Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03090010
Common Name11,12-EpETrE
Systematic Name(5E,8Z)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
Synonyms-
Exact Mass
320.2351 (neutral)    Calculate m/z:
FormulaC20H32O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHepoxilins [FA0309]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
PubChem CID53480479
HMDB IDHMDB0010409
InChIKeyDXOYQVHGIODESM-IQCOFVSKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)2
2/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10-
SMILESCCCCC/C=C/CC1OC1C/C=C\C/C=C/CCCC(=O)O
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