Mrv0541 02241201002D          

 66 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0010480

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-26,28,30,32,34,40,43,56H,4-15,18,22-23,27,29,31,33,35-39,41-42,44-55H2,1-3H3/b19-16-,20-17-,24-21-,28-25-,30-26-,34-32-,43-40-/t56-/m1/s1

> <INCHI_KEY>
CDDNQFZNAKVPCP-VNCWHJOSSA-N

> <FORMULA>
C59H100O6

> <MOLECULAR_WEIGHT>
905.4217

> <EXACT_MASS>
904.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
115.95146359767631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
19.94724540766667

> <ALOGPS_LOGS>
-8.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667803

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
285.9145

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010480

> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

$$$$