Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 19:03:13 UTC |
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Update Date | 2019-07-23 07:15:13 UTC |
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HMDB ID | HMDB0060847 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Monodesmethyl-rizatriptan |
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Description | N-Monodesmethyl-rizatriptan is a metabolite of rizatriptan. Rizatriptan (Maxalt) is a 5-HT1 agonist triptan drug developed by Merck & Co. for the treatment of migraine headaches. It is available in strengths of 5 and 10 mg as tablets and orally disintegrating tablets (Maxalt-MLT). Maxalt obtained approval by the United States Food and Drug Administration (FDA) on June 29, 1998. It is a second-generation triptan. Rizatriptan is available only by prescription in Australia, the United States, Canada and New Zealand. (Wikipedia) |
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Structure | CN(C)CCC1=CNC2=CC(O)=C(CN3C=NC=N3)C=C12 InChI=1S/C15H19N5O/c1-19(2)4-3-11-7-17-14-6-15(21)12(5-13(11)14)8-20-10-16-9-18-20/h5-7,9-10,17,21H,3-4,8H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H19N5O |
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Average Molecular Weight | 285.3443 |
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Monoisotopic Molecular Weight | 285.158960255 |
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IUPAC Name | 3-[2-(dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol |
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Traditional Name | 3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCC1=CNC2=CC(O)=C(CN3C=NC=N3)C=C12 |
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InChI Identifier | InChI=1S/C15H19N5O/c1-19(2)4-3-11-7-17-14-6-15(21)12(5-13(11)14)8-20-10-16-9-18-20/h5-7,9-10,17,21H,3-4,8H2,1-2H3 |
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InChI Key | YQPPJBHQJWSUTE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Tryptamines and derivatives |
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Direct Parent | Tryptamines and derivatives |
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Alternative Parents | |
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Substituents | - Tryptamine
- Hydroxyindole
- 3-alkylindole
- Indole
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Substituted pyrrole
- Benzenoid
- Azole
- Pyrrole
- 1,2,4-triazole
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Amine
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- 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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N-Monodesmethyl-rizatriptan,1TMS,isomer #1 | CN(C)CCC1=C[NH]C2=CC(O[Si](C)(C)C)=C(CN3C=NC=N3)C=C12 | 2692.4 | Semi standard non polar | 33892256 | N-Monodesmethyl-rizatriptan,1TMS,isomer #2 | CN(C)CCC1=CN([Si](C)(C)C)C2=CC(O)=C(CN3C=NC=N3)C=C12 | 2748.5 | Semi standard non polar | 33892256 | N-Monodesmethyl-rizatriptan,2TMS,isomer #1 | CN(C)CCC1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(CN3C=NC=N3)C=C12 | 2744.7 | Semi standard non polar | 33892256 | N-Monodesmethyl-rizatriptan,2TMS,isomer #1 | CN(C)CCC1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(CN3C=NC=N3)C=C12 | 2869.0 | Standard non polar | 33892256 | N-Monodesmethyl-rizatriptan,2TMS,isomer #1 | CN(C)CCC1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(CN3C=NC=N3)C=C12 | 3421.6 | Standard polar | 33892256 | N-Monodesmethyl-rizatriptan,1TBDMS,isomer #1 | CN(C)CCC1=C[NH]C2=CC(O[Si](C)(C)C(C)(C)C)=C(CN3C=NC=N3)C=C12 | 2925.4 | Semi standard non polar | 33892256 | N-Monodesmethyl-rizatriptan,1TBDMS,isomer #2 | CN(C)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=C(CN3C=NC=N3)C=C12 | 2962.7 | Semi standard non polar | 33892256 | N-Monodesmethyl-rizatriptan,2TBDMS,isomer #1 | CN(C)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(CN3C=NC=N3)C=C12 | 3142.4 | Semi standard non polar | 33892256 | N-Monodesmethyl-rizatriptan,2TBDMS,isomer #1 | CN(C)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(CN3C=NC=N3)C=C12 | 3199.3 | Standard non polar | 33892256 | N-Monodesmethyl-rizatriptan,2TBDMS,isomer #1 | CN(C)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(CN3C=NC=N3)C=C12 | 3523.6 | 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-Monodesmethyl-rizatriptan GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9040000000-cc9d0c3990d85169fe8e | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Monodesmethyl-rizatriptan GC-MS (1 TMS) - 70eV, Positive | splash10-0a4i-9032000000-5dcc4e86ffb18ee78238 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Monodesmethyl-rizatriptan GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Monodesmethyl-rizatriptan 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-Monodesmethyl-rizatriptan 10V, Positive-QTOF | splash10-000i-0090000000-d34f4ebf82818d6fa5f1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 20V, Positive-QTOF | splash10-00kf-1190000000-00d2e3f3293c4a967295 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 40V, Positive-QTOF | splash10-05fr-9830000000-331b1851952a8cb2552a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 10V, Negative-QTOF | splash10-0159-9070000000-96ac9a003b8286039654 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 20V, Negative-QTOF | splash10-014i-9060000000-ab447f1fd75c4ed91deb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 40V, Negative-QTOF | splash10-016u-9000000000-10bde99b17f05c7d8dcb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 10V, Positive-QTOF | splash10-000i-2090000000-4d6af15b9d65e66bc085 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 20V, Positive-QTOF | splash10-0ab9-9360000000-1e7564db2fd621466fc7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 40V, Positive-QTOF | splash10-0ab9-9100000000-3839ea2f74693521b4b2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 10V, Negative-QTOF | splash10-001i-0090000000-4542905bc56c1659deb6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 20V, Negative-QTOF | splash10-0159-9160000000-e13ce79ab60f295436ca | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Monodesmethyl-rizatriptan 40V, Negative-QTOF | splash10-014i-9000000000-734694574ceabd95f85a | 2021-10-12 | Wishart Lab | View Spectrum |
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