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agroclavine

Properties

Image

Occurences in reactions

MNX_ID

MNXM40469

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

formula

C₁₆H₁₉N₂

charge

mass

239.15428

reference

InChIKey

XJOOMMHNYOJWCZ-UKRRQHHQSA-O

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

SMILES

CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:65042 chebi:65042	agroclavine (6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-7-ium 6,8-dimethyl-8,9-didehydroergolin-6-ium agroclavine(1+)
kegg.compound:C09023 keggC:C09023	Agroclavine
seed.compound:cpd05919 seedM:cpd05919	Agroclavine (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaen-6-ium 8,9-Didehydro-6,8-dimethylergoline 8,9-didehydro-6,8-dimethylergoline agroclavine ergoline
CHEBI:2519 chebi:2519	agroclavine (-)-agroclavine (5R,10R)-agroclavine (6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline 6,8-dimethyl-8,9-didehydroergoline 8,9-didehydro-6,8-dimethylergoline
metacyc.compound:CPD-12357 metacycM:CPD-12357	agroclavine (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaen-6-ium 8,9-didehydro-6,8-dimethylergoline ergoline
keggC:M_C09023 seedM:M_cpd05919	secondary/obsolete/fantasy identifier