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 06:35:00 UTC |
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Update Date | 2022-03-06 23:24:15 UTC |
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HMDB ID | HMDB0249731 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole |
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Description | 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole, also known as diclofenac or diclonate p, belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review a significant number of articles have been published on 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole 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 | CC1=CC=CN2C3=C(N=C12)C(C)=C(CN3)N=O InChI=1S/C12H12N4O/c1-7-4-3-5-16-11(7)14-10-8(2)9(15-17)6-13-12(10)16/h3-5,13H,6H2,1-2H3 |
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Synonyms | Value | Source |
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Dichlofenal | HMDB | Diclofenac | HMDB | Diclofenac potassium | HMDB | Diclofenac sodium | HMDB | Diclofenac, sodium | HMDB | Diclonate p | HMDB | Diclophenac | HMDB | Dicrofenac | HMDB | Feloran | HMDB | Novapirina | HMDB | Orthofen | HMDB | Orthophen | HMDB | Ortofen | HMDB | SR 38 | HMDB | SR-38 | HMDB | Sodium diclofenac | HMDB | Voltaren | HMDB | Voltarol | HMDB |
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Chemical Formula | C12H12N4O |
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Average Molecular Weight | 228.255 |
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Monoisotopic Molecular Weight | 228.101111022 |
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IUPAC Name | 6,10-dimethyl-5-nitroso-1,3,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),5,8,10,12-pentaene |
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Traditional Name | 6,10-dimethyl-5-nitroso-1,3,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),5,8,10,12-pentaene |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=CN2C3=C(N=C12)C(C)=C(CN3)N=O |
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InChI Identifier | InChI=1S/C12H12N4O/c1-7-4-3-5-16-11(7)14-10-8(2)9(15-17)6-13-12(10)16/h3-5,13H,6H2,1-2H3 |
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InChI Key | BDPJYXFEVNLYOP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyridines |
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Sub Class | Not Available |
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Direct Parent | Imidazopyridines |
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Alternative Parents | |
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Substituents | - Imidazo[1,2-a]pyridine
- Imidazopyridine
- Methylpyridine
- Secondary aliphatic/aromatic amine
- Pyridine
- N-substituted imidazole
- Heteroaromatic compound
- Imidazole
- Azole
- Organic nitroso compound
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Secondary amine
- C-nitroso compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole,1TMS,isomer #1 | CC1=C(N=O)CN([Si](C)(C)C)C2=C1N=C1C(C)=CC=CN21 | 2501.6 | Semi standard non polar | 33892256 | 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole,1TMS,isomer #1 | CC1=C(N=O)CN([Si](C)(C)C)C2=C1N=C1C(C)=CC=CN21 | 2305.3 | Standard non polar | 33892256 | 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole,1TMS,isomer #1 | CC1=C(N=O)CN([Si](C)(C)C)C2=C1N=C1C(C)=CC=CN21 | 3145.9 | Standard polar | 33892256 | 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole,1TBDMS,isomer #1 | CC1=C(N=O)CN([Si](C)(C)C(C)(C)C)C2=C1N=C1C(C)=CC=CN21 | 2710.8 | Semi standard non polar | 33892256 | 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole,1TBDMS,isomer #1 | CC1=C(N=O)CN([Si](C)(C)C(C)(C)C)C2=C1N=C1C(C)=CC=CN21 | 2537.9 | Standard non polar | 33892256 | 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole,1TBDMS,isomer #1 | CC1=C(N=O)CN([Si](C)(C)C(C)(C)C)C2=C1N=C1C(C)=CC=CN21 | 3323.3 | 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 - 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-4940000000-02e657ebee4f30352043 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole 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 - 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole 10V, Positive-QTOF | splash10-004i-0090000000-338b73924638c7fefc0a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole 20V, Positive-QTOF | splash10-004i-0090000000-338b73924638c7fefc0a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole 40V, Positive-QTOF | splash10-0a4i-2930000000-1962012d53a613de2371 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole 10V, Negative-QTOF | splash10-004i-0090000000-17a291bf126f83cd5d63 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole 20V, Negative-QTOF | splash10-004i-0490000000-2ecf2db339a6514af408 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole 40V, Negative-QTOF | splash10-05fr-0910000000-bcd3f1d6622e53fe43b4 | 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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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 | 134116 |
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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 | 152165 |
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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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