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 13:23:24 UTC |
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Update Date | 2021-10-01 22:35:35 UTC |
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HMDB ID | HMDB0254198 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Lumazine |
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Description | Lumazine belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Lumazine has been detected, but not quantified in, soy beans (Glycine max). This could make lumazine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Lumazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lumazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lumazine 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/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) |
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Synonyms | Value | Source |
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1H,3H-Pteridine-2,4-dione | ChEBI | 2,4(3H,8H)-Pteridinedione | ChEBI | 2,4-Dihydroxypteridine | ChEBI | Pteridine-2,4-dione | ChEBI | 2,4-Pteridinedione | MeSH |
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Chemical Formula | C6H4N4O2 |
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Average Molecular Weight | 164.1216 |
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Monoisotopic Molecular Weight | 164.033425392 |
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IUPAC Name | 2,3,4,8-tetrahydropteridine-2,4-dione |
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Traditional Name | 2,4(3H,8H)-pteridinedione |
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CAS Registry Number | Not Available |
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SMILES | O=C1NC(=O)C2=NC=CNC2=N1 |
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InChI Identifier | InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) |
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InChI Key | UYEUUXMDVNYCAM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pteridines and derivatives |
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Sub Class | Not Available |
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Direct Parent | Pteridines and derivatives |
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Alternative Parents | |
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Substituents | - Pteridine
- Pyrimidone
- Pyrazine
- Pyrimidine
- Vinylogous amide
- Heteroaromatic compound
- Lactam
- Urea
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | 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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Lumazine,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)N=C2[NH]C=CN=C2C1=O | 1875.8 | Semi standard non polar | 33892256 | Lumazine,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)N=C2[NH]C=CN=C2C1=O | 1934.0 | Standard non polar | 33892256 | Lumazine,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)N=C2[NH]C=CN=C2C1=O | 2962.1 | Standard polar | 33892256 | Lumazine,1TMS,isomer #2 | C[Si](C)(C)N1C=CN=C2C1=NC(=O)[NH]C2=O | 1895.1 | Semi standard non polar | 33892256 | Lumazine,1TMS,isomer #2 | C[Si](C)(C)N1C=CN=C2C1=NC(=O)[NH]C2=O | 1985.1 | Standard non polar | 33892256 | Lumazine,1TMS,isomer #2 | C[Si](C)(C)N1C=CN=C2C1=NC(=O)[NH]C2=O | 2921.9 | Standard polar | 33892256 | Lumazine,2TMS,isomer #1 | C[Si](C)(C)N1C=CN=C2C1=NC(=O)N([Si](C)(C)C)C2=O | 1911.0 | Semi standard non polar | 33892256 | Lumazine,2TMS,isomer #1 | C[Si](C)(C)N1C=CN=C2C1=NC(=O)N([Si](C)(C)C)C2=O | 2073.7 | Standard non polar | 33892256 | Lumazine,2TMS,isomer #1 | C[Si](C)(C)N1C=CN=C2C1=NC(=O)N([Si](C)(C)C)C2=O | 2571.1 | Standard polar | 33892256 | Lumazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N=C2[NH]C=CN=C2C1=O | 2050.4 | Semi standard non polar | 33892256 | Lumazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N=C2[NH]C=CN=C2C1=O | 2111.3 | Standard non polar | 33892256 | Lumazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N=C2[NH]C=CN=C2C1=O | 3010.3 | Standard polar | 33892256 | Lumazine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN=C2C1=NC(=O)[NH]C2=O | 2117.8 | Semi standard non polar | 33892256 | Lumazine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN=C2C1=NC(=O)[NH]C2=O | 2231.1 | Standard non polar | 33892256 | Lumazine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN=C2C1=NC(=O)[NH]C2=O | 2983.9 | Standard polar | 33892256 | Lumazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=CN=C2C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O | 2336.7 | Semi standard non polar | 33892256 | Lumazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=CN=C2C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O | 2480.0 | Standard non polar | 33892256 | Lumazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=CN=C2C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O | 2666.0 | 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 - Lumazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-03k9-3900000000-3617b8c9e39f70fdaeb8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lumazine 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 - Lumazine 40V, Positive-QTOF | splash10-014l-9000000000-16eaed24ab2844ae48b1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Lumazine 35V, Positive-QTOF | splash10-00dl-5900000000-30dd9ba75566128dcec0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Lumazine 10V, Positive-QTOF | splash10-014i-0900000000-1fafe746e317cff4f5fa | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Lumazine 20V, Positive-QTOF | splash10-00dl-7900000000-257abbdc532dc0450637 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Lumazine 35V, Negative-QTOF | splash10-001i-9200000000-1affa7fcb423cd9f39d4 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Lumazine 35V, Negative-QTOF | splash10-01vo-5900000000-8507d657c7932fa499ca | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Lumazine 35V, Negative-QTOF | splash10-03di-0900000000-b0fc15cf3b6524adc1da | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 10V, Positive-QTOF | splash10-014i-0900000000-1f8a6f89c469bccc4a81 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 20V, Positive-QTOF | splash10-01b9-0900000000-703155048c9bcdf9564c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 40V, Positive-QTOF | splash10-01b9-9400000000-c2ec60b285fa03ba7430 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 10V, Negative-QTOF | splash10-03di-0900000000-0bf87084a2f5f3fa468e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 20V, Negative-QTOF | splash10-0006-9400000000-cb5a8c18cc8e8f570701 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 40V, Negative-QTOF | splash10-0006-9100000000-108d5a56501ec61db134 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 10V, Positive-QTOF | splash10-014i-0900000000-7fce5dedcd041913d979 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 20V, Positive-QTOF | splash10-014i-0900000000-040e77259a409a49cc60 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 40V, Positive-QTOF | splash10-014i-9200000000-2be94aad3be159112239 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 10V, Negative-QTOF | splash10-03di-0900000000-c571fb939b2bb1522125 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 20V, Negative-QTOF | splash10-03dl-7900000000-442377bf30dc3825297f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lumazine 40V, Negative-QTOF | splash10-0006-9000000000-0e6d54edacd59d4f2cce | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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