Mrv1572004261620132D          

 67 66  0  0  1  0            999 V2000
   13.7743  -14.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888  -14.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033  -14.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177  -14.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322  -14.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467  -14.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612  -14.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756  -14.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756  -13.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901  -13.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901  -12.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756  -11.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756  -11.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612  -10.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -9.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -9.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -8.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -8.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -7.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6322   -3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -6.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -3.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -3.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -7.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -3.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -3.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -6.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467  -13.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612  -15.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612  -13.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046  -13.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612  -12.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901  -10.6737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -5.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 23  1  0  0  0  0
 30 28  2  0  0  0  0
 31 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
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 51 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 46  1  0  0  0  0
 53 47  1  0  0  0  0
 54 48  1  0  0  0  0
 55 52  2  0  0  0  0
 56 53  2  0  0  0  0
 57 54  2  0  0  0  0
 58 49  1  0  0  0  0
 58 52  1  0  0  0  0
 59 50  1  0  0  0  0
 59 53  1  0  0  0  0
 51 60  1  1  0  0  0
 60 54  1  0  0  0  0
 61 16  1  0  0  0  0
 62 19  1  0  0  0  0
 63 25  1  0  0  0  0
 64 26  1  0  0  0  0
 65 28  1  0  0  0  0
 66 30  1  0  0  0  0
 51 67  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040428

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16,19,25-26,28,30,51H,4-15,17-18,20-24,27,29,31-50H2,1-3H3/b19-16+,26-25+,30-28+/t51-/m1/s1

> <INCHI_KEY>
NVBSJAZGISYRIW-ADHVNTMHSA-N

> <FORMULA>
C54H98O6

> <MOLECULAR_WEIGHT>
843.372

> <EXACT_MASS>
842.736340876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.75810122908939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (8E,11E,14E)-icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
19.17208870933333

> <ALOGPS_LOGS>
-8.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985382521

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
258.4431

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (8E,11E,14E)-icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(15:0/16:0/20:3(8Z,11Z,14Z))[iso6]

$$$$