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CHEBI:141640 - (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine

ChEBI IDCHEBI:141640
ChEBI Name(13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine
Stars
ASCII Name(13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine
DefinitionA quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester.
Last Modified28 April 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC23H26NO7
Net Charge+1
Average Mass428.461
Monoisotopic Mass428.17038
SMILES[H][C@]12c3c(cc4c(c3O)OCO4)CC[N+]1(C)Cc1c(ccc(OC)c1OC)[C@@H]2OC(C)=O
InChIInChI=1S/C23H25NO7/c1-12(25)31-22-14-5-6-16(27-3)21(28-4)15(14)10-24(2)8-7-13-9-17-23(30-11-29-17)20(26)18(13)19(22)24/h5-6,9,19,22H,7-8,10-11H2,1-4H3/p+1/t19-,22+,24?/m1/s1
InChIKeyUNFCTLFLKCGAOK-LOMQJKJHSA-O
ChEBI Ontology
Outgoing 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)
(13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine (CHEBI:141640) is a quaternary ammonium ion (CHEBI:35267)
Incoming 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)
IUPAC Name 
(13S,13aR)-13-acetoxy-14-hydroxy-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-hydroxy-N-methylcanadineUniProt
Manual XrefsDatabases
CPD-14829MetaCyc
C21588KEGG COMPOUND
Citations