MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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didehydroagroclavine

	Properties	Image
MNX_ID	MNXM1100307
reference	chebi:65036
formula	C₁₆H₁₇N₂
global charge	1
mol weight	237.326
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]2C3=CC=CC4=C3C(=CN4)C[C@H]2[N+](C)=C1

MNX internals

InChI (mnx)	InChI=1/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 (mnx)	[CH3:1][C:10]1=[CH:6][C@@H:13]2[C:12]3=[C:16]4[C:11](=[CH:8][NH:17][C:14]4=[CH:5][CH:3]=[CH:4]3)[CH2:7][C@H:15]2[N+:18]([CH3:2])=[CH:9]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:65036 chebi:65036 CATKRDCRCIXECQ-UKRRQHHQSA-N	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 CATKRDCRCIXECQ-UKRRQHHQSA-N	6,8-Dimethyl-6,7,8,9-tetradehydroergoline
seed.compound:cpd31112 seedM:cpd31112 CATKRDCRCIXECQ-UKRRQHHQSA-N	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 CATKRDCRCIXECQ-UKRRQHHQSA-N	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