Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:29:35 UTC |
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Update Date | 2022-03-07 02:56:05 UTC |
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HMDB ID | HMDB0039126 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Wybutoxine |
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Description | Wybutoxine belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on Wybutoxine. |
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Structure | COC(=O)NC(C(CC1=C(C)N=C2N1C(=O)C1=C(N=CN1)N2C)OO)C(=O)OC InChI=1S/C16H20N6O7/c1-7-8(5-9(29-26)10(14(24)27-3)20-16(25)28-4)22-13(23)11-12(18-6-17-11)21(2)15(22)19-7/h6,9-10,26H,5H2,1-4H3,(H,17,18)(H,20,25) |
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Synonyms | Value | Source |
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Methyl 4,9-dihydro-b-hydroperoxy-a-[(methoxycarbonyl)amino]-4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purine-7-butanoate, 9ci | HMDB | Peroxy-y-base | HMDB | Peroxywybutine | HMDB | Methyl 4-{4,6-dimethyl-9-oxo-3H,4H,9H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-{[hydroxy(methoxy)methylidene]amino}butanoic acid | Generator |
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Chemical Formula | C16H20N6O7 |
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Average Molecular Weight | 408.366 |
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Monoisotopic Molecular Weight | 408.139347024 |
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IUPAC Name | methyl 4-{4,6-dimethyl-9-oxo-1H,4H,9H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate |
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Traditional Name | methyl 4-{4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate |
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CAS Registry Number | 36238-44-5 |
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SMILES | COC(=O)NC(C(CC1=C(C)N=C2N1C(=O)C1=C(N=CN1)N2C)OO)C(=O)OC |
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InChI Identifier | InChI=1S/C16H20N6O7/c1-7-8(5-9(29-26)10(14(24)27-3)20-16(25)28-4)22-13(23)11-12(18-6-17-11)21(2)15(22)19-7/h6,9-10,26H,5H2,1-4H3,(H,17,18)(H,20,25) |
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InChI Key | FRYWGCQTDZARGT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid esters |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- 6-oxopurine
- Hypoxanthine
- Imidazopyrimidine
- Purine
- Imidazo[1,2-a]pyrimidine
- Pyrimidone
- Fatty acid ester
- N-substituted imidazole
- Fatty acyl
- Pyrimidine
- Methylcarbamate
- Azole
- Heteroaromatic compound
- Imidazole
- Vinylogous amide
- Methyl ester
- Carbamic acid ester
- Lactam
- Carbonic acid derivative
- Hydroperoxide
- Carboxylic acid ester
- Alkyl hydroperoxide
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Peroxol
- Organic oxide
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organopnictogen compound
- 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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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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Wybutoxine,1TMS,isomer #1 | COC(=O)C(C(CC1=C(C)N=C2N(C)C3=C([NH]C=N3)C(=O)N12)OO)N(C(=O)OC)[Si](C)(C)C | 3336.2 | Semi standard non polar | 33892256 | Wybutoxine,1TMS,isomer #1 | COC(=O)C(C(CC1=C(C)N=C2N(C)C3=C([NH]C=N3)C(=O)N12)OO)N(C(=O)OC)[Si](C)(C)C | 3157.5 | Standard non polar | 33892256 | Wybutoxine,1TMS,isomer #2 | COC(=O)NC(C(=O)OC)C(CC1=C(C)N=C2N(C)C3=C(C(=O)N12)N([Si](C)(C)C)C=N3)OO | 3395.2 | Semi standard non polar | 33892256 | Wybutoxine,1TMS,isomer #2 | COC(=O)NC(C(=O)OC)C(CC1=C(C)N=C2N(C)C3=C(C(=O)N12)N([Si](C)(C)C)C=N3)OO | 3139.6 | Standard non polar | 33892256 | Wybutoxine,2TMS,isomer #1 | COC(=O)C(C(CC1=C(C)N=C2N(C)C3=C(C(=O)N12)N([Si](C)(C)C)C=N3)OO)N(C(=O)OC)[Si](C)(C)C | 3304.7 | Semi standard non polar | 33892256 | Wybutoxine,2TMS,isomer #1 | COC(=O)C(C(CC1=C(C)N=C2N(C)C3=C(C(=O)N12)N([Si](C)(C)C)C=N3)OO)N(C(=O)OC)[Si](C)(C)C | 3147.3 | Standard non polar | 33892256 | Wybutoxine,1TBDMS,isomer #1 | COC(=O)C(C(CC1=C(C)N=C2N(C)C3=C([NH]C=N3)C(=O)N12)OO)N(C(=O)OC)[Si](C)(C)C(C)(C)C | 3531.0 | Semi standard non polar | 33892256 | Wybutoxine,1TBDMS,isomer #1 | COC(=O)C(C(CC1=C(C)N=C2N(C)C3=C([NH]C=N3)C(=O)N12)OO)N(C(=O)OC)[Si](C)(C)C(C)(C)C | 3332.0 | Standard non polar | 33892256 | Wybutoxine,1TBDMS,isomer #2 | COC(=O)NC(C(=O)OC)C(CC1=C(C)N=C2N(C)C3=C(C(=O)N12)N([Si](C)(C)C(C)(C)C)C=N3)OO | 3591.9 | Semi standard non polar | 33892256 | Wybutoxine,1TBDMS,isomer #2 | COC(=O)NC(C(=O)OC)C(CC1=C(C)N=C2N(C)C3=C(C(=O)N12)N([Si](C)(C)C(C)(C)C)C=N3)OO | 3329.5 | Standard non polar | 33892256 | Wybutoxine,2TBDMS,isomer #1 | COC(=O)C(C(CC1=C(C)N=C2N(C)C3=C(C(=O)N12)N([Si](C)(C)C(C)(C)C)C=N3)OO)N(C(=O)OC)[Si](C)(C)C(C)(C)C | 3709.1 | Semi standard non polar | 33892256 | Wybutoxine,2TBDMS,isomer #1 | COC(=O)C(C(CC1=C(C)N=C2N(C)C3=C(C(=O)N12)N([Si](C)(C)C(C)(C)C)C=N3)OO)N(C(=O)OC)[Si](C)(C)C(C)(C)C | 3528.9 | Standard non 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 - Wybutoxine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0092-8549000000-e95459cdd2a46f8d9827 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Wybutoxine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Wybutoxine 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 - Wybutoxine 10V, Positive-QTOF | splash10-0a6r-0109700000-42cd526479b05f760baf | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 20V, Positive-QTOF | splash10-004i-0009000000-6be65d5ffdb842c39ae9 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 40V, Positive-QTOF | splash10-01bj-9452000000-b3f885328291dff5a80f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 10V, Negative-QTOF | splash10-056r-0009300000-e0e5e86cbd130b0b112e | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 20V, Negative-QTOF | splash10-01r5-3329100000-7b31bc961f78ffff57f5 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 40V, Negative-QTOF | splash10-0006-9203000000-b6c6c4b5a7a7649f3dd7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 10V, Positive-QTOF | splash10-0006-0098300000-1ac127cc4a33497a1000 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 20V, Positive-QTOF | splash10-014i-1189000000-d4e73b46a3c7ebe78d27 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 40V, Positive-QTOF | splash10-014i-6896000000-d7c1cf0b191abdd8d192 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 10V, Negative-QTOF | splash10-0uxu-5429100000-681578a6e3cea0de9fff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 20V, Negative-QTOF | splash10-00kf-2089000000-a2419c1466bc3b8f9137 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Wybutoxine 40V, Negative-QTOF | splash10-0006-6195000000-1d178466438140b00525 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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