Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07040150
Common NameIsolinderanolide E
Systematic Name3Z-hexadecylidene-4R-hydroxy-5-methylideneoxolan-2-one
Synonyms-
Exact Mass
336.2664 (neutral)    Calculate m/z:
FormulaC21H36O3
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassLactones [FA0704]
AbbrevFA 21:3;O
PubChem CID15929284
InChIKeyHFEZVKMFKXUREP-BAJRHXEMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17,20,22H,2-16H2,1H3/b19-17-/t20-/m0/s1
Click to highlight InChI
SMILES
O1C(=O)/C(=C\CCCCCCCCCCCCCCC)/[C@@H](O)C1=C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic RingsRotatable Bonds14
 van der Waals
Molecular Volume
377.95Topological Polar
Surface Area
48.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.11Molar
Refractivity
100.15