Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:22:48 UTC |
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Update Date | 2021-09-26 23:01:49 UTC |
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HMDB ID | HMDB0250376 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol |
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Description | CHEMBL1905966 belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on CHEMBL1905966. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=CC=CC(=C1)C(O)CN1C=C(N=N1)C1=CC=C(CON=C(C)C)C=C1 InChI=1S/C21H24N4O3/c1-15(2)23-28-14-16-7-9-17(10-8-16)20-12-25(24-22-20)13-21(26)18-5-4-6-19(11-18)27-3/h4-12,21,26H,13-14H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H24N4O3 |
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Average Molecular Weight | 380.448 |
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Monoisotopic Molecular Weight | 380.184840649 |
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IUPAC Name | 1-(3-methoxyphenyl)-2-{4-[4-({[(propan-2-ylidene)amino]oxy}methyl)phenyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol |
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Traditional Name | 1-(3-methoxyphenyl)-2-[4-(4-{[(propan-2-ylideneamino)oxy]methyl}phenyl)-1,2,3-triazol-1-yl]ethanol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC(=C1)C(O)CN1C=C(N=N1)C1=CC=C(CON=C(C)C)C=C1 |
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InChI Identifier | InChI=1S/C21H24N4O3/c1-15(2)23-28-14-16-7-9-17(10-8-16)20-12-25(24-22-20)13-21(26)18-5-4-6-19(11-18)27-3/h4-12,21,26H,13-14H2,1-3H3 |
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InChI Key | WGUILOMYWYTUBG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Triazoles |
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Direct Parent | Phenyl-1,2,3-triazoles |
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Alternative Parents | |
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Substituents | - Phenyl-1,2,3-triazole
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Oxime ether
- Secondary alcohol
- Ether
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatized |
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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 - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-3922000000-2a0ba9b359c32392d836 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 10V, Positive-QTOF | splash10-001i-0119000000-3eece91e3779c5569d78 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 20V, Positive-QTOF | splash10-0a59-0549000000-eb15119b6b16ecc23030 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 40V, Positive-QTOF | splash10-05fr-0921000000-552ac90a8ec20abc88f9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 10V, Negative-QTOF | splash10-004i-1039000000-23ed5c73b8f835326b41 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 20V, Negative-QTOF | splash10-004i-3579000000-27e5b2d5b7ced4986e82 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 40V, Negative-QTOF | splash10-004m-0794000000-9cba441b0b97621087d6 | 2021-10-12 | Wishart Lab | View Spectrum |
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