Structure database (LMSD)

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LM IDLMFA01150034
Common Name2-(5-((3Z,13Z)-eicosa-3,13-dien-1-yl)furan-2-yl)-ethanoic acid
Systematic Name2-(5-((3Z,13Z)-eicosa-3,13-dien-1-yl)furan-2-yl)-acetic acid
Synonyms5-((3Z,13Z)-eicosa-3,13-diene-1-yl)-2-furanethanoic acid
Exact Mass
402.3134 (neutral)    Calculate m/z:
FormulaC26H42O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID23427118
InChIKeyWRGYPEJIHKRYHB-GROAESOISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-2
5(29-24)23-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23H2,1H3,(H,27,28)/b8-7-,18
-17-
SMILESC(=C/CCCCCCCC/C=C\CCCCCC)/CCC1=CC=C(CC(=O)O)O1
StatusActive
ReferencesFuran fatty acids – Beneficial or harmful to health?
Long Xua, Andrew J. Sinclair, Muniba Faiza, Daoming Li, Xianlin Han, Huiyong Yin,
Yonghua Wang. Progress in Lipid Research, Volume 68, October 2017, pp. 119-137.

https://www.sciencedirect.com/science/article/pii/S016378271730053X
Calculated physicochemical properties (?):
 Heavy Atoms29Rings1Aromatic Rings1Rotatable Bonds19
 van der Waals
Molecular Volume
448.27Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP8.04Molar
Refractivity
122.34