Mrv1572004261608182D          

 61 60  0  0  1  0            999 V2000
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   35.7611   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7611   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1900   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.9045   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.3335   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6190    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6190    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9045    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1900    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6164    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7598    8.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 61  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036899

> <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)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29,45,48H,3-5,7,9-11,13,15-17,19,21-26,28,30-44H2,1-2H3/b8-6+,14-12+,20-18+,29-27+/t45-/m0/s1

> <INCHI_KEY>
JHXVXYRXVKMHKA-SKLKIIOGSA-N

> <FORMULA>
C47H84O5

> <MOLECULAR_WEIGHT>
729.184

> <EXACT_MASS>
728.631875805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.36053251313838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl tetracosanoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
15.890231135333336

> <ALOGPS_LOGS>
-7.93

> <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>
227.37730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:4(8Z,11Z,14Z,17Z)/24:0/0:0)

$$$$