Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150021
Common Name11-(3,4-dimethyl-5-butylfuran-2-yl)-undecanoic acid
Systematic Name11-(5-butyl-3,4-dimethylfuran-2-yl)-undecanoic acid
Synonyms11D4; 3,4-dimethyl-5-butyl-2-furanundecanoic acid
Exact Mass
336.2664 (neutral)    Calculate m/z:
FormulaC21H36O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID13963852
HMDB IDHMDB0112072
InChIKeyHHLJTVKQHLQNRZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H36O3/c1-4-5-14-19-17(2)18(3)20(24-19)15-12-10-8-6-7-9-11-13-16-21(2
2)23/h4-16H2,1-3H3,(H,22,23)
SMILESC(C)CCC1=C(C)C(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 Atoms24Rings1Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
367.05Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.38Molar
Refractivity
99.69