Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150053
Common Name3,4-dimethyl-5-carboxyethyl-2-furanbutanoic acid
Systematic Name4-(5-(3-carboxyethyl)-3,4-dimethylfuran-2-yl)butanoic acid
Synonyms5-(3-carboxyethyl)-3,4-dimethyl-furan-2-yl-butanoic acid
Exact Mass
254.1154 (neutral)    Calculate m/z:
FormulaC13H18O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID134812136
InChIKeyZRPKUEWUJNRCRJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H18O5/c1-8-9(2)11(6-7-13(16)17)18-10(8)4-3-5-12(14)15/h3-7H2,1-2H3,(
H,14,15)(H,16,17)
SMILESC(C(O)=O)CC1=C(C)C(C)=C(CCCC(=O)O)O1
StatusActive
ReferencesCatabolism of fish furan fatty acids to urofuran acids in the rat. Biochimica et Biophysica Acta (BBA). Lipids and Lipid Metabolism. D. M. Sand, H. Schlenka, H.Thoma and G. Spiteller. Volume 751, Issue 3, May 1983, Pages 455-461.
https://www.sciencedirect.com/science/article/pii/0005276083903065?via%3Dihub
Calculated physicochemical properties (?):
 Heavy Atoms18Rings1Aromatic Rings1Rotatable Bonds7
 van der Waals
Molecular Volume
243.59Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.32Molar
Refractivity
64.71