Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:55:03 UTC |
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Update Date | 2022-03-07 02:55:50 UTC |
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HMDB ID | HMDB0038593 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Calystegin A3 |
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Description | Calystegin A3 belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Calystegin A3 has been detected, but not quantified in, several different foods, such as alcoholic beverages, eggplants (Solanum melongena), potatos (Solanum tuberosum), and sweet potatos (Ipomoea batatas). This could make calystegin A3 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Calystegin A3. |
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Structure | InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2 |
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Synonyms | Not Available |
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Chemical Formula | C7H13NO3 |
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Average Molecular Weight | 159.183 |
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Monoisotopic Molecular Weight | 159.089543287 |
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IUPAC Name | 8-azabicyclo[3.2.1]octane-1,2,3-triol |
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Traditional Name | 8-azabicyclo[3.2.1]octane-1,2,3-triol |
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CAS Registry Number | 131580-36-4 |
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SMILES | OC1CC2CCC(O)(N2)C1O |
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InChI Identifier | InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2 |
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InChI Key | XOCBOVUINUHZJA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Tropane alkaloids |
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Sub Class | Not Available |
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Direct Parent | Tropane alkaloids |
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Alternative Parents | |
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Substituents | - Tropane alkaloid
- Piperidine
- Cyclic alcohol
- Pyrrolidine
- 1,2-diol
- Hemiaminal
- Secondary alcohol
- Alkanolamine
- Secondary aliphatic amine
- Polyol
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Organonitrogen compound
- Organopnictogen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Calystegin A3,1TMS,isomer #1 | C[Si](C)(C)OC1CC2CCC(O)(N2)C1O | 1607.1 | Semi standard non polar | 33892256 | Calystegin A3,1TMS,isomer #2 | C[Si](C)(C)OC12CCC(CC(O)C1O)N2 | 1655.0 | Semi standard non polar | 33892256 | Calystegin A3,1TMS,isomer #3 | C[Si](C)(C)OC1C(O)CC2CCC1(O)N2 | 1626.1 | Semi standard non polar | 33892256 | Calystegin A3,1TMS,isomer #4 | C[Si](C)(C)N1C2CCC1(O)C(O)C(O)C2 | 1730.7 | Semi standard non polar | 33892256 | Calystegin A3,2TMS,isomer #1 | C[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C)(N2)C1O | 1648.2 | Semi standard non polar | 33892256 | Calystegin A3,2TMS,isomer #2 | C[Si](C)(C)OC1CC2CCC(O)(N2)C1O[Si](C)(C)C | 1623.7 | Semi standard non polar | 33892256 | Calystegin A3,2TMS,isomer #3 | C[Si](C)(C)OC1CC2CCC(O)(C1O)N2[Si](C)(C)C | 1697.2 | Semi standard non polar | 33892256 | Calystegin A3,2TMS,isomer #4 | C[Si](C)(C)OC1C(O)CC2CCC1(O[Si](C)(C)C)N2 | 1639.6 | Semi standard non polar | 33892256 | Calystegin A3,2TMS,isomer #5 | C[Si](C)(C)OC12CCC(CC(O)C1O)N2[Si](C)(C)C | 1739.9 | Semi standard non polar | 33892256 | Calystegin A3,2TMS,isomer #6 | C[Si](C)(C)OC1C(O)CC2CCC1(O)N2[Si](C)(C)C | 1723.6 | Semi standard non polar | 33892256 | Calystegin A3,3TMS,isomer #1 | C[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C)(N2)C1O[Si](C)(C)C | 1680.0 | Semi standard non polar | 33892256 | Calystegin A3,3TMS,isomer #2 | C[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C)(C1O)N2[Si](C)(C)C | 1755.4 | Semi standard non polar | 33892256 | Calystegin A3,3TMS,isomer #3 | C[Si](C)(C)OC1CC2CCC(O)(C1O[Si](C)(C)C)N2[Si](C)(C)C | 1740.8 | Semi standard non polar | 33892256 | Calystegin A3,3TMS,isomer #4 | C[Si](C)(C)OC1C(O)CC2CCC1(O[Si](C)(C)C)N2[Si](C)(C)C | 1759.3 | Semi standard non polar | 33892256 | Calystegin A3,4TMS,isomer #1 | C[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C)(C1O[Si](C)(C)C)N2[Si](C)(C)C | 1832.8 | Semi standard non polar | 33892256 | Calystegin A3,4TMS,isomer #1 | C[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C)(C1O[Si](C)(C)C)N2[Si](C)(C)C | 1834.8 | Standard non polar | 33892256 | Calystegin A3,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O)(N2)C1O | 1841.3 | Semi standard non polar | 33892256 | Calystegin A3,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC12CCC(CC(O)C1O)N2 | 1885.0 | Semi standard non polar | 33892256 | Calystegin A3,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C(O)CC2CCC1(O)N2 | 1852.3 | Semi standard non polar | 33892256 | Calystegin A3,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1C2CCC1(O)C(O)C(O)C2 | 1943.1 | Semi standard non polar | 33892256 | Calystegin A3,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C(C)(C)C)(N2)C1O | 2083.1 | Semi standard non polar | 33892256 | Calystegin A3,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O)(N2)C1O[Si](C)(C)C(C)(C)C | 2055.1 | Semi standard non polar | 33892256 | Calystegin A3,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O)(C1O)N2[Si](C)(C)C(C)(C)C | 2144.4 | Semi standard non polar | 33892256 | Calystegin A3,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1C(O)CC2CCC1(O[Si](C)(C)C(C)(C)C)N2 | 2063.5 | Semi standard non polar | 33892256 | Calystegin A3,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC12CCC(CC(O)C1O)N2[Si](C)(C)C(C)(C)C | 2200.1 | Semi standard non polar | 33892256 | Calystegin A3,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1C(O)CC2CCC1(O)N2[Si](C)(C)C(C)(C)C | 2150.5 | Semi standard non polar | 33892256 | Calystegin A3,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C(C)(C)C)(N2)C1O[Si](C)(C)C(C)(C)C | 2318.2 | Semi standard non polar | 33892256 | Calystegin A3,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C(C)(C)C)(C1O)N2[Si](C)(C)C(C)(C)C | 2405.2 | Semi standard non polar | 33892256 | Calystegin A3,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O)(C1O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C | 2396.0 | Semi standard non polar | 33892256 | Calystegin A3,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1C(O)CC2CCC1(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C | 2409.3 | Semi standard non polar | 33892256 | Calystegin A3,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C(C)(C)C)(C1O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C | 2662.7 | Semi standard non polar | 33892256 | Calystegin A3,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CCC(O[Si](C)(C)C(C)(C)C)(C1O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C | 2617.1 | Standard non polar | 33892256 |
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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 - Calystegin A3 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9600000000-8716a965d8778f3af4e2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Calystegin A3 GC-MS (3 TMS) - 70eV, Positive | splash10-05g0-8796000000-2c3e642d65a5e13ad791 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Calystegin A3 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 - Calystegin A3 10V, Positive-QTOF | splash10-03di-0900000000-66ce9f462f996bfa29a9 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 20V, Positive-QTOF | splash10-03dl-0900000000-39c60ef6243300c271a2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 40V, Positive-QTOF | splash10-008c-9700000000-441e6ecf2707e07c317b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 10V, Negative-QTOF | splash10-0a4i-2900000000-99221f4a87e4f7a880e7 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 20V, Negative-QTOF | splash10-0a4i-1900000000-739daad75bcbde6f860c | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 40V, Negative-QTOF | splash10-003s-9600000000-f8acc278afb6c2427cca | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 10V, Negative-QTOF | splash10-0a4i-0900000000-bae995f985c28e19f14c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 20V, Negative-QTOF | splash10-0a4i-0900000000-58de0a69f664f93ddec7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 40V, Negative-QTOF | splash10-052f-7900000000-2bbf3dd68e681c25d694 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 10V, Positive-QTOF | splash10-03di-0900000000-dfe272abd2e78480a741 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 20V, Positive-QTOF | splash10-03di-2900000000-2dab5f2997098526f874 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calystegin A3 40V, Positive-QTOF | splash10-03dv-8900000000-59405bec2f8d2a69c799 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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