EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213622 - Isochromophilone II

ChEBI IDCHEBI:213622
ChEBI NameIsochromophilone II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H27ClO4
Net Charge0
Average Mass390.907
Monoisotopic Mass390.15979
SMILESCCC(C)C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(CC(C)=O)C2=CO1
InChIInChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9?
InChIKeyQEPMTPAOVMUVBT-ZOGOLRRHSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (7649871)
ChEBI Ontology
Outgoing Relation(s)
Isochromophilone II (CHEBI:213622) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
5-chloro-3-[(1E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one
Manual XrefsDatabases
78444162ChemSpider