EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198935 - Monascuspurpurone

ChEBI IDCHEBI:198935
ChEBI NameMonascuspurpurone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O5
Net Charge0
Average Mass362.466
Monoisotopic Mass362.20932
SMILESCCCCCC(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12
InChIInChI=1S/C21H30O5/c1-5-7-8-10-17(23)18-16-12-14(11-15(22)9-6-2)13(3)19(24)21(16,4)26-20(18)25/h16,18H,5-12H2,1-4H3/t16-,18+,21-/m1/s1
InChIKeyOAXAUYWDGCZYAX-PLMTUMEDSA-N
Species of MetaboliteComponentSourceComments
Monascus purpureus (ncbitaxon:5098) - DOI (10.1002/hlca.201100017)
ChEBI Ontology
Outgoing Relation(s)
Monascuspurpurone (CHEBI:198935) is a polyketide (CHEBI:26188)
IUPAC Name 
(3S,3aR,7aR)-3-hexanoyl-6,7a-dimethyl-5-(2-oxopentyl)-3a,4-dihydro-3H-1-benzouran-2,7-dione
Manual XrefsDatabases
78440757ChemSpider