Structure database (LMSD)

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LM IDLMFA01070048
Common Nameethyl 5R,6R-epoxy-9E-eicosen-7-ynoate
Systematic Nameethyl 5R,6R-epoxy-9E-eicosen-7-ynoate
Synonyms-
Exact Mass
348.2664 (neutral)    Calculate m/z:
FormulaC22H36O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID137323812
InChIKeyUHYQLOYIYUQZJO-SVKRATOZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-21(25-20)18-16-19-22(23)24-4-2/h13-14,20-21H,3-12,16,18-19H2,1-2H3/b14-13+/t20-,21-/m1/s1
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SMILES
C([C@H]1O[C@@H]1C#C/C=C/CCCCCCCCCC)CCC(OCC)=O
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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 Atoms25Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
392.61Topological Polar
Surface Area
38.83Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP6.44Molar
Refractivity
104.80