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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: | 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. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. marine xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms. 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 |
|---|