Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150017
Common Name9-(3-methyl-5-propylfuran-2-yl)-nonanoic acid
Systematic Name9-(5-propyl-3-methylfuran-2-yl)-nonanoic acid
Synonyms9M3; 3-methyl-5-propyl-2-furannonanoic acid
Exact Mass
280.2038 (neutral)    Calculate m/z:
FormulaC17H28O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID86017621
HMDB IDHMDB0094642
InChIKeyKBPXPNAPONVMFL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H28O3/c1-3-10-15-13-14(2)16(20-15)11-8-6-4-5-7-9-12-17(18)19/h13H,3-
12H2,1-2H3,(H,18,19)
SMILESCCCC1=CC(C)=C(CCCCCCCCC(=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 Atoms20Rings1Aromatic Rings1Rotatable Bonds11
 van der Waals
Molecular Volume
297.85Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.90Molar
Refractivity
81.10