Structure database (LMSD)

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LM IDLMFA01070047
Common Namemethyl 5R,6R-epoxy-9E-eicosen-7-ynoate
Systematic Namemethyl 5R,6R-epoxy-9E-eicosen-7-ynoate
Synonyms-
Exact Mass
334.2508 (neutral)    Calculate m/z:
FormulaC21H34O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 21:4;O
PubChem CID137323811
InChIKeyIFPYWNUVVZGOJV-OKLSWEBGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h12-13,19-20H,3-11,15,17-18H2,1-2H3/b13-12+/t19-,20-/m1/s1
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SMILES
C([C@H]1O[C@@H]1C#C/C=C/CCCCCCCCCC)CCC(OC)=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 Atoms24Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
375.31Topological Polar
Surface Area
38.83Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP5.76Molar
Refractivity
99.70