EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:201973 - Isochromophilone III

ChEBI IDCHEBI:201973
ChEBI NameIsochromophilone III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H25ClO4
Net Charge0
Average Mass352.858
Monoisotopic Mass352.14414
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@H]2CO1
InChIInChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15-,17+,19+/m0/s1
InChIKeyGJRRBURMULHWIH-WPHCLLNESA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (7649870)
Roles Classification
Biological Role:
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
ChEBI Ontology
Outgoing Relation(s)
Isochromophilone III (CHEBI:201973) is a azaphilone (CHEBI:50941)
IUPAC Name 
(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
Manual XrefsDatabases
4953150ChemSpider