Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150004
Common Name3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid
Systematic Name3-carboxy-4-methyl-5-propyl-2-furanpropanoic 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]
PubChem CID123979
HMDB IDHMDB0061112
CAYMAN ID10007133
InChIKeyWMCQWXZMVIETAO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,1
3,14)(H,15,16)
SMILESO1C(CCC)=C(C)C(C(O)=O)=C1CCC(O)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings1Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
226.29Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.26Molar
Refractivity
60.36