Mrv1572004261607442D          

 67 66  0  0  1  0            999 V2000
    7.2565   -3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8668   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3991    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9314    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5659   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -3.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1787    0.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    0.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392   -0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    1.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005    0.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    2.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919    2.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    1.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    1.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -1.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -2.5091    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  2  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 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  2  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  2  0  0  0  0
 29 27  2  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  2  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  6  0  0  0
 48 43  1  0  0  0  0
 49  6  1  0  0  0  0
 50  8  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 21  1  0  0  0  0
 59 22  1  0  0  0  0
 60 23  1  0  0  0  0
 61 26  1  0  0  0  0
 62 27  1  0  0  0  0
 63 28  1  0  0  0  0
 64 29  1  0  0  0  0
 65 32  1  0  0  0  0
 66 34  1  0  0  0  0
 41 67  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036700

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26-29,32,34,41,44H,3-5,7,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,22-21+,23-18+,28-26+,29-27+,34-32+/t41-/m0/s1

> <INCHI_KEY>
IRIIDLWTFLCEMW-SRETYJKCSA-N

> <FORMULA>
C43H66O5

> <MOLECULAR_WEIGHT>
662.996

> <EXACT_MASS>
662.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.47096173385174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
12.302348191999998

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778378693104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477371596363

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
214.55630000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

$$$$