Mrv1572004261608162D          

 61 60  0  0  1  0            999 V2000
   22.5150   -4.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -6.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2640   -3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -5.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3389   -2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -5.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0879   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1628   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -4.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4887   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -3.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5636   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8895    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1405   -0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4665    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7175   -0.1543    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
   20.6426   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8936   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8187   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0698   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336   -2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3957   -2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1085   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6467   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8574   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9727   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5315   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3027   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1266   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3776   -1.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5496   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546   -1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5537   -3.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245   -0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8797   -2.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8006   -2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7035   -1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6648   -2.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7619   -3.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7397   -1.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -3.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3126   -0.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0656   -1.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5414    1.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636   -3.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3167   -1.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2196   -0.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0517   -2.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 47 40  1  0  0  0  0
 47 42  1  0  0  0  0
 41 48  1  1  0  0  0
 48 43  1  0  0  0  0
 49  5  1  0  0  0  0
 50  7  1  0  0  0  0
 51 11  1  0  0  0  0
 52 12  1  0  0  0  0
 53 13  1  0  0  0  0
 54 14  1  0  0  0  0
 55 17  1  0  0  0  0
 56 18  1  0  0  0  0
 57 19  1  0  0  0  0
 58 20  1  0  0  0  0
 59 23  1  0  0  0  0
 60 25  1  0  0  0  0
 41 61  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036886

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,41,44H,3-4,6,8-10,15-16,21-22,24,26-40H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+/t41-/m0/s1

> <INCHI_KEY>
CMOADEJDYGMJFA-HVYXBKJISA-N

> <FORMULA>
C43H72O5

> <MOLECULAR_WEIGHT>
669.044

> <EXACT_MASS>
668.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.20444159159007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11E,14E)-icosa-11,14-dienoyloxy]propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
13.388113161999998

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
211.20650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(11E,14E)-icosa-11,14-dienoyloxy]propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)

$$$$