Mrv1572004261606382D          

 80 79  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
   24.3375   -6.4302    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
   23.5125   -6.4302    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
   23.1000   -5.7158    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
   22.2750   -5.7158    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
   21.8625   -5.0013    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
   21.0375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    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
   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
   19.8000   -4.2868    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
   19.3875   -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
   18.5625   -3.5724    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
   19.3875    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    8.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    4.2868    0.0000 H   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
 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 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 27  2  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  2  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  2  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
 58 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 53  1  0  0  0  0
 60 54  1  0  0  0  0
 61 55  1  0  0  0  0
 62 59  2  0  0  0  0
 63 60  2  0  0  0  0
 64 61  2  0  0  0  0
 65 56  1  0  0  0  0
 65 59  1  0  0  0  0
 66 57  1  0  0  0  0
 66 60  1  0  0  0  0
 58 67  1  6  0  0  0
 67 61  1  0  0  0  0
 68 16  1  0  0  0  0
 69 19  1  0  0  0  0
 70 25  1  0  0  0  0
 71 26  1  0  0  0  0
 72 27  1  0  0  0  0
 73 28  1  0  0  0  0
 74 29  1  0  0  0  0
 75 32  1  0  0  0  0
 76 33  1  0  0  0  0
 77 36  1  0  0  0  0
 78 42  1  0  0  0  0
 79 45  1  0  0  0  0
 58 80  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035962

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16,19,25-29,32-33,36,42,45,58H,4-15,17-18,20-24,30-31,34-35,37-41,43-44,46-57H2,1-3H3/b19-16+,28-25+,29-26+,32-27+,36-33+,45-42+/t58-/m1/s1

> <INCHI_KEY>
GSNFRUMSEHHPSY-CPTJBGTKSA-N

> <FORMULA>
C61H106O6

> <MOLECULAR_WEIGHT>
935.513

> <EXACT_MASS>
934.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
122.94430671042545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
21.198304394333334

> <ALOGPS_LOGS>
-8.10

> <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>
293.99989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(18:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

$$$$