Mrv1652305221921222D          

 66 65  0  0  1  0            999 V2000
   23.1000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    0.7145    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
 19 22  1  4  0  0  0
 23 20  1  0  0  0  0
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 26 23  1  0  0  0  0
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 28 26  2  0  0  0  0
 27 29  1  4  0  0  0
 28 30  1  4  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 24 33  1  4  0  0  0
 34 31  2  0  0  0  0
 35 32  1  0  0  0  0
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 34 37  1  4  0  0  0
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 62 59  2  0  0  0  0
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 63 57  1  0  0  0  0
 64 55  1  0  0  0  0
 64 58  1  0  0  0  0
 56 65  1  6  0  0  0
 65 59  1  0  0  0  0
 56 66  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023719

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-28,31,34,40,43,56H,4-15,17-18,20,22-23,29-30,32-33,35-39,41-42,44-55H2,1-3H3/t56-/m1/s1

> <INCHI_KEY>
NNCCJKNBYUHUAL-LXXIDKMWSA-N

> <FORMULA>
C59H102O6

> <MOLECULAR_WEIGHT>
907.4376

> <EXACT_MASS>
906.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
118.65551781876559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadec-9-enoyloxy)-2-(icos-11-enoyloxy)propyl icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.77

> <JCHEM_LOGP>
20.30916706433333

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667803

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
284.7979

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadec-9-enoyloxy)-2-(icos-11-enoyloxy)propyl icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023719

> <GENERIC_NAME>
TG(16:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

$$$$