Structure Database (LMSD)

O O O O O
Common Name
Khellin
Systematic Name
5,8-Dimethoxy-2-methyl-6,7-furanochromone
Synonyms
LM ID
LMPK13110001
Formula
C14H12O5
Exact Mass
Calculate m/z
260.068475
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Benzopyranoids [PK1311]

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
Pubmed ID: 27936681

Other Databases

Wikipedia
Khellin
KEGG ID
C09010
CHEBI ID
6133
PubChem CID
3828

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