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CHEBI:210232 - 5-Chloroisorotiorin

ChEBI IDCHEBI:210232
ChEBI Name5-Chloroisorotiorin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H23ClO5
Net Charge0
Average Mass414.885
Monoisotopic Mass414.12340
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1
InChIInChI=1S/C23H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23+/m0/s1
InChIKeyQJSWSNAZIVGTFZ-UNSJDTSZSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (7592055)
ChEBI Ontology
Outgoing Relation(s)
5-Chloroisorotiorin (CHEBI:210232) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(6aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyluro[2,3-h]isochromene-6,8-dione
Manual XrefsDatabases
8539944ChemSpider