Mrv1572004261608522D          

 61 60  0  0  1  0            999 V2000
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    1.3776   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8105   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6671   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8092   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6671   -8.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -6.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249   -9.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5249   -6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6684   -6.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249   -5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0947   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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  6  4  1  0  0  0  0
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 60 31  1  0  0  0  0
 39 61  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM037102

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,39,42H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-38H2,1-2H3/b7-5+,13-11+,16-14+,18-17+,21-20+,25-24+,31-29+/t39-/m0/s1

> <INCHI_KEY>
YKMUZDMOVVCPRZ-OEKWROEWSA-N

> <FORMULA>
C41H66O5

> <MOLECULAR_WEIGHT>
638.974

> <EXACT_MASS>
638.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.32997133579707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.69

> <JCHEM_LOGP>
12.137054175333333

> <ALOGPS_LOGS>
-7.56

> <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>
203.12110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropyl (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)/16:1(9Z)/0:0)

$$$$