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CHEBI:182891 - (S)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride

ChEBI IDCHEBI:182891
ChEBI Name(S)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H24N2O2.2H2O.HCl
Net Charge0
Average Mass396.915
Monoisotopic Mass396.18159
SMILESCl.O.O.[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])([C@@H](O)c1ccnc3ccc(OC)cc13)C2
InChIInChI=1S/C20H24N2O2.ClH.2H2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;2*1H2/t13-,14-,19-,20-;;;/m0.../s1
InChIKeyMPQKYZPYCSTMEI-HVHHAJEFSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(S)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride (CHEBI:182891) is a cinchona alkaloid (CHEBI:51323)
IUPAC Name 
(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
Manual XrefsDatabases
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