Met009379: Agglomerone
Metabolite Information
Name
Agglomerone
IUPAC Name
5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
Molecular Formula
C13H18O4
Molecular Weight
238.28
Exact Mass
238.1205091
SMILES
CC(C)C(=O)C1C(=O)C=C(C(C1=O)(C)C)OC
InChIKey
NQBCCNHGJDEUDS-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organic oxygen compounds
Class:
Organooxygen compounds
Subclass:
Carbonyl compounds
Crops containing this metabolite
ginger
Metabolite Spectrum Accession Label