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CHEBI:65042 - agroclavine(1+)
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ChEBI Name
agroclavine(1+)
ChEBI ID
CHEBI:65042
Definition
An ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3.
Stars
This entity has been manually annotated by the ChEBI Team.
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Molfile
Formula
C16H19N2
Net Charge
+1
Average Mass
239.33550
Monoisotopic Mass
239.15428
InChI
InChI=1S/C16H18N2/c1-
10-
6-
13-
12-
4-
3-
5-
14-
16(12)
11(8-
17-
14)
7-
15(13)
18(2)
9-
10/h3-
6,8,13,15,17H,7,9H2,1-
2H3/p+1/t13-
,15-
/m1/s1
InChIKey
XJOOMMHNYOJWCZ-UKRRQHHQSA-O
SMILES
[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C
ChEBI Ontology
Outgoing
agroclavine(1+) (
CHEBI:65042
)
is a
ammonium ion derivative (
CHEBI:35274
)
agroclavine(1+) (
CHEBI:65042
)
is conjugate acid of
agroclavine (
CHEBI:2519
)
Incoming
agroclavine (
CHEBI:2519
)
is conjugate base of
agroclavine(1+) (
CHEBI:65042
)
IUPAC Name
6,8-dimethyl-8,9-didehydroergolin-6-ium
Synonyms
Sources
(6a
R
,10a
R
)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-
fg
]quinolin-7-ium
IUPAC
agroclavine
UniProt
Manual Xref
Database
CPD-12357
MetaCyc
View more database links
Last Modified
26 June 2012