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ChEBI
> Main
CHEBI:132643 - N-deethylaconine
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ChEBI Ontology
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ChEBI Name
N-deethylaconine
ChEBI ID
CHEBI:132643
Definition
A diterpene alkaloid with formula C
22
H
35
NO
6
, originally isolated from
Aconitum carmichaeli
.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
qingping liu
Supplier Information
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Formula
C22H35NO6
Net Charge
0
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 (Br
o
nsted 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