Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:36:07 UTC |
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Update Date | 2021-09-26 22:54:04 UTC |
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HMDB ID | HMDB0245539 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2'-Oxoquinidinone |
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Description | 2'-Oxoquinidinone belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 2'-Oxoquinidinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2'-oxoquinidinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2'-Oxoquinidinone 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 | COC1=CC2=C(NC(=O)C=C2C(=O)C2CC3CCN2CC3C=C)C=C1 InChI=1S/C20H22N2O3/c1-3-12-11-22-7-6-13(12)8-18(22)20(24)16-10-19(23)21-17-5-4-14(25-2)9-15(16)17/h3-5,9-10,12-13,18H,1,6-8,11H2,2H3,(H,21,23) |
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Synonyms | Not Available |
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Chemical Formula | C20H22N2O3 |
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Average Molecular Weight | 338.407 |
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Monoisotopic Molecular Weight | 338.163042576 |
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IUPAC Name | 4-{5-ethenyl-1-azabicyclo[2.2.2]octane-2-carbonyl}-6-methoxy-1,2-dihydroquinolin-2-one |
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Traditional Name | 4-{5-ethenyl-1-azabicyclo[2.2.2]octane-2-carbonyl}-6-methoxy-1H-quinolin-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(NC(=O)C=C2C(=O)C2CC3CCN2CC3C=C)C=C1 |
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InChI Identifier | InChI=1S/C20H22N2O3/c1-3-12-11-22-7-6-13(12)8-18(22)20(24)16-10-19(23)21-17-5-4-14(25-2)9-15(16)17/h3-5,9-10,12-13,18H,1,6-8,11H2,2H3,(H,21,23) |
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InChI Key | FOJSOGQMXVIEFB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. |
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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 | Quinolones and derivatives |
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Direct Parent | Hydroquinolones |
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Alternative Parents | |
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Substituents | - Dihydroquinolone
- Dihydroquinoline
- Anisole
- Quinuclidine
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- Pyridinone
- Benzenoid
- Pyridine
- Piperidine
- Heteroaromatic compound
- Alpha-aminoketone
- Tertiary aliphatic amine
- Tertiary amine
- Ketone
- Lactam
- Azacycle
- Ether
- Hydrocarbon derivative
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen compound
- Amine
- Organic oxide
- 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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2'-Oxoquinidinone,1TMS,isomer #1 | C=CC1CN2CCC1CC2C(=O)C1=CC(=O)N([Si](C)(C)C)C2=CC=C(OC)C=C12 | 2959.7 | Semi standard non polar | 33892256 | 2'-Oxoquinidinone,1TMS,isomer #1 | C=CC1CN2CCC1CC2C(=O)C1=CC(=O)N([Si](C)(C)C)C2=CC=C(OC)C=C12 | 2886.4 | Standard non polar | 33892256 | 2'-Oxoquinidinone,1TMS,isomer #1 | C=CC1CN2CCC1CC2C(=O)C1=CC(=O)N([Si](C)(C)C)C2=CC=C(OC)C=C12 | 3717.1 | Standard polar | 33892256 | 2'-Oxoquinidinone,1TBDMS,isomer #1 | C=CC1CN2CCC1CC2C(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC)C=C12 | 3115.6 | Semi standard non polar | 33892256 | 2'-Oxoquinidinone,1TBDMS,isomer #1 | C=CC1CN2CCC1CC2C(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC)C=C12 | 3079.3 | Standard non polar | 33892256 | 2'-Oxoquinidinone,1TBDMS,isomer #1 | C=CC1CN2CCC1CC2C(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC)C=C12 | 3794.9 | 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 - 2'-Oxoquinidinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0911000000-25614dfedd62d9964ff8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-Oxoquinidinone 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'-Oxoquinidinone 10V, Positive-QTOF | splash10-000i-0009000000-5652f4d3ee6d3fa51703 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Oxoquinidinone 20V, Positive-QTOF | splash10-000i-0109000000-ff4a01d44786cd3043a2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Oxoquinidinone 40V, Positive-QTOF | splash10-00di-0931000000-d5efa1a4b160aa3abaea | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Oxoquinidinone 10V, Negative-QTOF | splash10-000i-0009000000-9a6c4f04c3995c3eb6de | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Oxoquinidinone 20V, Negative-QTOF | splash10-000i-0429000000-b9dd7d49d9b0fba90916 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Oxoquinidinone 40V, Negative-QTOF | splash10-052r-0911000000-d83ae3a3441e9a341589 | 2021-10-12 | Wishart Lab | View Spectrum |
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