Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150046
Common Name3-(3-methylfuran-2,5-diyl)-dipropionic acid
Systematic Name3-methylfuran-(2,5-diyl)-dipropionic acid
Synonyms3-methyl-5-carboxyethyl-2-furanpropanoic 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 CID86080306
InChIKeyLVVGOPQBDMGEIB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C11H14O5/c1-7-6-8(2-4-10(12)13)16-9(7)3-5-11(14)15/h6H,2-5H2,1H3,(H,12,
13)(H,14,15)
SMILESC1(CCC(=O)O)OC(CCC(=O)O)=CC=1C
StatusActive
ReferencesFuran fatty acids – Beneficial or harmful to health?
Long Xua, Andrew J. Sinclair, Muniba Faiza, Daoming Li, Xianlin Han, Huiyong Yin,
Yonghua Wang. Progress in Lipid Research, Volume 68, October 2017, pp. 119-137.

https://www.sciencedirect.com/science/article/pii/S016378271730053X
Calculated physicochemical properties (?):
 Heavy Atoms16Rings1Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
208.99Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP1.62Molar
Refractivity
55.36