Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150009
Common Name9-(3,4-dimethyl-5-propylfuran-2-yl)-nonanoic acid
Systematic Name9-(5-propyl-3,4-dimethylfuran-2-yl)-nonanoic acid
Synonyms9D3
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID13963864
HMDB IDHMDB0061644
InChIKeyNMZGYZMOQZXEOU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O3/c1-4-11-16-14(2)15(3)17(21-16)12-9-7-5-6-8-10-13-18(19)20/h4-1
3H2,1-3H3,(H,19,20)
SMILESCCCC1=C(C)C(C)=C(CCCCCCCCC(=O)O)O1
StatusActive
ReferencesFuran fatty acids: Occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Gerhard Spiteller. Lipids, Volume 40, Issue 8, August 2005. pp 755–771.

https://link.springer.com/article/10.1007/s11745-005-1438-5
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings1Rotatable Bonds11
 van der Waals
Molecular Volume
315.15Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.21Molar
Refractivity
85.84