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 18:09:37 UTC |
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Update Date | 2021-09-26 23:13:30 UTC |
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HMDB ID | HMDB0257258 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol |
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Description | 4-{2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl}phenol belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine. Based on a literature review very few articles have been published on 4-{2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl}phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(1r,2s)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol 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 | CC(CN1CCC(CC2=CC=CC=C2)CC1)C(O)C1=CC=C(O)C=C1 InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H29NO2 |
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Average Molecular Weight | 339.479 |
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Monoisotopic Molecular Weight | 339.219829178 |
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IUPAC Name | 4-{2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl}phenol |
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Traditional Name | 4-{2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl}phenol |
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CAS Registry Number | Not Available |
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SMILES | CC(CN1CCC(CC2=CC=CC=C2)CC1)C(O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3 |
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InChI Key | WVZSEUPGUDIELE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Benzylpiperidines |
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Direct Parent | 4-benzylpiperidines |
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Alternative Parents | |
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Substituents | - 4-benzylpiperidine
- Phenylpropane
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- 1,3-aminoalcohol
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Alcohol
- Amine
- 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 - 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-2910000000-f44ecdc4d357d4fc61c5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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