Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-13 11:41:54 UTC |
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Update Date | 2021-09-14 15:39:03 UTC |
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HMDB ID | HMDB0041836 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Benzoyl ecgonine |
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Description | Benzoyl ecgonine, also known as BCG or BEG, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on Benzoyl ecgonine. |
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Structure | [H][C@@]1(CC2CCC([C@@H]1C(O)=O)N2C)OC(=O)C1=CC=CC=C1 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 |
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Synonyms | Value | Source |
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(-)-Benzoylecgonine | HMDB | (1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid | HMDB | (1R,2R,3S,5S)-8-Methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid | HMDB | 3-(BENZOYLOXY)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylIC ACID | HMDB | BCG | HMDB | BEG | HMDB | Benzoylecgonine | HMDB | Benzoylecgonine hydrate | HMDB | Benzoylecgonine solution | HMDB | Benzoylecogonine | HMDB | Ecgonine benzoate | HMDB | O-Benzoyl-(-)-ecgonine | HMDB | O-Benzoylecgonine | HMDB | (2S,3S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | HMDB | Benzoylecgonine, (1R-(2-endo,3-exo))-isomer | HMDB | Benzoyl ecgonine | MeSH |
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Chemical Formula | C16H19NO4 |
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Average Molecular Weight | 289.3264 |
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Monoisotopic Molecular Weight | 289.131408101 |
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IUPAC Name | (2S,3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
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Traditional Name | (2S,3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
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CAS Registry Number | 519-09-5 |
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SMILES | [H][C@@]1(CC2CCC([C@@H]1C(O)=O)N2C)OC(=O)C1=CC=CC=C1 |
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InChI Identifier | 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 |
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InChI Key | GVGYEFKIHJTNQZ-HOAMVYINSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Piperidinecarboxylic acid
- Tropane alkaloid
- Benzoyl
- Dicarboxylic acid or derivatives
- Piperidine
- N-alkylpyrrolidine
- Pyrrolidine
- Amino acid or derivatives
- Carboxylic acid ester
- Amino acid
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Amine
- Carbonyl group
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 195 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Benzoyl ecgonine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-9300000000-2744be9f1b527a82cbd4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzoyl ecgonine GC-MS (1 TMS) - 70eV, Positive | splash10-0a4j-9610000000-67e335ee9149b74d3c8f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzoyl ecgonine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 10V, Positive-QTOF | splash10-006x-0490000000-b318fb29702eb5424d35 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 20V, Positive-QTOF | splash10-0ab9-0950000000-12bed261b67b5013666e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 40V, Positive-QTOF | splash10-0a4j-9800000000-3a17195c76e52677183c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 10V, Negative-QTOF | splash10-000f-0190000000-083b9c17aad363499aa7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 20V, Negative-QTOF | splash10-006x-1490000000-2fc324c6b5bed2c47666 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 40V, Negative-QTOF | splash10-00bi-3900000000-deb0d1b5a143fa9057b1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 10V, Positive-QTOF | splash10-006x-0490000000-73dcb4693bdcc9d793a7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 20V, Positive-QTOF | splash10-00di-0940000000-c6242975d7a936a067a9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 40V, Positive-QTOF | splash10-059y-2910000000-f6eeecc6ba0155e0b530 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 10V, Negative-QTOF | splash10-00di-0490000000-ea962da37561e20e77d8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 20V, Negative-QTOF | splash10-00b9-8920000000-186f5b09ff6d5345cb78 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl ecgonine 40V, Negative-QTOF | splash10-004i-9210000000-af339a4c2382019d4d68 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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