Mrv1572004261608352D          

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M  END
> <DATABASE_ID>
CHEM036999

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCCCC(=O)OC[C@]([H])(CO)OC(=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/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,32,34,43,46H,3-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,28-26+,34-32+/t43-/m0/s1

> <INCHI_KEY>
GOFQQJYVBCMMJP-NVEAFRPNSA-N

> <FORMULA>
C45H76O5

> <MOLECULAR_WEIGHT>
697.098

> <EXACT_MASS>
696.569275547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.78189736341486

> <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 (13E,16E)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
14.277250492

> <ALOGPS_LOGS>
-7.87

> <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>
220.40850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propyl (13E,16E)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

$$$$