Mrv1572004261608152D          

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M  END
> <DATABASE_ID>
CHEM036864

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(=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/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,43,46H,3-11,13,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b14-12+,19-17+,20-18+,27-25+,33-31+/t43-/m0/s1

> <INCHI_KEY>
WKUDUYSSFQLXBQ-MCCQAOHMSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.114

> <EXACT_MASS>
698.584925612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.25105765771329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (13E)-docos-13-enoate

> <ALOGPS_LOGP>
10.39

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.81

> <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>
219.29190000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/0:0)

$$$$