Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 02:54:17 UTC |
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Update Date | 2023-02-21 17:30:58 UTC |
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HMDB ID | HMDB0062504 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | nitrosoperoxycarbonate |
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Description | nitrosoperoxycarbonic acid belongs to the class of organic compounds known as organic peroxynitrites. These are organic compounds containing the peroxonitrite oxoanion, with the formula ONOO-. nitrosoperoxycarbonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4) |
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Synonyms | Value | Source |
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Nitrosoperoxycarbonate | Generator | Nitrosoperoxycarbonic acid | Generator | Nitrosoperoxycarbonate anion | HMDB | Nitrosoperoxycarbonate(-1) | HMDB | ONOOCO2(-) | HMDB | Nitrosoperoxycarbonic acid anion | HMDB | Nitrosoperoxycarbonic acid(-1) | HMDB |
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Chemical Formula | CHNO5 |
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Average Molecular Weight | 107.021 |
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Monoisotopic Molecular Weight | 106.985472136 |
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IUPAC Name | nitrosooxy hydrogen carbonate |
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Traditional Name | nitrosoperoxycarbonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)OON=O |
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InChI Identifier | InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4) |
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InChI Key | KSZMOTXUZYNGAZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organic peroxynitrites. These are organic compounds containing the peroxonitrite oxoanion, with the formula ONOO-. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organic oxoanionic compounds |
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Sub Class | Organic peroxynitrites |
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Direct Parent | Organic peroxynitrites |
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Alternative Parents | |
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Substituents | - Organic peroxynitrite
- Organic o-nitroso compound
- Organic nitrite
- Carbonic acid derivative
- Organic nitroso compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | Not Available |
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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 | 75.9 g/l | ALOGPS | LogP | 0.06 | ALOGPS |
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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 IndicesUnderivatizedDerivatized |
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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 - nitrosoperoxycarbonate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - nitrosoperoxycarbonate 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 - nitrosoperoxycarbonate 10V, Positive-QTOF | splash10-0a4i-4900000000-3d4c3466b231ad0bf91f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 20V, Positive-QTOF | splash10-08fs-9300000000-42aa4edcf7c7160bf73b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 40V, Positive-QTOF | splash10-01ta-9000000000-7fc7e13c41766540862e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 10V, Negative-QTOF | splash10-08fr-9400000000-4aaaa71db679ec8b8e5a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 20V, Negative-QTOF | splash10-0a4i-5900000000-a15fe3940b14e2ad111e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 40V, Negative-QTOF | splash10-08fr-9400000000-0ee8340cee4035e7ed83 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 10V, Positive-QTOF | splash10-0a4i-6900000000-e3b6292d882a7811c7f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 20V, Positive-QTOF | splash10-01p7-9000000000-4c1a40e7bc56370fc5f0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 40V, Positive-QTOF | splash10-0007-9000000000-97bd0d08891ac24616b1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 10V, Negative-QTOF | splash10-0a4i-0900000000-1b29a3f13511e56bcbeb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 20V, Negative-QTOF | splash10-08fr-9800000000-2c33daf47c1b1acddfe6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 40V, Negative-QTOF | splash10-03di-9000000000-8c9248f9c4b7a86e3459 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | Not Available |
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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 | 53356678 |
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PDB ID | Not Available |
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ChEBI ID | 62750 |
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Food Biomarker Ontology | Not Available |
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VMH ID | CE6000 |
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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 | - Pavlovic R, Santaniello E: Peroxynitrite and nitrosoperoxycarbonate, a tightly connected oxidizing-nitrating couple in the reactive nitrogen-oxygen species family: new perspectives for protection from radical-promoted injury by flavonoids. J Pharm Pharmacol. 2007 Dec;59(12):1687-95. [PubMed:18053331 ]
- Son J, Pang B, McFaline JL, Taghizadeh K, Dedon PC: Surveying the damage: the challenges of developing nucleic acid biomarkers of inflammation. Mol Biosyst. 2008 Sep;4(9):902-8. doi: 10.1039/b719411k. Epub 2008 Jul 9. [PubMed:18704228 ]
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