Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150018
Common Name11-(3-methyl-5-propylfuran-2-yl)-undecanoic acid
Systematic Name11-(5-propyl-3-methylfuran-2-yl)-undecanoic acid
Synonyms11M3; 3-methyl-5-propyl-2-furanundecanoic acid
Exact Mass
308.2351 (neutral)    Calculate m/z:
FormulaC19H32O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID71339239
HMDB IDHMDB0061646
InChIKeyXZOBJEOEOJXQBF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H32O3/c1-3-12-17-15-16(2)18(22-17)13-10-8-6-4-5-7-9-11-14-19(20)21/h
15H,3-14H2,1-2H3,(H,20,21)
SMILESCCCC1=CC(C)=C(CCCCCCCCCCC(=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 Atoms22Rings1Aromatic Rings1Rotatable Bonds13
 van der Waals
Molecular Volume
332.45Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.68Molar
Refractivity
90.33