Mrv1652304052023412D          

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M  END
> <DATABASE_ID>
BMDB0104228

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,31,34,39,42,56H,4-24,29-30,32-33,35-38,40-41,43-55H2,1-3H3/b27-25-,28-26-,34-31-,42-39-

> <INCHI_KEY>
MRYMDAFAIBMLCO-DKDDBUPMSA-N

> <FORMULA>
C59H106O6

> <MOLECULAR_WEIGHT>
911.4693

> <EXACT_MASS>
910.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.31369217619513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecanoyloxy)-3-[(11Z)-icos-11-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.87

> <JCHEM_LOGP>
21.03301037766667

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56590758366778

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
282.5647

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-[(11Z)-icos-11-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0104228

> <GENERIC_NAME>
TG(20:1(11Z)/16:0/20:3(5Z,8Z,11Z))

$$$$