Oxopropylisoherqueinone A/B (CHEBI:207928)

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CHEBI:207928 - Oxopropylisoherqueinone A/B

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ChEBI ID	CHEBI:207928
ChEBI Name	Oxopropylisoherqueinone A/B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H22O8
Net Charge	0
Average Mass	414.410
Monoisotopic Mass	414.13147
SMILES	CC(=O)C[C@]1(O)C(=O)C2=c3c(c(O)cc(C)c3=C3O[C@H](C)C(C)(C)[C@]3(O)C2=O)C1=O
InChI	InChI=1S/C22H22O8/c1-8-6-11(24)13-14-12(8)19-22(29,20(4,5)10(3)30-19)18(27)15(14)17(26)21(28,16(13)25)7-9(2)23/h6,10,24,28-29H,7H2,1-5H3/t10-,21-,22+/m1/s1
InChIKey	JTTZHLULDJWTKM-QUKVIPBPSA-N

Species of Metabolite	Component	Source	Comments
Penicilliumspecies (ncbitaxon:5081)	-	PubMed (30889916)

ChEBI Ontology

Outgoing Relation(s)
	Oxopropylisoherqueinone A/B (CHEBI:207928) is a naphthofuran (CHEBI:39270)

IUPAC Name
(5R,7aR,9R)-3,5,7a-trihydroxy-1,8,8,9-tetramethyl-5-(2-oxopropyl)-9H-phenaleno[1,2-b]uran-4,6,7-trione

Manual Xrefs	Databases
73930390	ChemSpider