Mrv1652303302020062D          

 63 62  0  0  0  0            999 V2000
   -0.7869    8.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    9.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    9.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    9.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   10.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   10.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   10.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   10.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   11.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   11.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726   12.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3921   12.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839   13.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034   13.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951   13.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8673   14.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0147   13.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5064   14.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1786   15.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   15.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   15.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230   16.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   15.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839   16.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643   16.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365   17.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169   17.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891   18.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   18.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   17.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   17.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   17.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   17.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   18.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   18.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   19.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   19.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   19.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   19.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3260   14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   13.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4734   13.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9651   13.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8012   12.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6207   12.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1125   13.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9320   13.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2599   12.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0794   12.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4072   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2268   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546   10.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3742   10.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8659   11.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6854   11.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1772   11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9967   11.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4885   12.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3080   12.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7998   12.8510    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
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001145

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H100O6/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/h16-17,19-21,24-26,28-29,54H,4-15,18,22-23,27,30-53H2,1-3H3

> <INCHI_KEY>
YJBUODNAHDVYLJ-UHFFFAOYSA-N

> <FORMULA>
C57H100O6

> <MOLECULAR_WEIGHT>
881.4003

> <EXACT_MASS>
880.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
117.03567328502261

> <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-dienoyloxy)propyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.73

> <JCHEM_LOGP>
19.781951391

> <ALOGPS_LOGS>
-8.15

> <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>
274.4793

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(octadec-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001145

> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))[iso3]

$$$$