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 02:00:24 UTC |
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Update Date | 2021-09-26 22:58:56 UTC |
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HMDB ID | HMDB0248580 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Argentine |
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Description | 11-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one. 11-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Argentine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Argentine 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 | O=C(N1CC2CC(C1)C1=CC=CC(=O)N1C2)N1CC2CC(C1)C1=CC=CC(=O)N1C2 InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2 |
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Synonyms | Not Available |
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Chemical Formula | C23H26N4O3 |
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Average Molecular Weight | 406.486 |
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Monoisotopic Molecular Weight | 406.200490713 |
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IUPAC Name | 11-{6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl}-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one |
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Traditional Name | argentine |
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CAS Registry Number | Not Available |
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SMILES | O=C(N1CC2CC(C1)C1=CC=CC(=O)N1C2)N1CC2CC(C1)C1=CC=CC(=O)N1C2 |
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InChI Identifier | InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2 |
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InChI Key | AILDTIZEPVHXBF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Lupin alkaloids |
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Sub Class | Cytisine and derivatives |
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Direct Parent | Cytisine and derivatives |
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Alternative Parents | |
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Substituents | - Cytisine
- 1-piperidinecarboxamide
- Piperidinecarboxamide
- Pyridinone
- Piperidine
- Pyridine
- Heteroaromatic compound
- Urea
- Carbonic acid derivative
- Lactam
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- 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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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 IndicesUnderivatized |
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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 - Argentine GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-2910000000-c802002e939d6cd5addb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Argentine 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 - Argentine 10V, Positive-QTOF | splash10-0a4i-0000900000-3b670724b736defb754c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Argentine 20V, Positive-QTOF | splash10-0a4i-0011900000-151ad6944f1902a1bed0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Argentine 40V, Positive-QTOF | splash10-01tl-0911000000-700da99e7c542a5259de | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Argentine 10V, Negative-QTOF | splash10-0a4i-0000900000-6a661333243a244c65af | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Argentine 20V, Negative-QTOF | splash10-0a4i-0102900000-1b994687fa486a3664bf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Argentine 40V, Negative-QTOF | splash10-000f-3398200000-d657192a9ba7a511135a | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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