Mrv1572004261618112D          

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M  END
> <DATABASE_ID>
CHEM039737

> <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)OCC(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-33,37-38,40-41,54H,4-15,18,21-23,28-29,34-36,39,42-53H2,1-3H3/b19-16+,20-17+,26-24+,27-25+,32-30+,33-31+,40-37+,41-38+

> <INCHI_KEY>
DVRTXZUHGFUXSB-OVZLQWTMSA-N

> <FORMULA>
C57H94O6

> <MOLECULAR_WEIGHT>
875.373

> <EXACT_MASS>
874.705040747

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
110.70040295355426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.37

> <JCHEM_LOGP>
18.696186421

> <ALOGPS_LOGS>
-8.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56594718557974

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
277.82910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3]

$$$$