Mrv1652304052012282D          

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M  END
> <DATABASE_ID>
BMDB0098924

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-32,34-35,41,44,56H,4-6,8-9,11-15,18,21-24,29-30,33,36-40,42-43,45-55H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,34-31+,35-32-,44-41-/t56-/m0/s1

> <INCHI_KEY>
FPYFZMBEIFEBFV-RQWIKRHESA-N

> <FORMULA>
C59H98O6

> <MOLECULAR_WEIGHT>
903.427

> <EXACT_MASS>
902.736340876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
115.2158556916518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (11Z,17Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
10.54

> <JCHEM_LOGP>
19.585323751

> <ALOGPS_LOGS>
-8.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565906416389607

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
287.03110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (11Z,17Z)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0098924

> <GENERIC_NAME>
TG(16:0/20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

$$$$