Mrv1652304052014422D          

 63 62  0  0  0  0            999 V2000
   19.1496  -21.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3395  -22.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0695  -22.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7994  -21.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9893  -21.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4492  -20.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6391  -21.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990  -20.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888  -20.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7487  -20.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9386  -20.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3985  -19.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884  -19.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483  -19.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382  -19.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981  -18.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879  -18.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479  -18.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377  -18.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976  -17.7059    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
    5.6474  -17.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6897  -22.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4999  -22.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0400  -23.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8501  -22.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3902  -23.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1201  -24.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2003  -23.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7404  -23.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5505  -23.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0906  -24.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9008  -24.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1708  -23.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9809  -23.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2510  -22.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7109  -21.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9809  -21.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4408  -20.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6307  -20.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0906  -20.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2805  -20.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0104  -20.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5505  -21.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3607  -21.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9008  -22.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6307  -22.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7699  -21.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5800  -21.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1201  -22.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8501  -20.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6602  -20.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9303  -19.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7404  -19.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0104  -18.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8206  -18.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5210  -19.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0611  -20.2004    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
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  9 10  1  0  0  0  0
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  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0100024

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,30,32,37,40,54H,4-14,17,20-23,25,27-29,31,33-36,38-39,41-53H2,1-3H3/b18-15-,19-16-,26-24-,32-30-,40-37-

> <INCHI_KEY>
GWNUSEKGRALKED-IBFIZYGQSA-N

> <FORMULA>
C57H100O6

> <MOLECULAR_WEIGHT>
881.4003

> <EXACT_MASS>
880.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
115.40569278739676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(icosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
19.781951391

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667802

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
274.4793

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(icosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0100024

> <GENERIC_NAME>
TG(20:0/14:1(9Z)/20:4(5Z,8Z,11Z,14Z))

$$$$