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CHEBI:67115 - ecgonone methyl ester

ChEBI IDCHEBI:67115
ChEBI Nameecgonone methyl ester
Stars
DefinitionThe methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone).
Last Modified30 March 2015
SubmitterSteve
DownloadsMolfile
FormulaC10H15NO3
Net Charge0
Average Mass197.234
Monoisotopic Mass197.10519
SMILES[H][C@]12CC[C@]([H])([C@@H](C(=O)OC)C(=O)C1)N2C
InChIInChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/t6-,7+,9+/m0/s1
InChIKeyWXEMSGQRTGSYOG-LKEWCRSYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
ecgonone methyl ester (CHEBI:67115) is a cyclic ketone (CHEBI:3992)
ecgonone methyl ester (CHEBI:67115) is a methyl ester (CHEBI:25248)
ecgonone methyl ester (CHEBI:67115) is a organic heterobicyclic compound (CHEBI:27171)
ecgonone methyl ester (CHEBI:67115) is a tertiary amino compound (CHEBI:50996)
ecgonone methyl ester (CHEBI:67115) is a tropane alkaloid (CHEBI:37332)
ecgonone methyl ester (CHEBI:67115) is conjugate base of ecgononium methyl ester(1+) (CHEBI:66941)
Incoming Relation(s)
ecgononium methyl ester(1+) (CHEBI:66941) is conjugate acid of ecgonone methyl ester (CHEBI:67115)
IUPAC Name 
methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
Registry NumbersSources
Reaxys:7204103Reaxys