Mrv1572004261608162D          

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M  END
> <DATABASE_ID>
CHEM036882

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O5/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/h5-8,11-14,17-19,21-23,39,42H,3-4,9-10,15-16,20,24-38H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,21-18+,23-22+/t39-/m0/s1

> <INCHI_KEY>
CSDZCNPUYBKFSO-SVPMKRCNSA-N

> <FORMULA>
C41H66O5

> <MOLECULAR_WEIGHT>
638.974

> <EXACT_MASS>
638.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.99466894168296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
8.57

> <JCHEM_LOGP>
12.137054175333333

> <ALOGPS_LOGS>
-7.53

> <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>
203.12110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/0:0)

$$$$