EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:199997 - Simple Pyrone 2

ChEBI IDCHEBI:199997
ChEBI NameSimple Pyrone 2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC9H10O4
Net Charge0
Average Mass182.175
Monoisotopic Mass182.05791
SMILESCOc1cc(=O)oc([C@@H]2CO2)c1C
InChIInChI=1S/C9H10O4/c1-5-6(11-2)3-8(10)13-9(5)7-4-12-7/h3,7H,4H2,1-2H3/t7-/m0/s1
InChIKeyXAJSQXFNZBKEET-ZETCQYMHSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/s0040-4039(97)00525-x)
ChEBI Ontology
Outgoing Relation(s)
Simple Pyrone 2 (CHEBI:199997) is a pyranone (CHEBI:37963)
IUPAC Name 
4-methoxy-5-methyl-6-(oxiran-2-yl)pyran-2-one
Manual XrefsDatabases
78435932ChemSpider