Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150013
Common Name11-(3-methyl-5-pentylfuran-2-yl)-undecanoic acid
Systematic Name11-(5-pentyl-3-methylfuran-2-yl)-undecanoic acid
Synonyms11M5; MeF(11,5); 3-methyl-5-pentyl-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]
AbbrevFA 21:3;O
PubChem CID11056824
HMDB IDHMDB0031005
CAYMAN ID25862
InChIKeyQDTBMEGPXZUECM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)
Click to highlight InChI
SMILES
C(CC)CCC1=CC(C)=C(CCCCCCCCCCC(=O)O)O1
Click to highlight SMILES
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 Atoms24Rings1Aromatic Rings1Rotatable Bonds15
 van der Waals
Molecular Volume
367.05Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.46Molar
Refractivity
99.57