Mrv1572004261608152D          

 52 51  0  0  1  0            999 V2000
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    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0953   -8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   -8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2387   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9506   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6651   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8098   -7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8098   -6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  1  0  0  0  0
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 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 51 21  1  0  0  0  0
 36 52  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036874

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,36,39H,3-4,6,8-10,12,14-16,19,22-35H2,1-2H3/b7-5+,13-11+,18-17+,21-20+/t36-/m0/s1

> <INCHI_KEY>
FREHMCALCYKHTM-YTMXTPPYSA-N

> <FORMULA>
C38H66O5

> <MOLECULAR_WEIGHT>
602.941

> <EXACT_MASS>
602.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.23405411023333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
11.889113150333333

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
185.96830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:4(8Z,11Z,14Z,17Z)/15:0/0:0)

$$$$