Mrv1572004261608582D          

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M  END
> <DATABASE_ID>
CHEM037144

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,30,34,36,45,48H,3-11,13,15-17,19,21-27,29,31-33,35,37-44H2,1-2H3/b14-12+,20-18+,30-28+,36-34+/t45-/m0/s1

> <INCHI_KEY>
FCWYUZIWWXYQOC-KNEPBFQCSA-N

> <FORMULA>
C47H84O5

> <MOLECULAR_WEIGHT>
729.184

> <EXACT_MASS>
728.631875805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.3418789826857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.77

> <JCHEM_LOGP>
15.890231135333336

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
227.37730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(24:0/20:4(5Z,8Z,11Z,14Z)/0:0)

$$$$