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CHEBI:41001 - ecgonine benzoate
| Formula | C16H19NO4 |
| Net Charge | 0 |
| Average Mass | 289.331 |
| Monoisotopic Mass | 289.13141 |
| SMILES | [H][C@]12CC[C@]([H])([C@@H](C(=O)O)[C@@H](OC(=O)c3ccccc3)C1)N2C |
| InChI | InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 |
| InChIKey | GVGYEFKIHJTNQZ-RFQIPJPRSA-N |
| Wikipedia |
|---|
| Roles Classification |
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| Biological Roles: | marine xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. epitope The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds. 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) |
| ecgonine benzoate (CHEBI:41001) has functional parent ecgonine (CHEBI:4743) |
| ecgonine benzoate (CHEBI:41001) has role epitope (CHEBI:53000) |
| ecgonine benzoate (CHEBI:41001) has role human xenobiotic metabolite (CHEBI:76967) |
| ecgonine benzoate (CHEBI:41001) has role marine xenobiotic metabolite (CHEBI:83399) |
| ecgonine benzoate (CHEBI:41001) has role plant metabolite (CHEBI:76924) |
| ecgonine benzoate (CHEBI:41001) is a benzoate ester (CHEBI:36054) |
| ecgonine benzoate (CHEBI:41001) is a tropane alkaloid (CHEBI:37332) |
| IUPAC Name |
|---|
| (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
| Synonyms | Source |
|---|---|
| (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid | PDBeChem |
| 3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid | NIST Chemistry WebBook |
| BCG | DrugBank |
| BEG | DrugBank |
| (-)-benzoylecgonine | DrugBank |
| Benzoylecgonine | ChemIDplus |
| Manual Xrefs | Databases |
|---|---|
| 1QYG | PDB |
| C00002280 | KNApSAcK |
| C10847 | KEGG COMPOUND |
| DB01515 | DrugBank |
| Ecgonine_benzoate | Wikipedia |
| HMDB0041836 | HMDB |
| Citations |
|---|