
    0.8250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    9.2881    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
    5.7750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   16.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   18.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   13.5749    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
  7  6  1  4  0  0  0
  7  8  2  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>
CDB001152

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H96O6/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/h7-8,10-11,16-17,19-21,24-26,28-29,54H,4-6,9,12-15,18,22-23,27,30-53H2,1-3H3

> <INCHI_KEY>
XAPLGDBVXAOWFP-UHFFFAOYSA-N

> <FORMULA>
C57H96O6

> <MOLECULAR_WEIGHT>
877.3685

> <EXACT_MASS>
876.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
114.35925739185518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(octadec-11-enoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
19.058108077666667

> <ALOGPS_LOGS>
-8.21

> <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>
276.7125

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(octadec-11-enoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001152

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/18:1(11Z)/18:3(9Z,12Z,15Z))[iso3]

$$$$