Record Information |
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Version | 1.0 |
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Creation date | 2020-04-06 11:05:31 UTC |
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Update date | 2020-04-06 23:43:20 UTC |
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Primary ID | FDB111670 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 8-Oxoguanine |
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Description | 8-Oxoguanine belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 8-Oxoguanine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 8-oxoguanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 8-Oxoguanine. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C5H3N5O2 |
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IUPAC name | 6-hydroxy-2-imino-8,9-dihydro-2H-purin-8-one |
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InChI Identifier | InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12) |
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InChI Key | UBKVUFQGVWHZIR-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=NC(=N)N=C2NC(=O)N=C12 |
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Average Molecular Weight | 165.1096 |
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Monoisotopic Molecular Weight | 165.028674365 |
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Classification |
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Description | Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | Purinones |
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Alternative Parents | |
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Substituents | - Purinone
- Hydropyrimidine
- 2,5-dihydropyrimidine
- 3-imidazoline
- Carbonic acid derivative
- Amidine
- Carboxylic acid amidine
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organonitrogen compound
- Organic oxide
- Imine
- Organopnictogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 8-Oxoguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01b9-2900000000-e99f3dd9822e1a78a4cb | Spectrum | Predicted GC-MS | 8-Oxoguanine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9870000000-c791b36d46cd9f79af83 | Spectrum | Predicted GC-MS | 8-Oxoguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 8-Oxoguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-49fdcb115c2330bfaba4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-5f8e486e356c71e32636 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01b9-1900000000-347bd9e7e8ffaf28fcd0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1900000000-ec51c8ce6fdbaa61f9a3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9300000000-af4aa5c1323cb084f11b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-d66d571572d63a249158 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-e6ab8887b99ffd819d24 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-e6ab8887b99ffd819d24 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dl-6900000000-dcce14ef4d49b9ac36d7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-6783a1f89318f3eb168a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-6783a1f89318f3eb168a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9500000000-102b909edd37935ce4e2 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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