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CHEBI:63860 - (S)-nicotinium N-α-D-glucosiduronate

ChEBI IDCHEBI:63860
ChEBI Name(S)-nicotinium N-α-D-glucosiduronate
Stars
ASCII Name(S)-nicotinium N-alpha-D-glucosiduronate
DefinitionAn N-glycosylpyridine that is the N-α-D-glucosiduronyl derivative of (S)-nicotine.
Last Modified19 October 2012
SubmitterSteve
DownloadsMolfile
FormulaC16H22N2O6
Net Charge0
Average Mass338.360
Monoisotopic Mass338.14779
SMILES[H][C@@]1(c2ccc[n+]([C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2)CCCN1C
InChIInChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15-/m0/s1
InChIKeySAWAIULJDYFLPD-SOAFEQHCSA-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)-nicotinium N-α-D-glucosiduronate (CHEBI:63860) has functional parent (S)-nicotine (CHEBI:17688)
(S)-nicotinium N-α-D-glucosiduronate (CHEBI:63860) has role metabolite (CHEBI:25212)
(S)-nicotinium N-α-D-glucosiduronate (CHEBI:63860) is a N-glycosylpyridine (CHEBI:36979)
(S)-nicotinium N-α-D-glucosiduronate (CHEBI:63860) is a iminium betaine (CHEBI:35285)
IUPAC Name 
1-(α-D-glucopyranuronosyl)-3-[(2S)-1-methylpyrrolidin-2-yl]pyridinium
Synonyms  Source
nicotine N-glucuronideChEBI
Nicotine glucuronideChemIDplus
(S)-1-alpha-D-glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)pyridinium inner saltChemIDplus
3,4,5-trihydroxy-6-[5-(1-methylpyrrolidin-2-yl)pyridin-1-yl]-oxane-2-carboxylateHMDB
Manual XrefsDatabases
HMDB0001272HMDB
Registry NumbersSources
CAS:152306-59-7ChemIDplus
Citations