Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:50:35 UTC
Update Date2022-08-31 06:44:19 UTC
Metabolite IDMMDBc0018683
Metabolite Identification
Common NamePhomapyrone B
Description4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)-2H-pyran-2-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC12H16O4
Average Mass224.256
Monoisotopic Mass224.104858995
IUPAC Name4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)-2H-pyran-2-one
Traditional Name4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one
CAS Registry NumberNot Available
SMILES
CCC(C)C(=O)CC1=CC(O)=C(C)C(=O)O1
InChI Identifier
InChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3
InChI KeyCRWYBXBKGMHTRM-UHFFFAOYSA-N