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 15:44:24 UTC |
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Update Date | 2021-09-26 23:11:01 UTC |
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HMDB ID | HMDB0255853 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | O-Desmethyl Pyrilamine |
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Description | 4-({[2-(dimethylamino)ethyl](pyridin-2-yl)amino}methyl)phenol belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine group. Based on a literature review very few articles have been published on 4-({[2-(dimethylamino)ethyl](pyridin-2-yl)amino}methyl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-desmethyl pyrilamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically O-Desmethyl Pyrilamine 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 | CN(C)CCN(CC1=CC=C(O)C=C1)C1=CC=CC=N1 InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H21N3O |
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Average Molecular Weight | 271.364 |
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Monoisotopic Molecular Weight | 271.168462308 |
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IUPAC Name | 4-({[2-(dimethylamino)ethyl](pyridin-2-yl)amino}methyl)phenol |
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Traditional Name | 4-({[2-(dimethylamino)ethyl](pyridin-2-yl)amino}methyl)phenol |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCN(CC1=CC=C(O)C=C1)C1=CC=CC=N1 |
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InChI Identifier | InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3 |
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InChI Key | FCFBHFOEKQWQBR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine group. |
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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 | Benzylamines |
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Direct Parent | 2-benzylaminopyridines |
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Alternative Parents | |
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Substituents | - 2-benzylaminopyridine
- Dialkylarylamine
- Aminopyridine
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyridine
- Imidolactam
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Azacycle
- Amine
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- 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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Spectra |
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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 - O-Desmethyl Pyrilamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9620000000-7f93945860eae793b9a9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethyl Pyrilamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethyl Pyrilamine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethyl Pyrilamine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - O-Desmethyl Pyrilamine 15V, Positive-QTOF | splash10-004i-0190000000-33bdc4534d1d5bc3b77b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - O-Desmethyl Pyrilamine 60V, Positive-QTOF | splash10-05fr-0900000000-24ddbc148abb7f235922 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - O-Desmethyl Pyrilamine 75V, Positive-QTOF | splash10-0ab9-0900000000-d11695583b106d8961b5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - O-Desmethyl Pyrilamine 90V, Positive-QTOF | splash10-0ab9-0900000000-fceebbbdb698e4ef09f3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - O-Desmethyl Pyrilamine 45V, Positive-QTOF | splash10-05fr-0900000000-965909820c02d202d6c1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - O-Desmethyl Pyrilamine 30V, Positive-QTOF | splash10-00b9-0890000000-3e8d77e66a1c0f802453 | 2021-09-20 | HMDB team, MONA | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 20482749 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 14076877 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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