Mrv1652304202021022D          

 66 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB112279

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8-9,11-12,16-21,25-28,30-32,35,41,44,56H,4-7,10,13-15,22-24,29,33-34,36-40,42-43,45-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,44-41-

> <INCHI_KEY>
XEDSLDIDAJFMNV-LJUQFGOVSA-N

> <FORMULA>
C59H94O6

> <MOLECULAR_WEIGHT>
899.3741

> <EXACT_MASS>
898.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
112.36855790760379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
18.861480437666664

> <ALOGPS_LOGS>
-8.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5659064163737915

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
289.26430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112279

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

$$$$