EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:208297 - Nipyrone A

ChEBI IDCHEBI:208297
ChEBI NameNipyrone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H20O3
Net Charge0
Average Mass224.300
Monoisotopic Mass224.14124
SMILESCC[C@H](C)C[C@H](C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C13H20O3/c1-5-8(2)6-9(3)12-7-11(14)10(4)13(15)16-12/h7-9,14H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyXGKUCWRDDUBLFW-IUCAKERBSA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger (ncbitaxon:5061) - PubMed (31185700)
ChEBI Ontology
Outgoing Relation(s)
Nipyrone A (CHEBI:208297) is a pyranone (CHEBI:37963)
IUPAC Name 
4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one
Manual XrefsDatabases
76117754ChemSpider