Isochromophilone VIII (CHEBI:203062)

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CHEBI:203062 - Isochromophilone VIII

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ChEBI ID	CHEBI:203062
ChEBI Name	Isochromophilone VIII
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Submitter	MetaboLights
Downloads	Molfile

Formula	C21H27ClO5
Net Charge	0
Average Mass	394.895
Monoisotopic Mass	394.15470
SMILES	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1
InChI	InChI=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+/m1/s1
InChIKey	MMOJJYPBNVVCGY-LYLCUPBQSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (8626234)

ChEBI Ontology

Outgoing Relation(s)
	Isochromophilone VIII (CHEBI:203062) is a cyclohexenones (CHEBI:48953)

IUPAC Name
[(7R,8R,8aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate

Manual Xrefs	Databases
8561435	ChemSpider