CHEBI:141639 - (13S,14R)-1,13-dihydroxy-N-methylcanadine

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ChEBI Name (13S,14R)-1,13-dihydroxy-N-methylcanadine ChEBI ID CHEBI:141639 ChEBI ASCII Name (13S,14R)-1,13-dihydroxy-N-methylcanadine Definition A quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C21H24NO6 Net Charge +1 Average Mass 386.419 Monoisotopic Mass 386.15981 InChI InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1 InChIKey NEHFHOHLVOGDCL-HVHHGIHYSA-O SMILES C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])O)C=CC(=C4OC)OC)C ChEBI Ontology Outgoing (13S,14R)-1,13-dihydroxy-N-methylcanadine (CHEBI:141639) has functional parent (S)-canadine (CHEBI:16592) (13S,14R)-1,13-dihydroxy-N-methylcanadine (CHEBI:141639) is a quaternary ammonium ion (CHEBI:35267) Incoming (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine (CHEBI:141640) has functional parent (13S,14R)-1,13-dihydroxy-N-methylcanadine (CHEBI:141639) IUPAC Name (13S,13aR)-13,14-dihydroxy-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium Synonym Source (13S,14R)-1,13-dihydroxy-N-methylcanadine UniProt Manual Xrefs Databases C21587 KEGG COMPOUND CPD-21505 MetaCyc View more database links Citations Types Sources 25485687 PubMed citation SUBMITTER 29610307 PubMed citation SUBMITTER Last Modified 20 August 2018