Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150044
Common Name2-(5-hexadecylfuran-2-yl)-acetic acid
Systematic Name5-hexadecyl-2-furanethanoic acid
Synonyms-
Exact Mass
350.2821 (neutral)    Calculate m/z:
FormulaC22H38O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID10473105
InChIKeyMYKNDMTYMCTYAG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-2
2(23)24/h17-18H,2-16,19H2,1H3,(H,23,24)
SMILESC(CCCCCCCCCCCCC)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 Atoms25Rings1Aromatic Rings1Rotatable Bonds17
 van der Waals
Molecular Volume
384.35Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.93Molar
Refractivity
104.06