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 02:09:27 UTC |
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Update Date | 2021-09-26 22:59:09 UTC |
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HMDB ID | HMDB0248713 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Atraton |
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Description | atraton belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. Based on a literature review a significant number of articles have been published on atraton. This compound has been identified in human blood as reported by (PMID: 31557052 ). Atraton is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atraton 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 | CCN=C1NC(NC(OC)=N1)=NC(C)C InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) |
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Synonyms | Value | Source |
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2-Methoxy-4-ethylamino-6-isopropylamino-S-triazine | ChEBI | 2-Methoxy-4-isopropylamino-6-ethylamino-S-triazine | ChEBI | Atratone | MeSH | N-Ethyl-6-methoxy-n'-(1-methylethyl)-1,3,5-triazine-2,4-diamine | MeSH | NEMMTD CPD | MeSH |
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Chemical Formula | C9H17N5O |
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Average Molecular Weight | 211.2642 |
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Monoisotopic Molecular Weight | 211.143310191 |
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IUPAC Name | N-[4-(ethylimino)-6-methoxy-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine |
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Traditional Name | N-[4-(ethylimino)-6-methoxy-1,3-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine |
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CAS Registry Number | Not Available |
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SMILES | CCN=C1NC(NC(OC)=N1)=NC(C)C |
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InChI Identifier | InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) |
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InChI Key | PXWUKZGIHQRDHL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Triazines |
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Sub Class | Aminotriazines |
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Direct Parent | 1,3,5-triazine-2,4-diamines |
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Alternative Parents | |
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Substituents | - 2,4-diamine-s-triazine
- 2-methoxy-1,3,5-triazine
- Alkoxy-s-triazine
- Alkyl aryl ether
- Secondary aliphatic/aromatic amine
- N-aliphatic s-triazine
- 1,3,5-triazine
- Heteroaromatic compound
- Ether
- Secondary amine
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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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Atraton,1TMS,isomer #1 | CCN=C1N=C(OC)[NH]C(=NC(C)C)N1[Si](C)(C)C | 1759.2 | Semi standard non polar | 33892256 | Atraton,1TMS,isomer #1 | CCN=C1N=C(OC)[NH]C(=NC(C)C)N1[Si](C)(C)C | 1817.1 | Standard non polar | 33892256 | Atraton,1TMS,isomer #1 | CCN=C1N=C(OC)[NH]C(=NC(C)C)N1[Si](C)(C)C | 2897.9 | Standard polar | 33892256 | Atraton,1TMS,isomer #2 | CCN=C1N=C(OC)N([Si](C)(C)C)C(=NC(C)C)[NH]1 | 1759.8 | Semi standard non polar | 33892256 | Atraton,1TMS,isomer #2 | CCN=C1N=C(OC)N([Si](C)(C)C)C(=NC(C)C)[NH]1 | 1855.8 | Standard non polar | 33892256 | Atraton,1TMS,isomer #2 | CCN=C1N=C(OC)N([Si](C)(C)C)C(=NC(C)C)[NH]1 | 2942.0 | Standard polar | 33892256 | Atraton,2TMS,isomer #1 | CCN=C1N=C(OC)N([Si](C)(C)C)C(=NC(C)C)N1[Si](C)(C)C | 1856.6 | Semi standard non polar | 33892256 | Atraton,2TMS,isomer #1 | CCN=C1N=C(OC)N([Si](C)(C)C)C(=NC(C)C)N1[Si](C)(C)C | 1873.8 | Standard non polar | 33892256 | Atraton,2TMS,isomer #1 | CCN=C1N=C(OC)N([Si](C)(C)C)C(=NC(C)C)N1[Si](C)(C)C | 2685.0 | Standard polar | 33892256 | Atraton,1TBDMS,isomer #1 | CCN=C1N=C(OC)[NH]C(=NC(C)C)N1[Si](C)(C)C(C)(C)C | 1898.9 | Semi standard non polar | 33892256 | Atraton,1TBDMS,isomer #1 | CCN=C1N=C(OC)[NH]C(=NC(C)C)N1[Si](C)(C)C(C)(C)C | 2012.0 | Standard non polar | 33892256 | Atraton,1TBDMS,isomer #1 | CCN=C1N=C(OC)[NH]C(=NC(C)C)N1[Si](C)(C)C(C)(C)C | 