Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150011
Common Name9-(3,4-dimethyl-5-pentylfuran-2-yl)-nonanoic acid
Systematic Name9-(5-penthyl-3,4-dimetylfuran-2-yl)-nonanoic acid
Synonyms9D5
Exact Mass
322.2508 (neutral)    Calculate m/z:
FormulaC20H34O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID13963865
HMDB IDHMDB0061645
InChIKeyGGNZKBPHAMNUOU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)2
2/h4-15H2,1-3H3,(H,21,22)
SMILESC(CC)CCC1=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 Atoms23Rings1Aromatic Rings1Rotatable Bonds13
 van der Waals
Molecular Volume
349.75Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.99Molar
Refractivity
95.07