N-deethylaconine (CHEBI:132643)

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CHEBI:132643 - N-deethylaconine

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ChEBI Name	N-deethylaconine

ChEBI ID	CHEBI:132643

Definition	A diterpene alkaloid with formula C₂₂H₃₅NO₆, originally isolated from Aconitum carmichaeli.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	qingping liu

Supplier Information

Download	Molfile XML SDF

Formula

C22H35NO6

Net Charge

Average Mass

409.517

Monoisotopic Mass

409.24644

InChI

InChI=1S/C22H35NO6/c1-27-9-20-5-4-13(29-3)22-11-6-10-12(28-2)7-21(26,14(11)16(10)24)15(17(25)18(20)22)19(22)23-8-20/h10-19,23-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+,17+,18-,19?,20+,21-,22+/m1/s1

InChIKey

PDABPTYWNOHVBF-NIAAMCKKSA-N

SMILES

[C@@]123[C@]4([C@@](CNC1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])(COC)CC[C@@H]3OC)[H]

Metabolite of Species	Details
Aconitum carmichaelii (NCBI:txid85363)	Found in root (BTO:0001188). See: PubMed

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via alkaloid )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	N-deethylaconine (CHEBI:132643) has parent hydride aconitane (CHEBI:35911) N-deethylaconine (CHEBI:132643) has role plant metabolite (CHEBI:76924) N-deethylaconine (CHEBI:132643) is a bridged compound (CHEBI:35990) N-deethylaconine (CHEBI:132643) is a diterpene alkaloid (CHEBI:23847) N-deethylaconine (CHEBI:132643) is a organic heteropolycyclic compound (CHEBI:38166) N-deethylaconine (CHEBI:132643) is a polyether (CHEBI:46774) N-deethylaconine (CHEBI:132643) is a secondary alcohol (CHEBI:35681) N-deethylaconine (CHEBI:132643) is a secondary amino compound (CHEBI:50995) N-deethylaconine (CHEBI:132643) is a tertiary alcohol (CHEBI:26878) N-deethylaconine (CHEBI:132643) is a tetrol (CHEBI:33573)

IUPAC Name

1α,16β-dimethoxy-4-(methoxymethyl)aconitane-6α,8,14α-triol

Synonym	Source
(1α,6α,14α,16β)-1,16-dimethoxy-4-(methoxymethyl)aconitane-6,8,14-triol	IUPAC

Manual Xref	Database
101552717	PubChem
View more database links

Citation	Type	Source
22223386	PubMed citation	Europe PMC

Last Modified

14 December 2016

CHEBI:132643 - N-deethylaconine

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