2897.2 | Standard polar | 33892256 | Atraton,1TBDMS,isomer #2 | CCN=C1N=C(OC)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)[NH]1 | 1922.3 | Semi standard non polar | 33892256 | Atraton,1TBDMS,isomer #2 | CCN=C1N=C(OC)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)[NH]1 | 2057.1 | Standard non polar | 33892256 | Atraton,1TBDMS,isomer #2 | CCN=C1N=C(OC)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)[NH]1 | 2971.7 | Standard polar | 33892256 | Atraton,2TBDMS,isomer #1 | CCN=C1N=C(OC)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)N1[Si](C)(C)C(C)(C)C | 2195.9 | Semi standard non polar | 33892256 | Atraton,2TBDMS,isomer #1 | CCN=C1N=C(OC)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)N1[Si](C)(C)C(C)(C)C | 2268.8 | Standard non polar | 33892256 | Atraton,2TBDMS,isomer #1 | CCN=C1N=C(OC)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)N1[Si](C)(C)C(C)(C)C | 2724.4 | 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 - Atraton GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kg-5900000000-216b7e78c1aba68ff5f4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Atraton 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 90V, Positive-QTOF | splash10-0ldi-9200000000-9db63dbbba7bd43e0f55 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 75V, Positive-QTOF | splash10-0uxr-9500000000-ee9595d02129d1fd5330 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 60V, Positive-QTOF | splash10-00di-6900000000-77cc1a8317da7485c8c5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 45V, Positive-QTOF | splash10-00di-1930000000-0c5b9b4d356186635508 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 15V, Positive-QTOF | splash10-03di-0090000000-3ddcb54164a37b28b77f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 30V, Positive-QTOF | splash10-03di-0290000000-63af51ef1c93d0b81775 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 90V, Positive-QTOF | splash10-0gb9-9600000000-b761f36a2db4422e189c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 75V, Positive-QTOF | splash10-0g4i-6900000000-0caca22f3b93fa758ce1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 35V, Positive-QTOF | splash10-00di-0900000000-f918fcff5d56ed586c89 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 35V, Positive-QTOF | splash10-00di-0900000000-77603558036562b2be8f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 60V, Positive-QTOF | splash10-00di-2910000000-1103e74f7d75bf7a75b5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 60V, Positive-QTOF | splash10-00di-2910000000-89ab7a0c89a7bf4dc4f7 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 45V, Positive-QTOF | splash10-03k9-0790000000-b60588501817acfc3b88 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 45V, Positive-QTOF | splash10-03k9-0890000000-bc11463e2d3fd929ef94 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 15V, Positive-QTOF | splash10-03di-0090000000-02d508284bce569095a6 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 30V, Positive-QTOF | splash10-03di-0090000000-d133f146ab526bcf22de | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 30V, Positive-QTOF | splash10-03di-0090000000-d21c58c4d4136d906d1e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 75V, Positive-QTOF | splash10-0g6r-6900000000-66c7b9b6c71b6bbc164e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Atraton 90V, Positive-QTOF | splash10-0gb9-9600000000-63c41836bf1d60e3d06b | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atraton 10V, Positive-QTOF | splash10-03di-0790000000-fb6ef1ac601f58266fb9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atraton 20V, Positive-QTOF | splash10-00di-0900000000-f31d51d48e1f1b0a43c0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atraton 40V, Positive-QTOF | splash10-0096-6900000000-99a5cf85593adde8fdf4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atraton 10V, Negative-QTOF | splash10-0ik9-2930000000-54871d12865e265a81bf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atraton 20V, Negative-QTOF | splash10-0a5c-9510000000-efa0eb53dadbaddfa137 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atraton 40V, Negative-QTOF | splash10-0a4i-9500000000-ab14bdb254528c10fd51 | 2016-08-03 | Wishart Lab | View Spectrum |
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