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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:141914 - isoretuline
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ChEBI Ontology
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ChEBI Name
isoretuline
ChEBI ID
CHEBI:141914
Definition
A monoterpenoid indole alkaloid with formula C
21
H
26
N
2
O
2
.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Mark Williams
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Formula
C21H26N2O2
Net Charge
0
Average Mass
338.444
Monoisotopic Mass
338.19943
InChI
InChI=1S/C21H26N2O2/c1-
3-
14-
11-
22-
9-
8-
21-
17-
6-
4-
5-
7-
18(17)
23(13(2)
25)
20(21)
16(12-
24)
15(14)
10-
19(21)
22/h3-
7,15-
16,19-
20,24H,8-
12H2,1-
2H3/b14-
3-
/t15-
,16+,19-
,20-
,21+/m0/s1
InChIKey
IJTKEUDLEABZCZ-YVBRLKKJSA-N
SMILES
OC[C@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(=O)C)[H]
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):
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
isoretuline (
CHEBI:141914
)
is a
acetamide (
CHEBI:27856
)
isoretuline (
CHEBI:141914
)
is a
monoterpenoid indole alkaloid (
CHEBI:65323
)
isoretuline (
CHEBI:141914
)
is a
organic heteropentacyclic compound (
CHEBI:38164
)
isoretuline (
CHEBI:141914
)
is a
primary alcohol (
CHEBI:15734
)
isoretuline (
CHEBI:141914
)
is a
tertiary amino compound (
CHEBI:50996
)
IUPAC Name
1-[(15β,19
E
)-17-hydroxycur-19-en-1-yl]ethanone
Synonyms
Sources
(19
E
)-1-acetyl-19,20-didehydro-curan-17-ol
ChemIDplus
16-epiretuline
ChEBI
16-isoretuline
ChemIDplus
Registry Numbers
Types
Sources
10388-62-2
CAS Registry Number
ChemIDplus
9088159
Reaxys Registry Number
Reaxys
Citations
Types
Sources
11509972
PubMed citation
Europe PMC
1795530
PubMed citation
Europe PMC
Last Modified
11 September 2018