Mrv0541 02241200582D          

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M  END
> <DATABASE_ID>
BMDB0010461

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H106O6/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/h16,19,25-28,30-31,56H,4-15,17-18,20-24,29,32-55H2,1-3H3/b19-16-,28-25-,30-26-,31-27-/t56-/m1/s1

> <INCHI_KEY>
SQBMPFCSSGSZFV-NJMQHVKGSA-N

> <FORMULA>
C59H106O6

> <MOLECULAR_WEIGHT>
911.4693

> <EXACT_MASS>
910.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
120.7771076200093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
21.03301037766667

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
282.5647

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010461

> <GENERIC_NAME>
TG(18:1(9Z)/18:1(9Z)/20:2(11Z,14Z))[iso3]

$$$$