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 17:29:41 UTC |
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Update Date | 2022-03-07 02:52:07 UTC |
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HMDB ID | HMDB0029325 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,6-Ditigloyloxytropan-7-ol |
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Description | 3,6-Ditigloyloxytropan-7-ol 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. Based on a literature review very few articles have been published on 3,6-Ditigloyloxytropan-7-ol. |
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Structure | C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+ |
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Synonyms | Value | Source |
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7-Hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoic acid | HMDB |
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Chemical Formula | C18H27NO5 |
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Average Molecular Weight | 337.4107 |
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Monoisotopic Molecular Weight | 337.188922979 |
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IUPAC Name | 7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | 7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | 7159-86-6 |
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SMILES | C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C |
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InChI Identifier | InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+ |
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InChI Key | FRQMNJFBOJQRAQ-JMQWPVDRSA-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
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Piperidine
- Fatty acyl
- N-alkylpyrrolidine
- Cyclic alcohol
- Pyrrolidine
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- 1,2-aminoalcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Alcohol
- Carbonyl group
- 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 | 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 | 215 °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 - 3,6-Ditigloyloxytropan-7-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0005-5951000000-367cc5ff93c8356e5543 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,6-Ditigloyloxytropan-7-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00lr-9472000000-700004c7ae257d82b73b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 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 - 3,6-Ditigloyloxytropan-7-ol 10V, Positive-QTOF | splash10-000i-4169000000-6fbd95182e4e792460b9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 20V, Positive-QTOF | splash10-001r-9142000000-a53f9f09ff039d516fdb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 40V, Positive-QTOF | splash10-001i-9300000000-8be0fd6a9ed9413466ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 10V, Negative-QTOF | splash10-000i-1039000000-f4616fc3664e030e202f | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 20V, Negative-QTOF | splash10-000i-7298000000-e1088d02494b2d427761 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 40V, Negative-QTOF | splash10-0095-6930000000-e265a30004e567364cd1 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 10V, Positive-QTOF | splash10-000i-0195000000-0304096c07b60e270809 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 20V, Positive-QTOF | splash10-000i-0960000000-65fa86ed0a8acebdeb2d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 40V, Positive-QTOF | splash10-0a4i-2910000000-033e4460809d1f757b10 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 10V, Negative-QTOF | splash10-000i-2039000000-8fa4e9f5191166ccefa1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 20V, Negative-QTOF | splash10-000j-4920000000-0318f21e3c8c7c1c3891 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 40V, Negative-QTOF | splash10-0f6t-9620000000-5c157a010e776a81f5f8 | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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