Mrv0541 02241200572D          

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M  END
> <DATABASE_ID>
BMDB0010452

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-27,29,54H,4-15,17-18,20-24,28,30-53H2,1-3H3/b19-16-,27-25-,29-26-/t54-/m1/s1

> <INCHI_KEY>
TYPSCZYHWXUNQD-FQZFDGJESA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.4321

> <EXACT_MASS>
884.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
117.94756392358886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
20.505794704333333

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
272.2461

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010452

> <GENERIC_NAME>
TG(18:1(9Z)/16:0/20:2(11Z,14Z))[iso6]

$$$$