Mrv1652303302020072D          

 63 62  0  0  0  0            999 V2000
   10.2316    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   10.8572    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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>
CDB001154

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O6/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/h7-8,10-11,16-21,25-30,54H,4-6,9,12-15,22-24,31-53H2,1-3H3

> <INCHI_KEY>
XEITVIOODDIPOO-UHFFFAOYSA-N

> <FORMULA>
C57H94O6

> <MOLECULAR_WEIGHT>
875.3527

> <EXACT_MASS>
874.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
112.2968138530418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.22

> <JCHEM_LOGP>
18.696186421

> <ALOGPS_LOGS>
-8.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
277.8291

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001154

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]

$$$$