Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01070042
Common Nameethyl 5R,6R-epoxy-7-eicosynoate
Systematic Nameethyl 5R,6R-epoxy-eicos-7-ynoate
Synonyms-
Exact Mass
350.2821 (neutral)    Calculate m/z:
FormulaC22H38O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID-
InChIKeyLZAQRTYTZUGVMN-NHCUHLMSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H38O3/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/h20-21H,3-14,16,18-19H2,1-2H3/t20-,21-/m1/s1
SMILESC([C@H]1O[C@@H]1C#CCCCCCCCCCCCC)CCC(OCC)=O
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 Bonds16
 van der Waals
Molecular Volume
395.25Topological Polar
Surface Area
38.83Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP6.66Molar
Refractivity
104.90