Mrv1572004261608192D          

 59 58  0  0  1  0            999 V2000
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   11.2480    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6770    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3966    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6822    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2532    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8243    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1085    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3953    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3953    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6809    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.5400    6.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 59  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036913

> <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])CCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,41,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-40H2,1-2H3/b7-5+,13-11+,19-17+,25-23+,31-29+/t41-/m0/s1

> <INCHI_KEY>
RIRRWYKZEDZUDS-KOFJXUOWSA-N

> <FORMULA>
C43H74O5

> <MOLECULAR_WEIGHT>
671.06

> <EXACT_MASS>
670.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.93315136692901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
10.19

> <JCHEM_LOGP>
13.750034818666665

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
210.08990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0/0:0)

$$$$