Structure database (LMSD)

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LM IDLMFA01150048
Common Name3,4-dimethyl-5-carboxymethyl-2-furanpropanoic acid
Systematic Name3-(5-carboxymethyl-3,4-dimethylfuran-2-yl)-propionic acid
Synonyms3-(5-carboxymethyl-3,4-dimethylfuran-2-yl)-propanoic acid
Exact Mass
226.0841 (neutral)    Calculate m/z:
FormulaC11H14O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID134812132
InChIKeyQFWCXMQJOBYESS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C11H14O5/c1-6-7(2)9(5-11(14)15)16-8(6)3-4-10(12)13/h3-5H2,1-2H3,(H,12,1
3)(H,14,15)
SMILESC(=O)(O)CC1=C(C)C(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 Atoms16Rings1Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
208.99Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP1.54Molar
Refractivity
55.48