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 15:39:03 UTC |
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Update Date | 2021-09-26 23:10:56 UTC |
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HMDB ID | HMDB0255803 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine |
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Description | 2-imino-1-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methyl]-2,3,6,9-tetrahydro-1H-purin-6-one belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 2-imino-1-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methyl]-2,3,6,9-tetrahydro-1H-purin-6-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-((2-methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine 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(CN2C(N)=NC3=C(NC=N3)C2=O)CC(=C)C(=O)O1 InChI=1S/C12H13N5O3/c1-6-3-12(2,20-10(6)19)4-17-9(18)7-8(15-5-14-7)16-11(17)13/h5H,1,3-4H2,2H3,(H2,13,16)(H,14,15) |
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Synonyms | |
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Chemical Formula | C12H13N5O3 |
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Average Molecular Weight | 275.268 |
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Monoisotopic Molecular Weight | 275.101839299 |
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IUPAC Name | 2-amino-1-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methyl]-6,7-dihydro-1H-purin-6-one |
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Traditional Name | 2-amino-1-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methyl]-7H-purin-6-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(CN2C(N)=NC3=C(NC=N3)C2=O)CC(=C)C(=O)O1 |
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InChI Identifier | InChI=1S/C12H13N5O3/c1-6-3-12(2,20-10(6)19)4-17-9(18)7-8(15-5-14-7)16-11(17)13/h5H,1,3-4H2,2H3,(H2,13,16)(H,14,15) |
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InChI Key | WJSVJNDMOQTICG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. 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 | Hypoxanthines |
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Alternative Parents | |
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Substituents | - Hypoxanthine
- 6-oxopurine
- Pyrimidone
- Aminopyrimidine
- Pyrimidine
- Gamma butyrolactone
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Imidazole
- Azole
- Lactone
- Lactam
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | |
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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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1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TMS,isomer #1 | C=C1CC(C)(CN2C(N[Si](C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 2656.7 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TMS,isomer #1 | C=C1CC(C)(CN2C(N[Si](C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 2570.1 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TMS,isomer #1 | C=C1CC(C)(CN2C(N[Si](C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 4084.5 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TMS,isomer #2 | C=C1CC(C)(CN2C(N)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 2743.8 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TMS,isomer #2 | C=C1CC(C)(CN2C(N)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 2504.4 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TMS,isomer #2 | C=C1CC(C)(CN2C(N)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 3949.7 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 2671.5 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 2661.3 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 3765.6 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TMS,isomer #2 | C=C1CC(C)(CN2C(N[Si](C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 2737.1 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TMS,isomer #2 | C=C1CC(C)(CN2C(N[Si](C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 2556.5 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TMS,isomer #2 | C=C1CC(C)(CN2C(N[Si](C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 3663.4 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,3TMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 2775.3 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,3TMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 2679.1 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,3TMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C)C=N3)OC1=O | 3347.6 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TBDMS,isomer #1 | C=C1CC(C)(CN2C(N[Si](C)(C)C(C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 2848.8 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TBDMS,isomer #1 | C=C1CC(C)(CN2C(N[Si](C)(C)C(C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 2776.5 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TBDMS,isomer #1 | C=C1CC(C)(CN2C(N[Si](C)(C)C(C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 4042.2 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TBDMS,isomer #2 | C=C1CC(C)(CN2C(N)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 2908.7 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TBDMS,isomer #2 | C=C1CC(C)(CN2C(N)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 2716.3 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,1TBDMS,isomer #2 | C=C1CC(C)(CN2C(N)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 3970.6 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TBDMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 2995.2 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TBDMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 3040.6 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TBDMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C([NH]C=N3)C2=O)OC1=O | 3741.1 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TBDMS,isomer #2 | C=C1CC(C)(CN2C(N[Si](C)(C)C(C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 3143.0 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TBDMS,isomer #2 | C=C1CC(C)(CN2C(N[Si](C)(C)C(C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 2981.8 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,2TBDMS,isomer #2 | C=C1CC(C)(CN2C(N[Si](C)(C)C(C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 3677.9 | Standard polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,3TBDMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 3322.8 | Semi standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,3TBDMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 3268.9 | Standard non polar | 33892256 | 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine,3TBDMS,isomer #1 | C=C1CC(C)(CN2C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=C(C2=O)N([Si](C)(C)C(C)(C)C)C=N3)OC1=O | 3461.0 | 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 - 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-02w9-9840000000-e8d289c9788ed3717050 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-((2-Methyl-5-methylene-5-oxotetrahydrofuran-2-yl)methyl)guanine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 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 | 1H NMR Spectrum (1D, 1000 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, 200 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 | 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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