Mrv1652304052015022D          

 68 67  0  0  0  0            999 V2000
   18.4706   17.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6467   17.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2722   18.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1973   17.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3735   17.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9241   16.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1002   16.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6509   15.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8270   16.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3776   15.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5537   15.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1044   14.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805   14.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311   14.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   14.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5579   13.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340   13.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846   12.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   12.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114   12.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   11.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9200   18.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7438   18.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1932   19.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0171   19.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4665   19.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0920   20.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2903   19.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7397   20.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5636   20.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0130   21.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8368   21.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2862   21.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1101   21.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5595   22.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1850   23.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6344   23.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2599   24.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4360   24.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0615   25.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2377   25.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7883   24.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9644   24.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5150   24.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6912   24.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2418   23.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1183   17.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6689   17.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8451   17.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0434   16.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5940   15.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9685   15.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5191   14.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8936   13.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4443   12.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8187   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3694   11.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5455   11.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1710   12.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3471   12.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9727   13.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4220   13.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0476   14.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237   14.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8492   15.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0253   15.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5760   14.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
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 17 18  1  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
  1 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
 26 27  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  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
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 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  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  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>
BMDB0100183

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,28,30,33-34,36,59H,4-15,17-18,20,22-23,26-27,29,31-32,35,37-58H2,1-3H3/b19-16-,24-21-,28-25-,33-30-,36-34-

> <INCHI_KEY>
CYWJTKNGIUPQIZ-WZOCOYSYSA-N

> <FORMULA>
C62H110O6

> <MOLECULAR_WEIGHT>
951.5332

> <EXACT_MASS>
950.830241252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
126.46523606653432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(icosanoyloxy)-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
10.87

> <JCHEM_LOGP>
22.004794716

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985382542

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
297.48429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(icosanoyloxy)-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0100183

> <GENERIC_NAME>
TG(20:0/18:2(9Z,12Z)/20:3n6)

$$$$