Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150056
Common Name2-carboxyethyl-5-furanpentanoic acid
Systematic Name5-(5-(2-carboxyethyl)furan-2-yl)pentanoic acid
Synonyms5-carboxyethyl-2-furanpentanoic acid
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]
PubChem CID86139902
InChIKeyBLYHZIBKUKIQDU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H16O5/c13-11(14)4-2-1-3-9-5-6-10(17-9)7-8-12(15)16/h5-6H,1-4,7-8H2,(
H,13,14)(H,15,16)
SMILESC(C(O)=O)CC1=CC=C(CCCCC(=O)O)O1
StatusActive
ReferencesFurancarboxylic Acids in Cattle Urine. Sonja Bauer and Gerhard Spitteler. Helvetica quimica Acta. Volume 68, Issue 6, 25 September 1985, Pages 1635-1638.

https://onlinelibrary.wiley.com/doi/abs/10.1002/hlca.19850680616
Calculated physicochemical properties (?):
 Heavy Atoms17Rings1Aromatic Rings1Rotatable Bonds8
 van der Waals
Molecular Volume
226.29Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.09Molar
Refractivity
59.86