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CHEBI:60056 - cocaine(1+)

ChEBI IDCHEBI:60056
ChEBI Namecocaine(1+)
Stars
DefinitionThe conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3.
Last Modified10 March 2014
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC17H22NO4
Net Charge+1
Average Mass304.366
Monoisotopic Mass304.15433
SMILES[H][C@]12CC[C@]([H])([C@@H](C(=O)OC)[C@@H](OC(=O)c3ccccc3)C1)[NH+]2C
InChIInChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1
InChIKeyZPUCINDJVBIVPJ-LJISPDSOSA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
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)
cocaine(1+) (CHEBI:60056) has role human metabolite (CHEBI:77746)
cocaine(1+) (CHEBI:60056) is a ammonium ion derivative (CHEBI:35274)
cocaine(1+) (CHEBI:60056) is a tropane alkaloid (CHEBI:37332)
cocaine(1+) (CHEBI:60056) is conjugate acid of cocaine (CHEBI:27958)
Incoming Relation(s)
cocaine hydrochloride (CHEBI:613010) has part cocaine(1+) (CHEBI:60056)
cocaine (CHEBI:27958) is conjugate base of cocaine(1+) (CHEBI:60056)
IUPAC Name 
(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane
Synonym  Source
cocaine cationChEBI
UniProt Name  Source
cocaineUniProt
Registry NumbersSources
Gmelin:341636Gmelin
Gmelin:2542129Gmelin