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ChEBI
> Main
CHEBI:132629 - neoline
Main
ChEBI Ontology
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ChEBI Name
neoline
ChEBI ID
CHEBI:132629
Definition
A diterpene alkaloid with formula C
24
H
39
NO
6
that is isolated from several
Aconitum
species.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
qingping liu
Supplier Information
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Molfile
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Formula
C24H39NO6
Net Charge
0
Average Mass
437.570
Monoisotopic Mass
437.27774
InChI
InChI=1S/C24H39NO6/c1-
5-
25-
10-
22(11-
29-
2)
7-
6-
15(26)
24-
13-
8-
12-
14(30-
3)
9-
23(28,16(13)
18(12)
27)
17(21(24)
25)
19(31-
4)
20(22)
24/h12-
21,26-
28H,5-
11H2,1-
4H3/t12-
,13-
,14+,15+,16-
,17+,18+,19+,20-
,21?,22+,23-
,24+/m1/s1
InChIKey
XRARAKHBJHWUHW-QVUBZLTISA-N
SMILES
[C@@]
123C4[C@@]
([C@]
5(C[C@@H]
([C@]
6(C[C@@]
1([C@@]
5([C@H]
6O)
[H]
)
[H]
)
[H]
)
OC)
O)
([C@@H]
([C@@]
2([C@]
(CC[C@@H]
3O)
(COC)
CN4CC)
[H]
)
OC)
[H]
Metabolite of Species
Details
Aconitum napellus
(NCBI:txid112591)
See:
PubMed
Aconitum brachypodum
(NCBI:txid226103)
See:
PubMed
Aconitum flavum
(NCBI:txid286045)
Found in root
(BTO:0001188)
. See:
PubMed
Aconitum pendulum
(NCBI:txid50878)
See:
PubMed
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
neoline (
CHEBI:132629
)
has parent hydride
aconitane (
CHEBI:35911
)
neoline (
CHEBI:132629
)
has role
plant metabolite (
CHEBI:76924
)
neoline (
CHEBI:132629
)
is a
bridged compound (
CHEBI:35990
)
neoline (
CHEBI:132629
)
is a
diterpene alkaloid (
CHEBI:23847
)
neoline (
CHEBI:132629
)
is a
organic heteropolycyclic compound (
CHEBI:38166
)
neoline (
CHEBI:132629
)
is a
polyether (
CHEBI:46774
)
neoline (
CHEBI:132629
)
is a
secondary alcohol (
CHEBI:35681
)
neoline (
CHEBI:132629
)
is a
tertiary alcohol (
CHEBI:26878
)
neoline (
CHEBI:132629
)
is a
tertiary amino compound (
CHEBI:50996
)
neoline (
CHEBI:132629
)
is a
triol (
CHEBI:27136
)
IUPAC Name
20-ethyl-6α,16β-dimethoxy-4-(methoxymethyl)aconitane-1α,8,14α-triol
Synonyms
Sources
(1α,6α,14α,16β)-20-ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol
IUPAC
Bullatine-B
ChemIDplus
Dideacetyldelphisine
ChemIDplus
Manual Xref
Database
C00028671
KNApSAcK
View more database links
Registry Numbers
Types
Sources
466-26-2
CAS Registry Number
KNApSAcK
466-26-2
CAS Registry Number
ChemIDplus
49059
Reaxys Registry Number
Reaxys
6237550
Reaxys Registry Number
Reaxys
8371493
Reaxys Registry Number
Reaxys
Citations
Types
Sources
21754813
PubMed citation
Europe PMC
22907155
PubMed citation
Europe PMC
23876370
PubMed citation
Europe PMC
24791539
PubMed citation
Europe PMC
26240038
PubMed citation
Europe PMC
26564737
PubMed citation
Europe PMC
26697695
PubMed citation
Europe PMC
26896350
PubMed citation
Europe PMC
27038579
PubMed citation
Europe PMC
27183898
PubMed citation
Europe PMC
27624993
PubMed citation
Europe PMC
27771457
PubMed citation
Europe PMC
Last Modified
24 November 2016