Structure database (LMSD)
Return to Databases Overview

  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]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevFA 12:4;O3
PubChem CID123979
HMDB IDHMDB0061112
CHEBI ID41254
CAYMAN ID10007133
InChIKeyWMCQWXZMVIETAO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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,13,14)(H,15,16)
Click to highlight InChI
SMILES
O1C(CCC)=C(C)C(C(O)=O)=C1CCC(O)=O
Click to highlight SMILES
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