Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03080017
Common Name5S,6R-EpETrE
Systematic Name5S,6R-epoxy-8Z,11Z,14Z-eicosatrienoic acid
Synonyms5S,6R-EET
Exact Mass
320.2351 (neutral)    Calculate m/z:
FormulaC20H32O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassEpoxyeicosatrienoic acids [FA0308]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
PubChem CID40490652
CAYMAN ID50211
InChIKeyVBQNSZQZRAGRIX-GSKBNKFLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)2
2/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/t18-,
19+/m1/s1
SMILESC(/C=C\C[C@H]1O[C@H]1CCCC(=O)O)/C=C\C/C=C\CCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
358.01Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.00Molar
Refractivity
96.58