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CHEBI:59908 - ecgoninium methyl ester(1+)

ChEBI IDCHEBI:59908
ChEBI Nameecgoninium methyl ester(1+)
Stars
DefinitionThe conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3.
Last Modified10 March 2014
SubmitterAnne Morgat
DownloadsMolfile
FormulaC10H18NO3
Net Charge+1
Average Mass200.258
Monoisotopic Mass200.12812
SMILES[H][C@]12CC[C@]([H])([C@@H](C(=O)OC)[C@@H](O)C1)[NH+]2C
InChIInChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1
InChIKeyQIQNNBXHAYSQRY-UYXSQOIJSA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
ecgoninium methyl ester(1+) (CHEBI:59908) has role human metabolite (CHEBI:77746)
ecgoninium methyl ester(1+) (CHEBI:59908) is a ammonium ion derivative (CHEBI:35274)
ecgoninium methyl ester(1+) (CHEBI:59908) is conjugate acid of ecgonine methyl ester (CHEBI:31529)
Incoming Relation(s)
ecgonine methyl ester (CHEBI:31529) is conjugate base of ecgoninium methyl ester(1+) (CHEBI:59908)
IUPAC Name 
(1R,2R,3S,5S)-3-hydroxy-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane
UniProt Name  Source
ecgonine methyl esterUniProt