Mrv1572004261607572D          

 59 58  0  0  1  0            999 V2000
    1.6846   -7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1383    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0763    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3329   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -5.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2710   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5275   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4656   -2.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7222   -2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6602   -3.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9168   -3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2353   -3.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310   -3.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4919   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559   -3.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8104   -3.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374   -3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0670   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1808   -3.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3855   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8623   -3.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6420   -3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6057   -3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5801   -4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2872   -3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8367   -4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1552   -4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7121   -4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4118   -4.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -3.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   -5.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3054   -3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619   -4.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7303   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1370   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7566   -5.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7922   -3.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0751   -4.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9869   -4.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8805   -3.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -4.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1471   -2.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -4.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0407   -2.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -2.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8548   -4.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -4.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2972   -2.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2434   -4.6812    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  1  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 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  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
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46 41  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 49 42  1  0  0  0  0
 49 44  1  0  0  0  0
 43 50  1  1  0  0  0
 50 45  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
 43 59  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036785

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43,46H,3-10,15-16,21-42H2,1-2H3/b13-11+,14-12+,19-17+,20-18+/t43-/m0/s1

> <INCHI_KEY>
KHHSYSTWZDFLIM-OGMNNZMBSA-N

> <FORMULA>
C45H80O5

> <MOLECULAR_WEIGHT>
701.13

> <EXACT_MASS>
700.600575676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.68307052289083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.53

> <JCHEM_LOGP>
15.001093805333332

> <ALOGPS_LOGS>
-7.83

> <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>
218.17530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:2(11Z,14Z)/22:2(13Z,16Z)/0:0)

$$$$