Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:58:06 UTC |
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Update Date | 2023-02-21 17:23:59 UTC |
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HMDB ID | HMDB0034175 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Aminoquinoline |
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Description | 2-Aminoquinoline 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. 2-Aminoquinoline has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2-aminoquinoline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Aminoquinoline. |
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Structure | InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11) |
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Synonyms | Value | Source |
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Quinolin-2-ylamine | ChEMBL, HMDB | Quinolin-2-amine | ChEMBL, HMDB | 2-amino-Quinoline | HMDB | 2-Quinolinamine | HMDB | 2-Quinolinamine, 9ci | HMDB | a-Aminoquinoline | HMDB | Aminoquinoline | HMDB | Fragment 19 | HMDB | Quinolinamine | 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-2-amine |
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Traditional Name | 2-aminoquinoline |
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CAS Registry Number | 580-22-3 |
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SMILES | N=C1NC2=CC=CC=C2C=C1 |
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InChI Identifier | InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11) |
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InChI Key | GCMNJUJAKQGROZ-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
- Aminopyridine
- Imidolactam
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 131.5 - 132.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 1.87 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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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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2-Aminoquinoline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=C2C=CC=CC2=N1 | 1613.5 | Semi standard non polar | 33892256 | 2-Aminoquinoline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=C2C=CC=CC2=N1 | 1650.8 | Standard non polar | 33892256 | 2-Aminoquinoline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C | 1691.0 | Semi standard non polar | 33892256 | 2-Aminoquinoline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C | 1782.1 | Standard non polar | 33892256 | 2-Aminoquinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C2C=CC=CC2=N1 | 1860.5 | Semi standard non polar | 33892256 | 2-Aminoquinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C2C=CC=CC2=N1 | 1822.6 | Standard non polar | 33892256 | 2-Aminoquinoline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C | 2092.5 | Semi standard non polar | 33892256 | 2-Aminoquinoline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C | 2187.0 | Standard non polar | 33892256 |
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Spectra |
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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 - 2-Aminoquinoline GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-0900000000-d0b10ae912e443d5ccd5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminoquinoline GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-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 - 2-Aminoquinoline 10V, Positive-QTOF | splash10-0002-0900000000-c95c7cc47ce31b732a96 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 20V, Positive-QTOF | splash10-0002-0900000000-fa46f8e1aada1d379694 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 40V, Positive-QTOF | splash10-0002-2900000000-83ca285de1492230a843 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 10V, Negative-QTOF | splash10-0006-0900000000-6ecf871b542900bc9305 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 20V, Negative-QTOF | splash10-0006-0900000000-6ecf871b542900bc9305 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 40V, Negative-QTOF | splash10-0006-5900000000-d73551455327c40ec999 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 10V, Positive-QTOF | splash10-0002-0900000000-95bbe2b7dfc9b9638ba0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 20V, Positive-QTOF | splash10-0002-0900000000-6d8ebb9cce48e66d5271 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 40V, Positive-QTOF | splash10-0gb9-3900000000-5d880d522c8af3853521 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 10V, Negative-QTOF | splash10-0006-0900000000-a43e340bb2a95a9ab2aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 20V, Negative-QTOF | splash10-0006-0900000000-a43e340bb2a95a9ab2aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoquinoline 40V, Negative-QTOF | splash10-00kf-5900000000-6c8a137dd15e28162644 | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB012467 |
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KNApSAcK ID | C00055407 |
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Chemspider ID | 10901 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Aminoquinoline |
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METLIN ID | Not Available |
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PubChem Compound | 11379 |
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PDB ID | 2AQ |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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