Mrv1572004261618062D          

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M  END
> <DATABASE_ID>
CHEM039716

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,50H,4-6,9,12-15,18,21-23,28-49H2,1-3H3/b10-7+,11-8+,19-16+,20-17+,26-24+,27-25+

> <INCHI_KEY>
ODGFVMFYWXNDET-BEWXUOIFSA-N

> <FORMULA>
C53H90O6

> <MOLECULAR_WEIGHT>
823.297

> <EXACT_MASS>
822.673740618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
105.31087004354447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-(tetradecanoyloxy)propyl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.46

> <JCHEM_LOGP>
17.641755074333332

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
257.1919000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-(tetradecanoyloxy)propyl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(18:3(9Z,12Z,15Z)/14:0/18:3(9Z,12Z,15Z))[iso3]

$$$$