(1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate (CHEBI:69896)

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ChEBI Name	(1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate

ChEBI ID	CHEBI:69896

Definition	A natural product found in Pittocaulon velatum.

Stars	This entity has been manually annotated by a third party.

Supplier Information

Download	Molfile XML SDF

Formula

C19H24O5

Net Charge

Average Mass

332.39090

Monoisotopic Mass

332.16237

InChI

InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16+,18-,19-/m0/s1

InChIKey

WNPQEVZAOIQRLM-MFLGIWNWSA-N

SMILES

[H][C@@]12CC[C@H](C)[C@@]3(C)[C@H](OC(=O)C(C)C)c4c(C)coc4C(=O)[C@@]13O2

Metabolite of Species	Details
Pittocaulon velatum (IPNI:238587-1)	Found in stem (BTO:0001300). Methanol extract of dried and ground stems and roots See: PubMed
Pittocaulon velatum (IPNI:238587-1)	Found in root (BTO:0001188). Methanol extract of dried and ground stems and roots See: PubMed

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via (1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate )

ChEBI Ontology
Outgoing	(1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate (CHEBI:69896) has role metabolite (CHEBI:25212) (1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate (CHEBI:69896) is a benzofurans (CHEBI:35259)

Citation	Type	Source
21661732	PubMed citation	Europe PMC

Last Modified

22 September 2014

General Comment
2014-10-17	Suggested Classification: ISA:aromatic ketone(CHEBI:76224); ISA:oxacycle(CHEBI:38104); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:furans(CHEBI:24129); ISA:carboxylic ester(CHEBI:33308); ISA:ether(CHEBI:25698); ISA:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352); ISA:epoxide(CHEBI:32955);