Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150031
Common Name15-(3,4-dimethyl-5-pentylfuran-2-yl)-pentadecanoic acid
Systematic Name15-(5-pentyl-3,4-dimethylfuran-2-yl)-pentadecanoic acid
Synonyms15D5; 3,4-dimethyl-5-pentyl-2-furanpentadecanoic acid
Exact Mass
406.3447 (neutral)    Calculate m/z:
FormulaC26H46O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131819622
HMDB IDHMDB0112081
InChIKeyWYVWYCPRCDUPPH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-1
3-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)
SMILESC(CC)CCC1=C(C)C(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 Atoms29Rings1Aromatic Rings1Rotatable Bonds19
 van der Waals
Molecular Volume
453.55Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP8.33Molar
Refractivity
122.77