Structure Database (LMSD)
Common Name
Khellin
Systematic Name
5,8-Dimethoxy-2-methyl-6,7-furanochromone
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Khellin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
HSMPDPBYAYSOBC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C)OC=1C(OC)=C1C(C=CO1)=C2OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ammi visnaga
(#1053409)
Magnoliopsida
(#3398)
Khellin and Visnagin, Furanochromones from Ammi visnaga (L.) Lam., as Potential Bioherbicides.,
J Agric Food Chem, 2016
J Agric Food Chem, 2016
Pubmed ID:
27936681
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
3
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
209.09
Topological Polar Surface Area
61.81
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
5
logP
3.76
Molar Refractivity
70.21
Admin
Created at
-
Updated at
1st Aug 2024