CHEBI:16512 - (S)-N-methylcanadine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (S)-N-methylcanadine
ChEBI ID CHEBI:16512
ChEBI ASCII Name (S)-N-methylcanadine
Definition A quaternary ammonium ion that is (S)-canadine bearing an N-methyl substituent.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:429, CHEBI:12414, CHEBI:15869, CHEBI:18767
Supplier Information
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Formula C21H24NO4
Net Charge +1
Average Mass 354.41960
Monoisotopic Mass 354.16998
InChI InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1
InChIKey IPABSWBNWMXCHM-LBOXEOMUSA-N
SMILES [H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3OCOc3cc21
ChEBI Ontology
Outgoing (S)-N-methylcanadine (CHEBI:16512) has functional parent (S)-canadine (CHEBI:16592)
(S)-N-methylcanadine (CHEBI:16512) is a quaternary ammonium ion (CHEBI:35267)
Incoming (S)-1-hydroxy-N-methylcanadine (CHEBI:141633) has functional parent (S)-N-methylcanadine (CHEBI:16512)
(S)-cis-N-methylcanadine (CHEBI:50540) is a (S)-N-methylcanadine (CHEBI:16512)
(S)-trans-N-methylcanadine (CHEBI:50541) is a (S)-N-methylcanadine (CHEBI:16512)
IUPAC Name
(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium
Synonyms Sources
(S)-N-methylcanadine ChEBI
(S)-N-Methylcanadine KEGG COMPOUND
Manual Xrefs Databases
C00026136 KNApSAcK
C02915 KEGG COMPOUND
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Registry Numbers Types Sources
4160644 Beilstein Registry Number Beilstein
4160644 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
12357384 PubMed citation Europe PMC
Last Modified
29 March 2023