Mrv1572004261608522D          

 61 60  0  0  1  0            999 V2000
   27.0473   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    2.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    3.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    4.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    4.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    6.5408    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  1  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  1  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
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 47 42  1  0  0  0  0
 41 48  1  6  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 13  1  0  0  0  0
 53 17  1  0  0  0  0
 54 19  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 25  1  0  0  0  0
 58 27  1  0  0  0  0
 59 31  1  0  0  0  0
 60 33  1  0  0  0  0
 41 61  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM037103

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O5/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/h5,7,11,13,17,19,21-22,25,27,31,33,41,44H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21+,27-25-,33-31+/t41-/m0/s1

> <INCHI_KEY>
FEIXBHFPDYRMBE-AAGCIHPDSA-N

> <FORMULA>
C43H72O5

> <MOLECULAR_WEIGHT>
669.044

> <EXACT_MASS>
668.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.71786056546551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
9.83

> <JCHEM_LOGP>
13.388113161999998

> <ALOGPS_LOGS>
-7.76

> <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>
211.20650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

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

$$$$