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> Main
CHEBI:64429 - chanoclavine-I aldehyde
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ChEBI Name
chanoclavine-I aldehyde
ChEBI ID
CHEBI:64429
Definition
An enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C16H18N2O
Net Charge
0
Average Mass
254.32690
Monoisotopic Mass
254.14191
InChI
InChI=1S/C16H18N2O/c1-
10(9-
19)
6-
13-
12-
4-
3-
5-
14-
16(12)
11(8-
18-
14)
7-
15(13)
17-
2/h3-
6,8-
9,13,15,17-
18H,7H2,1-
2H3/b10-
6+/t13-
,15-
/m1/s1
InChIKey
XFKPUSAZRRAPSC-HEESEWQSSA-N
SMILES
CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23
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
chanoclavine-I aldehyde (
CHEBI:64429
)
has functional parent
chanoclavine-I (
CHEBI:3576
)
chanoclavine-I aldehyde (
CHEBI:64429
)
is a
enal (
CHEBI:51688
)
chanoclavine-I aldehyde (
CHEBI:64429
)
is a
ergot alkaloid (
CHEBI:23943
)
chanoclavine-I aldehyde (
CHEBI:64429
)
is a
organic heterotricyclic compound (
CHEBI:26979
)
chanoclavine-I aldehyde (
CHEBI:64429
)
is a
secondary amino compound (
CHEBI:50995
)
chanoclavine-I aldehyde (
CHEBI:64429
)
is conjugate base of
chanoclavine-I aldehyde(1+) (
CHEBI:71487
)
Incoming
chanoclavine-I aldehyde(1+) (
CHEBI:71487
)
is conjugate acid of
chanoclavine-I aldehyde (
CHEBI:64429
)
IUPAC Name
(2
E
)-
2-
methyl-
3-
[(4
R
,5
R
)-
4-
(methylamino)-
1,3,4,5-
tetrahydrobenzo[
cd
]indol-
5-
yl]prop-
2-
enal
Registry Number
Type
Source
20087508
Reaxys Registry Number
Reaxys
Citations
Types
Sources
20039019
PubMed citation
Europe PMC
20102147
PubMed citation
Europe PMC
20435769
PubMed citation
Europe PMC
20526482
PubMed citation
Europe PMC
21494745
PubMed citation
Europe PMC
21898587
PubMed citation
Europe PMC
Last Modified
12 October 2022