Pestalofone A (CHEBI:206500)

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CHEBI:206500 - Pestalofone A

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ChEBI ID	CHEBI:206500
ChEBI Name	Pestalofone A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C16H22O3
Net Charge	0
Average Mass	262.349
Monoisotopic Mass	262.15689
SMILES	CC(C)=C/C=C1\C[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
InChI	InChI=1S/C16H22O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h5-7,13,15,17H,8-9H2,1-4H3/b12-6+/t13-,15-,16+/m0/s1
InChIKey	XPTXPZUFXASXPQ-KHCQGZIYSA-N

Species of Metabolite	Component	Source	Comments
Pestalotiopsis fici (ncbitaxon:393283)	-	PubMed (19101157)

ChEBI Ontology

Outgoing Relation(s)
	Pestalofone A (CHEBI:206500) is a oxacycle (CHEBI:38104)

IUPAC Name
(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one

Manual Xrefs	Databases
23334578	ChemSpider