Mrv1572004261608002D          

 57 56  0  0  1  0            999 V2000
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   19.3499   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM036805

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H76O5/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/h17-20,23,25,29,31,41,44H,3-16,21-22,24,26-28,30,32-40H2,1-2H3/b19-17+,20-18+,25-23+,31-29+/t41-/m0/s1

> <INCHI_KEY>
JSFIBSBZSNVLIT-MSWXXXJWSA-N

> <FORMULA>
C43H76O5

> <MOLECULAR_WEIGHT>
673.076

> <EXACT_MASS>
672.569275547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.70482373295023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11E)-icos-11-enoyloxy]propyl (5E,8E,11E)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
14.111956475333333

> <ALOGPS_LOGS>
-7.79

> <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>
208.97330000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(11E)-icos-11-enoyloxy]propyl (5E,8E,11E)-icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:3(5Z,8Z,11Z)/20:1(11Z)/0:0)

$$$$