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 00:25:39 UTC |
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Update Date | 2021-09-26 22:57:06 UTC |
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HMDB ID | HMDB0247420 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 8-Aminoquinoline |
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Description | 8-Aminoquinoline, also known as sitamaquine or 8-quinolinamine, belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review a significant number of articles have been published on 8-Aminoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-aminoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Aminoquinoline 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/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2 |
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Synonyms | Value | Source |
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Sitamaquine | HMDB | 8-(6-Diethylaminohexylamino)-6-methoxy-4-methylquinoline dihydrochloride | HMDB | N,N-Diethyl-n'-(6-methoxy-4-methyl-8-quinolinyl)-1,6- hexanediamine | HMDB | 8-((6-(Diethylamino)hexyl)amino)-6-methoxy-4-methylquinoline | HMDB | 8-Quinolinamine | HMDB | Quinolin-8-ylamine | HMDB | Quinolin-8-amine | HMDB |
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Chemical Formula | C9H8N2 |
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Average Molecular Weight | 144.1732 |
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Monoisotopic Molecular Weight | 144.068748266 |
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IUPAC Name | quinolin-8-amine |
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Traditional Name | 8-aminoquinoline |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC=CC2=C1N=CC=C2 |
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InChI Identifier | InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2 |
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InChI Key | WREVVZMUNPAPOV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Aminoquinolines and derivatives |
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Direct Parent | Aminoquinolines and derivatives |
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Alternative Parents | |
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Substituents | - Aminoquinoline
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- 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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8-Aminoquinoline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC2=CC=CN=C12 | 1642.8 | Semi standard non polar | 33892256 | 8-Aminoquinoline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC2=CC=CN=C12 | 1675.9 | Standard non polar | 33892256 | 8-Aminoquinoline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC2=CC=CN=C12 | 2256.6 | Standard polar | 33892256 | 8-Aminoquinoline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=CC=CN=C12)[Si](C)(C)C | 1708.5 | Semi standard non polar | 33892256 | 8-Aminoquinoline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=CC=CN=C12)[Si](C)(C)C | 1790.5 | Standard non polar | 33892256 | 8-Aminoquinoline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=CC=CN=C12)[Si](C)(C)C | 2084.3 | Standard polar | 33892256 | 8-Aminoquinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC=CN=C12 | 1906.8 | Semi standard non polar | 33892256 | 8-Aminoquinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC=CN=C12 | 1859.2 | Standard non polar | 33892256 | 8-Aminoquinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC=CN=C12 | 2419.4 | Standard polar | 33892256 | 8-Aminoquinoline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC=CN=C12)[Si](C)(C)C(C)(C)C | 2156.2 | Semi standard non polar | 33892256 | 8-Aminoquinoline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC=CN=C12)[Si](C)(C)C(C)(C)C | 2205.2 | Standard non polar | 33892256 | 8-Aminoquinoline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC=CN=C12)[Si](C)(C)C(C)(C)C | 2288.2 | 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 - 8-Aminoquinoline GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-0900000000-5261081b54cf0615f6c4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Aminoquinoline 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 - 8-Aminoquinoline 10V, Positive-QTOF | splash10-0002-0900000000-95bbe2b7dfc9b9638ba0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Aminoquinoline 20V, Positive-QTOF | splash10-0002-0900000000-7762747ee6d678117dbc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Aminoquinoline 40V, Positive-QTOF | splash10-014l-9800000000-28696f93c52dcfcd5423 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Aminoquinoline 10V, Negative-QTOF | splash10-0006-0900000000-a43e340bb2a95a9ab2aa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Aminoquinoline 20V, Negative-QTOF | splash10-0006-0900000000-d64d5228f973572d8a99 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Aminoquinoline 40V, Negative-QTOF | splash10-00kf-1900000000-bfff6bdaf1b85610f492 | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | 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, 1000 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, 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 | 1H NMR Spectrum (1D, 400 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, 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 | 13C NMR Spectrum (1D, 700 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, 800 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, 900 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 |
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