EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202589 - Isochromophilone IV

ChEBI IDCHEBI:202589
ChEBI NameIsochromophilone IV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H27ClO5
Net Charge0
Average Mass394.895
Monoisotopic Mass394.15470
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1
InChIInChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20+,21-/m0/s1
InChIKeyMMOJJYPBNVVCGY-CTQGMABPSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (7649870)
ChEBI Ontology
Outgoing Relation(s)
Isochromophilone IV (CHEBI:202589) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
[(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
Manual XrefsDatabases
4953606ChemSpider