Structure database (LMSD)

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LM IDLMFA01150051
Common Name3,4-dimethyl-5-carboxyethyl-2-furanacrylic acid
Systematic Name3-(5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl)-2E-propenoic acid
Synonyms(E)-3-(5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl)-acrylic acid
Exact Mass
238.0841 (neutral)    Calculate m/z:
FormulaC12H14O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID134812134
InChIKeyCPSCLNDMBZOUQX-HWKANZROSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H14O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3,5H,4,6H2,1-2H3
,(H,13,14)(H,15,16)/b5-3+
SMILESC(/C(O)=O)=C\C1=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 Atoms17Rings1Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
223.65Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.01Molar
Refractivity
60.81