(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate (CHEBI:69894)

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ChEBI Name	(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate

ChEBI ID	CHEBI:69894

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

C19H26O4

Net Charge

Average Mass

318.40730

Monoisotopic Mass

318.18311

InChI

InChI=1S/C19H26O4/c1-10(2)18(21)23-17-14-11(3)9-22-16(14)15(20)13-8-6-7-12(4)19(13,17)5/h9-10,12-13,17H,6-8H2,1-5H3/t12-,13-,17+,19+/m0/s1

InChIKey

QCRWAFVWZAWSSH-CLKWJJAWSA-N

SMILES

[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)C(C)C)c1c(C)coc1C2=O

Metabolite of Species	Details
Pittocaulon velatum (IPNI:238587-1)	Found in root (BTO:0001188). Methanol extract of dried and ground stems and roots See: PubMed
Pittocaulon velatum (IPNI:238587-1)	Found in stem (BTO:0001300). 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 (4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate )

ChEBI Ontology
Outgoing	(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate (CHEBI:69894) has role metabolite (CHEBI:25212) (4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate (CHEBI:69894) is a sesquiterpenoid (CHEBI:26658)

Citation	Type	Source
21661732	PubMed citation	Europe PMC

Last Modified

22 September 2014

General Comment
2014-10-17	Suggested Classification: ISA:naphthofuran(CHEBI:39270); ISA:benzofurans(CHEBI:35259); ISA:aromatic ketone(CHEBI:76224); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:furans(CHEBI:24129); ISA:carboxylic ester(CHEBI:33308); ISA:organonitrogen compound(CHEBI:35352); ISA:monocarboxylic acid(CHEBI:25384); ISA:ether(CHEBI:25698);