Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01070046
Common Name5R,6R-epoxy-9E-eicosen-7-ynoic acid
Systematic Name5R,6R-epoxy-9E-eicosen-7-ynoic acid
Synonyms-
Exact Mass
320.2351 (neutral)    Calculate m/z:
FormulaC20H32O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID137323810
InChIKeyAKIUOASIMQPHHW-MCBHFWOFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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)22/h11-12,18-19H,2-10,14,16-17H2,1H3,(H,21,22)/b12-11+/t18-,19-/m1/s1
Click to highlight InChI
SMILES
C([C@H]1O[C@@H]1C#C/C=C/CCCCCCCCCC)CCC(O)=O
Click to highlight SMILES
StatusActive
ReferencesEpoxy Acetylenic Lipids: Their analogues and derivatives. Dmitry V. Kuklev and Valery Dembitsky. Progress in Lipid Research, Volume 56, 2014, pp. 67-91.

https://www.sciencedirect.com/science/article/pii/S0163782714000423
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
358.01Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.67Molar
Refractivity
95.31