Mrv1572004261608362D          

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M  END
> <DATABASE_ID>
CHEM037005

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,30,32,45,48H,3-10,15-16,21-23,25,27-29,31,33-44H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,26-24+,32-30+/t45-/m0/s1

> <INCHI_KEY>
ZCSNYIFMHKELAC-GQNBHJMUSA-N

> <FORMULA>
C47H80O5

> <MOLECULAR_WEIGHT>
725.152

> <EXACT_MASS>
724.600575676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.60693684683675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(13E,16E)-docosa-13,16-dienoyloxy]-3-hydroxypropan-2-yl (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.29

> <JCHEM_LOGP>
15.166387821999999

> <ALOGPS_LOGS>
-7.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
229.61050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.69e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(13E,16E)-docosa-13,16-dienoyloxy]-3-hydroxypropan-2-yl (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

$$$$