3-O-acetyl-5-methylbotcinolide (CHEBI:202117)

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CHEBI:202117 - 3-O-acetyl-5-methylbotcinolide

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ChEBI ID	CHEBI:202117
ChEBI Name	3-O-acetyl-5-methylbotcinolide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H36O9
Net Charge	0
Average Mass	444.521
Monoisotopic Mass	444.23593
SMILES	CCCCC(O)/C=C/C(=O)OC1C(C)OC(=O)C(C)C(OC(C)=O)C(C)(O)C(O)C1C
InChI	InChI=1S/C22H36O9/c1-7-8-9-16(24)10-11-17(25)31-18-12(2)19(26)22(6,28)20(30-15(5)23)13(3)21(27)29-14(18)4/h10-14,16,18-20,24,26,28H,7-9H2,1-6H3/b11-10+
InChIKey	GCTUDEYVOWVAEW-ZHACJKMWSA-N

Species of Metabolite	Component	Source	Comments
Botrytis cinerea (ncbitaxon:40559)	-	DOI (10.1016/0031-9422(96)00164-1)

ChEBI Ontology

Outgoing Relation(s)
	3-O-acetyl-5-methylbotcinolide (CHEBI:202117) is a carbonyl compound (CHEBI:36586)

IUPAC Name
(7-acetyloxy-5,6-dihydroxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl) (E)-4-hydroxyoct-2-enoate

Manual Xrefs	Databases
78444551	ChemSpider