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agroclavine

PropertiesImage
MNX_IDMNXM40469 Image of MNXM40469
referencechebi:65042
formulaC16H19N2
global charge1
mol weight239.342
InChIKeyXJOOMMHNYOJWCZ-UKRRQHHQSA-O
InChIInChI=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
SMILESCC1=C[C@@H]2C3=C4C(=CNC4=CC=C3)C[C@H]2[NH+](C)C1
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM40469
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])[CH2:9]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:65042
chebi:65042
XJOOMMHNYOJWCZ-UKRRQHHQSA-O 		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
XJOOMMHNYOJWCZ-UKRRQHHQSA-N 		Agroclavine

seed.compound:cpd05919
seedM:cpd05919
XJOOMMHNYOJWCZ-UKRRQHHQSA-O 		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
XJOOMMHNYOJWCZ-UKRRQHHQSA-N 		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
XJOOMMHNYOJWCZ-UKRRQHHQSA-O 		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