Methyl penicyrone (CHEBI:215803)

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CHEBI:215803 - Methyl penicyrone

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ChEBI ID	CHEBI:215803
ChEBI Name	Methyl penicyrone
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C25H36O7
Net Charge	0
Average Mass	448.556
Monoisotopic Mass	448.24610
SMILES	COc1c(C)c([C@@](C)(O)/C=C(\C)C(OC)/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)oc(=O)c1C
InChI	InChI=1S/C25H36O7/c1-13(11-23(6,27)20-15(3)19(29-10)16(4)21(26)30-20)18(28-9)14(2)12-24(7)22-25(8,32-22)17(5)31-24/h11-12,17-18,22,27H,1-10H3/b13-11+,14-12+/t17-,18?,22+,23+,24+,25-/m1/s1
InChIKey	HNPREDVUCQUXRJ-HSUPQFAFSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	DOI (10.1007/s10600-018-2316-0)

ChEBI Ontology

Outgoing Relation(s)
	Methyl penicyrone (CHEBI:215803) is a pyranone (CHEBI:37963)

IUPAC Name
6-[(2S,3E,6E)-2-hydroxy-5-methoxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one