Mrv1572004261618092D          

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M  END
> <DATABASE_ID>
CHEM039728

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-33,36,39,58H,4-6,9,12-15,22-24,29,34-35,37-38,40-57H2,1-3H3/b10-7+,11-8+,19-16+,20-17+,21-18+,28-25+,31-30+,32-26+,33-27+,39-36+/t58-/m1/s1

> <INCHI_KEY>
XOMXKRAKVORAHN-BWPBWMHLSA-N

> <FORMULA>
C61H98O6

> <MOLECULAR_WEIGHT>
927.449

> <EXACT_MASS>
926.736340876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
116.11210196330303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
19.750617767666668

> <ALOGPS_LOGS>
-8.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867990076264

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
298.46629999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

$$$$