4'-demethoxy-4'-N-isopentylisogriseofulvin (CHEBI:206750)

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CHEBI:206750 - 4'-demethoxy-4'-N-isopentylisogriseofulvin

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ChEBI ID	CHEBI:206750
ChEBI Name	4'-demethoxy-4'-N-isopentylisogriseofulvin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H26ClNO5
Net Charge	0
Average Mass	407.894
Monoisotopic Mass	407.14995
SMILES	COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(C)C)C[C@H]1C)C2=O
InChI	InChI=1S/C21H26ClNO5/c1-11(2)6-7-23-13-8-12(3)21(16(24)9-13)20(25)17-14(26-4)10-15(27-5)18(22)19(17)28-21/h9-12,23H,6-8H2,1-5H3/t12-,21+/m1/s1
InChIKey	FWXSSMAVADBBBU-GTJPDFRWSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (28117586)

ChEBI Ontology

Outgoing Relation(s)
	4'-demethoxy-4'-N-isopentylisogriseofulvin (CHEBI:206750) is a benzofurans (CHEBI:35259)

IUPAC Name
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(3-methylbutylamino)spiro[1-benzouran-2,6'-cyclohex-2-ene]-1',3-dione

Manual Xrefs	Databases
76802484	ChemSpider