Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-15 17:59:28 UTC |
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Update Date | 2023-02-21 17:30:06 UTC |
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HMDB ID | HMDB0060611 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Desmethyl tapentadol |
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Description | N-Desmethyl tapentadol is a metabolite of tapentadol. Tapentadol (trade name Nucynta, Palexia, In India - ZYNTAP) is a centrally acting analgesic with a dual mode of action as an agonist of the μ-opioid receptor and as a norepinephrine reuptake inhibitor. It is also an agonist of the σ2 receptor, though the function of this orphan receptor remains controversial. While its analgesic actions have been compared to tramadol and oxycodone, its general potency is somewhere between tramadol and morphine in effectiveness. (Wikipedia) |
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Structure | CC[C@H]([C@@H](C)CNC)C1=CC(O)=CC=C1 InChI=1S/C13H21NO/c1-4-13(10(2)9-14-3)11-6-5-7-12(15)8-11/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C13H21NO |
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Average Molecular Weight | 207.3119 |
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Monoisotopic Molecular Weight | 207.162314299 |
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IUPAC Name | 3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol |
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Traditional Name | 3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H]([C@@H](C)CNC)C1=CC(O)=CC=C1 |
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InChI Identifier | InChI=1S/C13H21NO/c1-4-13(10(2)9-14-3)11-6-5-7-12(15)8-11/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+/m0/s1 |
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InChI Key | PQQINTFVECNXLC-GXFFZTMASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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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 | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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N-Desmethyl tapentadol,1TMS,isomer #1 | CC[C@@H](C1=CC=CC(O[Si](C)(C)C)=C1)[C@@H](C)CNC | 1712.7 | Semi standard non polar | 33892256 | N-Desmethyl tapentadol,1TMS,isomer #2 | CC[C@@H](C1=CC=CC(O)=C1)[C@@H](C)CN(C)[Si](C)(C)C | 1853.0 | Semi standard non polar | 33892256 | N-Desmethyl tapentadol,2TMS,isomer #1 | CC[C@@H](C1=CC=CC(O[Si](C)(C)C)=C1)[C@@H](C)CN(C)[Si](C)(C)C | 1893.0 | Semi standard non polar | 33892256 | N-Desmethyl tapentadol,2TMS,isomer #1 | CC[C@@H](C1=CC=CC(O[Si](C)(C)C)=C1)[C@@H](C)CN(C)[Si](C)(C)C | 1853.5 | Standard non polar | 33892256 | N-Desmethyl tapentadol,2TMS,isomer #1 | CC[C@@H](C1=CC=CC(O[Si](C)(C)C)=C1)[C@@H](C)CN(C)[Si](C)(C)C | 1938.6 | Standard polar | 33892256 | N-Desmethyl tapentadol,1TBDMS,isomer #1 | CC[C@@H](C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](C)CNC | 1924.7 | Semi standard non polar | 33892256 | N-Desmethyl tapentadol,1TBDMS,isomer #2 | CC[C@@H](C1=CC=CC(O)=C1)[C@@H](C)CN(C)[Si](C)(C)C(C)(C)C | 2072.0 | Semi standard non polar | 33892256 | N-Desmethyl tapentadol,2TBDMS,isomer #1 | CC[C@@H](C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](C)CN(C)[Si](C)(C)C(C)(C)C | 2359.4 | Semi standard non polar | 33892256 | N-Desmethyl tapentadol,2TBDMS,isomer #1 | CC[C@@H](C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](C)CN(C)[Si](C)(C)C(C)(C)C | 2267.5 | Standard non polar | 33892256 | N-Desmethyl tapentadol,2TBDMS,isomer #1 | CC[C@@H](C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](C)CN(C)[Si](C)(C)C(C)(C)C | 2216.5 | Standard 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 - N-Desmethyl tapentadol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000f-6900000000-0af3df485ff0f1784f13 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Desmethyl tapentadol GC-MS (1 TMS) - 70eV, Positive | splash10-0a4l-7190000000-35a34444c7a1d3bb218e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Desmethyl tapentadol 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 - N-Desmethyl tapentadol 10V, Positive-QTOF | splash10-0a4i-0590000000-02b28b801bf1f394f728 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 20V, Positive-QTOF | splash10-056r-2920000000-f880e1ba8c383a501ede | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 40V, Positive-QTOF | splash10-01pt-3900000000-de5fabc0f31ad185455d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 10V, Negative-QTOF | splash10-0a4i-0090000000-f2e10f92ad48359661ef | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 20V, Negative-QTOF | splash10-0a4i-0190000000-53c865ea33ae3b8b62e7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 40V, Negative-QTOF | splash10-03dl-4900000000-f96465ec77dce21f6c8a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 10V, Negative-QTOF | splash10-0a4i-0090000000-7e132929fbdc86d412d8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 20V, Negative-QTOF | splash10-0a4i-0390000000-476db1208340c854c5d4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 40V, Negative-QTOF | splash10-0a4i-2900000000-4eba01fce891da694dbb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 10V, Positive-QTOF | splash10-0a4i-3890000000-484c12dfc97c39894ced | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 20V, Positive-QTOF | splash10-05c5-9610000000-795f772a77e1b997b53e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethyl tapentadol 40V, Positive-QTOF | splash10-069s-9800000000-6b7ebd7f074cc9d028a2 | 2021-10-12 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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