Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150030
Common Name15-(3-methyl-5-pentylfuran-2-yl)-pentadecanoic acid
Systematic Name15-(5-pentyl-3-methylfuran-2-yl)-pentadecanoic acid
Synonyms15M5; 3-methyl-5-pentyl-2-furanpentadecanoic acid
Exact Mass
392.3290 (neutral)    Calculate m/z:
FormulaC25H44O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131819623
HMDB IDHMDB0112082
InChIKeyZXUFZNDRPGKIFV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H44O3/c1-3-4-15-18-23-21-22(2)24(28-23)19-16-13-11-9-7-5-6-8-10-12-1
4-17-20-25(26)27/h21H,3-20H2,1-2H3,(H,26,27)
SMILESC(CC)CCC1=CC(C)=C(CCCCCCCCCCCCCCC(=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 Atoms28Rings1Aromatic Rings1Rotatable Bonds19
 van der Waals
Molecular Volume
436.25Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP8.02Molar
Refractivity
118.03