N-deethylaconine (CHEBI:132643)

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CHEBI:132643 - N-deethylaconine

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ChEBI ID	CHEBI:132643
ChEBI Name	N-deethylaconine
Stars
Definition	A diterpene alkaloid with formula C₂₂H₃₅NO₆, originally isolated from Aconitum carmichaeli.
Last Modified	14 December 2016
Submitter	liuqingping
Downloads	Molfile

Formula	C22H35NO6
Net Charge	0
Average Mass	409.523
Monoisotopic Mass	409.24644
SMILES	[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@]1([H])C2NC[C@]4(COC)CC[C@H](OC)[C@@]23[C@]4([H])[C@H]1O
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

Species of Metabolite	Component	Source	Comments
Aconitum carmichaelii (ncbitaxon:85363)	root (BTO:0001188)	PubMed (22223386)

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	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.

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
101552717	PubChem Compound

Citations