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didehydroagroclavine

Properties

Image

Occurences in reactions

MNX_ID

MNXM1100307

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₁₆H₁₇N₂

charge

mass

237.13862

reference

InChIKey

CATKRDCRCIXECQ-UKRRQHHQSA-N

InChI

InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1

SMILES

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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:65036 chebi:65036	didehydroagroclavine (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,5,9,12,14-hexaen-6-ium 6,7-didehydroagroclavine 6,8-dimethyl-6,7,8,9-tetradehydroergolin-6-ium
kegg.compound:C20457 keggC:C20457	6,8-Dimethyl-6,7,8,9-tetradehydroergoline
seed.compound:cpd31112 seedM:cpd31112	6,8-Dimethyl-6,7,8,9-tetradehydroergoline (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,5,9,12,14-hexaen-6-ium 6,8-dimethyl-6,7,8,9-tetradehydroergoline
metacyc.compound:CPD-14460 metacycM:CPD-14460	6,8-dimethyl-6,7,8,9-tetradehydroergoline (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,5,9,12,14-hexaen-6-ium
keggC:M_C20457 seedM:M_cpd31112	secondary/obsolete/fantasy identifier