Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150045
Common Name5-((E)-hept-4-en-2-yne-1-one-1-yl)-2-furanacrylic acid
Systematic Name(E)-3-(5-((E)-hept-4-en-2-ynoyl)-furan-2-yl)-acrylic acid
Synonyms(E)-3-(5-((E)-hept-4-en-2-yn-1-yl)-furan-2-yl)-acrylic acid; wyerone
Exact Mass
244.0736 (neutral)    Calculate m/z:
FormulaC14H12O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
PubChem CID6123028
InChIKeyZLZFXXJOALTVDA-FJMRRMLCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H
2,1H3,(H,16,17)/b4-3+,10-8+
SMILESC(=O)(C#C/C=C/CC)C1=CC=C(/C=C/C(=O)O)O1
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 Atoms18Rings1Aromatic Rings1Rotatable Bonds4
 van der Waals
Molecular Volume
241.54Topological Polar
Surface Area
67.51Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP2.53Molar
Refractivity
66.92