Mrv1572004261608162D          

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M  END
> <DATABASE_ID>
CHEM036885

> <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)CCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O5/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/h5,7,11,13,17-20,23,25,41,44H,3-4,6,8-10,12,14-16,21-22,24,26-40H2,1-2H3/b7-5+,13-11+,19-17+,20-18+,25-23+/t41-/m0/s1

> <INCHI_KEY>
UCEIHNHHMYDTNZ-XTKHBTIMSA-N

> <FORMULA>
C43H74O5

> <MOLECULAR_WEIGHT>
671.06

> <EXACT_MASS>
670.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.81336610968904

> <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 (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
10.09

> <JCHEM_LOGP>
13.750034818666665

> <ALOGPS_LOGS>
-7.78

> <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>
210.08990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(11E)-icos-11-enoyloxy]propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/0:0)

$$$$