Mrv1572004261608142D          

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M  END
> <DATABASE_ID>
CHEM036849

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=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])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,27,29,39,42H,3-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3/b13-11+,16-14+,19-17+,23-22+,29-27+/t39-/m0/s1

> <INCHI_KEY>
JUFRUXYUYTWCEP-DXRSVMFESA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
643.006

> <EXACT_MASS>
642.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.77120254550181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11E)-octadec-11-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
12.860897488666666

> <ALOGPS_LOGS>
-7.71

> <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>
200.88790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(11E)-octadec-11-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0)

$$$$