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CHEBI:141642 - (13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine

ChEBI IDCHEBI:141642
ChEBI Name(13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine
Stars
ASCII Name(13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine
DefinitionA quaternary ammonium ion that is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine which carries a hydroxy group at position 8.
Last Modified13 December 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC23H26NO8
Net Charge+1
Average Mass444.460
Monoisotopic Mass444.16529
SMILES[H][C@]12c3c(cc4c(c3O)OCO4)CC[N+]1(C)C(O)c1c(ccc(OC)c1OC)[C@@H]2OC(C)=O
InChIInChI=1S/C23H25NO8/c1-11(25)32-20-13-5-6-14(28-3)21(29-4)17(13)23(27)24(2)8-7-12-9-15-22(31-10-30-15)19(26)16(12)18(20)24/h5-6,9,18,20,23,27H,7-8,10H2,1-4H3/p+1/t18-,20+,23?,24?/m1/s1
InChIKeyZMVJJIWEZXWPAJ-DIOGXUQJSA-O
ChEBI Ontology
Outgoing Relation(s)
(13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine (CHEBI:141642) has functional parent (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine (CHEBI:141640)
(13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine (CHEBI:141642) is a quaternary ammonium ion (CHEBI:35267)
IUPAC Name 
(13S,13aR)-13-acetoxy-8,14-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)-13-O-acetyl-1,8-dihydroxy-N-methylcanadineUniProt
Manual XrefsDatabases
CPD-14830MetaCyc
WO2015021561Patent
C00051965KNApSAcK
C21589KEGG COMPOUND
Citations