Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:17:48 UTC |
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Update Date | 2022-03-07 02:56:00 UTC |
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HMDB ID | HMDB0038949 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3beta,6beta-Dihydroxynortropane |
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Description | 3beta,6beta-Dihydroxynortropane 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. 3beta,6beta-Dihydroxynortropane has been detected, but not quantified in, fruits. This could make 3beta,6beta-dihydroxynortropane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3beta,6beta-Dihydroxynortropane. |
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Structure | InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2 |
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Synonyms | Value | Source |
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3b,6b-Dihydroxynortropane | Generator | 3Β,6β-dihydroxynortropane | Generator |
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Chemical Formula | C7H13NO2 |
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Average Molecular Weight | 143.1836 |
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Monoisotopic Molecular Weight | 143.094628665 |
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IUPAC Name | 8-azabicyclo[3.2.1]octane-3,6-diol |
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Traditional Name | 8-azabicyclo[3.2.1]octane-3,6-diol |
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CAS Registry Number | Not Available |
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SMILES | OC1CC2CC(O)CC1N2 |
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InChI Identifier | InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2 |
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InChI Key | MVUIPZFMWQBRCM-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
- Secondary alcohol
- 1,2-aminoalcohol
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen 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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3beta,6beta-Dihydroxynortropane,1TMS,isomer #1 | C[Si](C)(C)OC1CC2CC(O)CC1N2 | 1519.7 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,1TMS,isomer #2 | C[Si](C)(C)OC1CC2CC(O)C(C1)N2 | 1450.6 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,1TMS,isomer #3 | C[Si](C)(C)N1C2CC(O)CC1C(O)C2 | 1537.1 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,2TMS,isomer #1 | C[Si](C)(C)OC1CC2CC(O[Si](C)(C)C)C(C1)N2 | 1531.6 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,2TMS,isomer #2 | C[Si](C)(C)OC1CC2CC(O)CC1N2[Si](C)(C)C | 1599.6 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,2TMS,isomer #3 | C[Si](C)(C)OC1CC2CC(O)C(C1)N2[Si](C)(C)C | 1563.7 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,3TMS,isomer #1 | C[Si](C)(C)OC1CC2CC(O[Si](C)(C)C)C(C1)N2[Si](C)(C)C | 1636.5 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,3TMS,isomer #1 | C[Si](C)(C)OC1CC2CC(O[Si](C)(C)C)C(C1)N2[Si](C)(C)C | 1684.5 | Standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CC(O)CC1N2 | 1749.4 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1CC2CC(O)C(C1)N2 | 1728.2 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C2CC(O)CC1C(O)C2 | 1780.4 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2 | 1996.0 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1CC2CC(O)CC1N2[Si](C)(C)C(C)(C)C | 2067.4 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1CC2CC(O)C(C1)N2[Si](C)(C)C(C)(C)C | 2021.7 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2[Si](C)(C)C(C)(C)C | 2300.3 | Semi standard non polar | 33892256 | 3beta,6beta-Dihydroxynortropane,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2[Si](C)(C)C(C)(C)C | 2361.7 | 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 - 3beta,6beta-Dihydroxynortropane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9400000000-bcdd4fb5cbe650393d8d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta,6beta-Dihydroxynortropane GC-MS (2 TMS) - 70eV, Positive | splash10-00di-5920000000-801ac2d07416bfbc0051 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta,6beta-Dihydroxynortropane 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 - 3beta,6beta-Dihydroxynortropane 10V, Positive-QTOF | splash10-004i-0900000000-401caabdecb84cf5b8bb | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 20V, Positive-QTOF | splash10-056r-0900000000-d298c10f938824a275ad | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 40V, Positive-QTOF | splash10-0a4i-5900000000-252fc3e81e1b672c6f69 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 10V, Negative-QTOF | splash10-0006-0900000000-4ec9c340f77f7f239fb4 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 20V, Negative-QTOF | splash10-00dl-0900000000-ddb7b3e7ef12ef235bb6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 40V, Negative-QTOF | splash10-01pn-9400000000-b831ee3b9ca2297cb876 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 10V, Negative-QTOF | splash10-0006-0900000000-bf6e206b443f53ef90b5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 20V, Negative-QTOF | splash10-0006-0900000000-7c968fdd779617dd021c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 40V, Negative-QTOF | splash10-0006-9600000000-75f8dfc7e89685c46673 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 10V, Positive-QTOF | splash10-002f-0900000000-b23a665ccdcf103ea379 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 20V, Positive-QTOF | splash10-0a4i-0900000000-1b75f2635d6550c2c896 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta,6beta-Dihydroxynortropane 40V, Positive-QTOF | splash10-001i-9200000000-874c2803685118b62b51 | 2021-09-25 | 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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