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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Formula C16H18N2
Net Charge 0
Average Mass 238.32750
Monoisotopic Mass 238.147
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 )
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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
(5R,10R)-agroclavine ChEBI
(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline IUPAC
8,9-didehydro-6,8-dimethylergoline ChemIDplus
Database Links Databases
Agroclavine Wikipedia
C00001677 KNApSAcK
C09023 KEGG COMPOUND
CPD-12357 MetaCyc
US2835675 Patent
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Registry Numbers Types Sources
24966 Reaxys Registry Number Reaxys
548-42-5 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
21494745 PubMed citation Europe PMC
4399944 PubMed citation Europe PMC
Last Modified
28 July 2014