Mrv1572004261608542D          

 67 66  0  0  1  0            999 V2000
   11.9266   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1966   -4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0067   -4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2768   -5.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0869   -5.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6270   -5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4371   -5.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9772   -4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7072   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2473   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9772   -2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1671   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8971   -1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0869   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5468   -2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7367   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1966   -2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3865   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8464   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0362   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658   -3.0138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6860   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957   -4.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -4.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160   -2.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5468   -4.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7367   -6.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570   -4.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7072   -6.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8971   -3.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -2.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0574   -3.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6270   -3.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4371   -0.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8169   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4667   -1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1164   -1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1164   -3.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759   -3.1697    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  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 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  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  2  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  6  1  0  0  0  0
 51  7  1  0  0  0  0
 52  8  1  0  0  0  0
 53 11  1  0  0  0  0
 54 12  1  0  0  0  0
 55 13  1  0  0  0  0
 56 14  1  0  0  0  0
 57 17  1  0  0  0  0
 58 18  1  0  0  0  0
 59 19  1  0  0  0  0
 60 21  1  0  0  0  0
 61 22  1  0  0  0  0
 62 23  1  0  0  0  0
 63 25  1  0  0  0  0
 64 27  1  0  0  0  0
 65 31  1  0  0  0  0
 66 33  1  0  0  0  0
 41 67  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM037108

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27,31,33,41,44H,3-4,9-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,22-21+,23-18+,27-25+,33-31+/t41-/m0/s1

> <INCHI_KEY>
VWVKSXGRTNEJFD-NWQYHILHSA-N

> <FORMULA>
C43H66O5

> <MOLECULAR_WEIGHT>
662.996

> <EXACT_MASS>
662.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.91295467319864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
12.302348191999998

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
214.55630000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/0:0)

$$$$