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 11:53:49 UTC |
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Update Date | 2022-03-07 02:57:15 UTC |
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HMDB ID | HMDB0042026 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tertatolol |
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Description | Tertatolol, also known as artex or prenalex, belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety. Based on a literature review a significant number of articles have been published on Tertatolol. |
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Structure | CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2 InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3 |
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Synonyms | Value | Source |
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Artex | HMDB | Prenalex | HMDB | Artexal | HMDB | Tertatolol, (+-)-isomer | HMDB | Tertatolol hydrochloride | HMDB | Tertatolol hydrochloride, (+-)-isomer | HMDB |
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Chemical Formula | C16H25NO2S |
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Average Molecular Weight | 295.44 |
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Monoisotopic Molecular Weight | 295.160599739 |
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IUPAC Name | 1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol |
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Traditional Name | 1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol |
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CAS Registry Number | 83688-84-0 |
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SMILES | CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2 |
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InChI Identifier | InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3 |
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InChI Key | HTWFXPCUFWKXOP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiochromanes |
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Sub Class | Not Available |
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Direct Parent | Thiochromanes |
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Alternative Parents | |
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Substituents | - Thiochromane
- 1-benzothiopyran
- Benzothiopyran
- Aryl thioether
- Alkyl aryl ether
- Alkylarylthioether
- Benzenoid
- Thiopyran
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary aliphatic amine
- Ether
- Secondary amine
- Thioether
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Amine
- 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 | 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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Tertatolol,1TMS,isomer #1 | CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C | 2324.1 | Semi standard non polar | 33892256 | Tertatolol,1TMS,isomer #2 | CC(C)(C)N(CC(O)COC1=CC=CC2=C1SCCC2)[Si](C)(C)C | 2487.6 | Semi standard non polar | 33892256 | Tertatolol,2TMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C)[Si](C)(C)C | 2523.6 | Semi standard non polar | 33892256 | Tertatolol,2TMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C)[Si](C)(C)C | 2403.3 | Standard non polar | 33892256 | Tertatolol,1TBDMS,isomer #1 | CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C(C)(C)C | 2531.3 | Semi standard non polar | 33892256 | Tertatolol,1TBDMS,isomer #2 | CC(C)(C)N(CC(O)COC1=CC=CC2=C1SCCC2)[Si](C)(C)C(C)(C)C | 2735.9 | Semi standard non polar | 33892256 | Tertatolol,2TBDMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2963.9 | Semi standard non polar | 33892256 | Tertatolol,2TBDMS,isomer #1 | CC(C)(C)N(CC(COC1=CC=CC2=C1SCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2770.1 | 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 - Tertatolol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0awi-9540000000-7d57643b63964f828ea8 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tertatolol GC-MS (1 TMS) - 70eV, Positive | splash10-014r-9422000000-2d54026f400ec64bfd32 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tertatolol 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 - Tertatolol 10V, Positive-QTOF | splash10-0002-1390000000-ae3ce878838968f76839 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 20V, Positive-QTOF | splash10-0081-9680000000-d4fc4c84a0c48486ccbd | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 40V, Positive-QTOF | splash10-0fka-9700000000-1a6cbc2f8a0c1f6f4396 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 10V, Negative-QTOF | splash10-00kf-1790000000-ff7edc1a100ffbc2f7ec | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 20V, Negative-QTOF | splash10-014i-1900000000-ca3efb4d8713dd4a6b42 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 40V, Negative-QTOF | splash10-014i-5900000000-d3257f3e809ce5024396 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 10V, Positive-QTOF | splash10-0002-0090000000-42d41198ef6249efc44c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 20V, Positive-QTOF | splash10-00dl-3690000000-c3a360481b1dd135ff35 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 40V, Positive-QTOF | splash10-0a4i-9300000000-aad13b5e1a5e0354df9c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 10V, Negative-QTOF | splash10-0006-0590000000-e11bd7c5a9eac941640d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 20V, Negative-QTOF | splash10-014i-0900000000-43ea56b037475a55bf9f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tertatolol 40V, Negative-QTOF | splash10-0301-2900000000-386ccdd6eece048a5cb7 | 2021-09-22 | Wishart Lab | View Spectrum |
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