Mrv1652304052010472D          

 71 70  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0098071

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,55H,4-15,17-18,20-24,29-54H2,1-3H3/b19-16-,27-25-,28-26-/t55-/m0/s1

> <INCHI_KEY>
HJFZDYGJDQBLQJ-DBVOMTASSA-N

> <FORMULA>
C58H106O6

> <MOLECULAR_WEIGHT>
899.48

> <EXACT_MASS>
898.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
119.69702478093035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(11Z)-icos-11-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
20.95036336933333

> <ALOGPS_LOGS>
-8.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
276.8471

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(11Z)-icos-11-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0098071

> <GENERIC_NAME>
TG(15:0/20:1(11Z)/20:2n6)

$$$$