Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150049
Common Name3-methyl-5-carboxypropyl-2-furanpropanoic acid
Systematic Name3-(5-(3-carboxypropyl)-3-methyl-furan-2-yl)-propionic acid
Synonyms-
Exact Mass
240.0998 (neutral)    Calculate m/z:
FormulaC12H16O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID134812133
InChIKeyHZVYFXMSXIRDBK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,
13,14)(H,15,16)
SMILESC(C(=O)O)CCC1=CC(C)=C(CCC(=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 Atoms17Rings1Aromatic Rings1Rotatable Bonds7
 van der Waals
Molecular Volume
226.29Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.01Molar
Refractivity
59.98