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InChI=1S/CH4O/c1-2/h2H,1H3
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CHEBI:2519 - agroclavine
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ChEBI Name
agroclavine
ChEBI ID
CHEBI:2519
Definition
An ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8.
Stars
This entity has been manually annotated by the ChEBI Team.
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Read full article at Wikipedia
Formula
C16H18N2
Net Charge
0
Average Mass
238.32750
Monoisotopic Mass
238.14700
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/t13-
,15-
/m1/s1
InChIKey
XJOOMMHNYOJWCZ-UKRRQHHQSA-N
SMILES
[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)CN2C
Roles Classification
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
agroclavine (
CHEBI:2519
)
is a
ergot alkaloid (
CHEBI:23943
)
agroclavine (
CHEBI:2519
)
is conjugate base of
agroclavine(1+) (
CHEBI:65042
)
Incoming
agroclavine(1+) (
CHEBI:65042
)
is conjugate acid of
agroclavine (
CHEBI:2519
)
IUPAC Name
6,8-dimethyl-8,9-didehydroergoline
Synonyms
Sources
(−)-agroclavine
ChEBI
(5
R
,10
R
)-agroclavine
ChEBI
(6a
R
,10a
R
)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-
fg
]quinoline
IUPAC
8,9-didehydro-6,8-dimethylergoline
ChemIDplus
Manual Xrefs
Databases
Agroclavine
Wikipedia
C00001677
KNApSAcK
C09023
KEGG COMPOUND
CPD-12357
MetaCyc
US2835675
Patent
View more database links
Registry Numbers
Types
Sources
24966
Reaxys Registry Number
Reaxys
548-42-5
CAS Registry Number
ChemIDplus
Citations
Types
Sources
21494745
PubMed citation
Europe PMC
4399944
PubMed citation
Europe PMC
Last Modified
28 July 2014