Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:31:12 UTC |
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Update Date | 2021-09-26 22:55:38 UTC |
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HMDB ID | HMDB0246502 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methylaminorex |
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Description | 4-Methylaminorex belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on 4-Methylaminorex. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methylaminorex is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methylaminorex 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 | InChI=1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12) |
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Synonyms | Value | Source |
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4,5-dihydro-4-Methyl-5-phenyl-2-oxazolamine | MeSH | 4-Methylaminorex, (4S-cis)-isomer | MeSH | 4-Methylaminorex, (4S-trans)-isomer | MeSH | 4-Methylaminorex, cis-(+-)-isomer | MeSH | 4-Methylaminorex, monohydrobromide salt, (Z)-(+-)-isomer | MeSH | MCN 822 | MeSH | MCN-822 | MeSH | U4Euh | MeSH | 4-Methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine | MeSH |
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Chemical Formula | C10H12N2O |
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Average Molecular Weight | 176.2151 |
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Monoisotopic Molecular Weight | 176.094963016 |
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IUPAC Name | 4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine |
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Traditional Name | 4-methylaminorex |
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CAS Registry Number | Not Available |
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SMILES | CC1N=C(N)OC1C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12) |
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InChI Key | LJQBMYDFWFGESC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Oxazoline
- Isourea
- Carboximidamide
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen 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 | | Show more...
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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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4-Methylaminorex,1TMS,isomer #1 | CC1N=C(N[Si](C)(C)C)OC1C1=CC=CC=C1 | 1783.4 | Semi standard non polar | 33892256 | 4-Methylaminorex,1TMS,isomer #1 | CC1N=C(N[Si](C)(C)C)OC1C1=CC=CC=C1 | 1743.7 | Standard non polar | 33892256 | 4-Methylaminorex,1TMS,isomer #1 | CC1N=C(N[Si](C)(C)C)OC1C1=CC=CC=C1 | 2616.0 | Standard polar | 33892256 | 4-Methylaminorex,2TMS,isomer #1 | CC1N=C(N([Si](C)(C)C)[Si](C)(C)C)OC1C1=CC=CC=C1 | 1807.3 | Semi standard non polar | 33892256 | 4-Methylaminorex,2TMS,isomer #1 | CC1N=C(N([Si](C)(C)C)[Si](C)(C)C)OC1C1=CC=CC=C1 | 1881.3 | Standard non polar | 33892256 | 4-Methylaminorex,2TMS,isomer #1 | CC1N=C(N([Si](C)(C)C)[Si](C)(C)C)OC1C1=CC=CC=C1 | 2446.1 | Standard polar | 33892256 | 4-Methylaminorex,1TBDMS,isomer #1 | CC1N=C(N[Si](C)(C)C(C)(C)C)OC1C1=CC=CC=C1 | 1970.5 | Semi standard non polar | 33892256 | 4-Methylaminorex,1TBDMS,isomer #1 | CC1N=C(N[Si](C)(C)C(C)(C)C)OC1C1=CC=CC=C1 | 1968.1 | Standard non polar | 33892256 | 4-Methylaminorex,1TBDMS,isomer #1 | CC1N=C(N[Si](C)(C)C(C)(C)C)OC1C1=CC=CC=C1 | 2661.9 | Standard polar | 33892256 | 4-Methylaminorex,2TBDMS,isomer #1 | CC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1C1=CC=CC=C1 | 2152.5 | Semi standard non polar | 33892256 | 4-Methylaminorex,2TBDMS,isomer #1 | CC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1C1=CC=CC=C1 | 2282.9 | Standard non polar | 33892256 | 4-Methylaminorex,2TBDMS,isomer #1 | CC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1C1=CC=CC=C1 | 2540.4 | Standard polar | 33892256 |
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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 - 4-Methylaminorex GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-8900000000-f341c4795173898e3f64 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylaminorex GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylaminorex GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylaminorex 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 - 4-Methylaminorex 10V, Positive-QTOF | splash10-004i-0900000000-f96aaab94d370614a9d6 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 20V, Positive-QTOF | splash10-004i-1900000000-cd7ad13d69bc76a3c8a4 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 40V, Positive-QTOF | splash10-002g-9200000000-ff980474bc8f36372dcb | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 10V, Negative-QTOF | splash10-004i-1900000000-0fea23f4924f2a38ab2c | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 20V, Negative-QTOF | splash10-004i-9600000000-a8b706c4e854c8c6b0a0 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 40V, Negative-QTOF | splash10-0006-9200000000-9a06e457db6eb270c8d9 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 10V, Positive-QTOF | splash10-004i-0900000000-329900d14b78570f0404 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 20V, Positive-QTOF | splash10-000x-5900000000-8266f4aea8f63a067e08 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 40V, Positive-QTOF | splash10-00kf-9500000000-786028a8a182f1a4b8f8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 10V, Negative-QTOF | splash10-004i-0900000000-3ef952042560ad45157f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 20V, Negative-QTOF | splash10-002f-9600000000-19483e6de95f80689e51 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylaminorex 40V, Negative-QTOF | splash10-0006-9000000000-02fb58fa147bad3dd2bf | 2021-10-12 | Wishart Lab | 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 | DB01447 |
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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 | 83237 |
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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 | 4-Methylaminorex |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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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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