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

ChEBI IDCHEBI:141639
ChEBI Name(13S,14R)-1,13-dihydroxy-N-methylcanadine
Stars
ASCII Name(13S,14R)-1,13-dihydroxy-N-methylcanadine
DefinitionA 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of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups.
Last Modified20 August 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H24NO6
Net Charge+1
Average Mass386.424
Monoisotopic Mass386.15981
SMILES[H][C@]12c3c(cc4c(c3O)OCO4)CC[N+]1(C)Cc1c(ccc(OC)c1OC)[C@@H]2O
InChIInChI=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
InChIKeyNEHFHOHLVOGDCL-HVHHGIHYSA-O
ChEBI Ontology
Outgoing Relation(s)
(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 Relation(s)
(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
UniProt Name  Source
(13S,14R)-1,13-dihydroxy-N-methylcanadineUniProt
Manual XrefsDatabases
CPD-21505MetaCyc
C21587KEGG COMPOUND
Citations