Penctrimertone (CHEBI:214198)

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CHEBI:214198 - Penctrimertone

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ChEBI ID	CHEBI:214198
ChEBI Name	Penctrimertone
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C27H32O7
Net Charge	0
Average Mass	468.546
Monoisotopic Mass	468.21480
SMILES	CO[C@]12Oc3c(C)c([C@H](C)C(C)=O)c(C=O)c(O)c3C[C@]1(C)C(=O)C(C)=C1C2=CO[C@H](C)[C@H]1C
InChI	InChI=1S/C27H32O7/c1-12(16(5)29)21-14(3)24-18(23(30)19(21)10-28)9-26(7)25(31)15(4)22-13(2)17(6)33-11-20(22)27(26,32-8)34-24/h10-13,17,30H,9H2,1-8H3/t12-,13-,17-,26-,27-/m1/s1
InChIKey	JGYKHWVTGFRSEB-MXEQJBATSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (32860875)

ChEBI Ontology

Outgoing Relation(s)
	Penctrimertone (CHEBI:214198) is a xanthenes (CHEBI:38835)

IUPAC Name
(3R,4S,6aR,12aR)-8-hydroxy-12a-methoxy-3,4,5,6a,11-pentamethyl-6-oxo-10-[(2S)-3-oxobutan-2-yl]-4,7-dihydro-3H-isochromeno[8,7-b]chromene-9-carbaldehyde