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 21:02:07 UTC |
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Update Date | 2021-09-26 22:51:06 UTC |
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HMDB ID | HMDB0243809 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid |
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Description | 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid, also known as prenalterol or a-ba-C-50,005, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-{2-[(3-ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid 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 | CCC1=CC(NC(=O)CN2C=C(C=CC2=O)C(O)=O)=CC=C1 InChI=1S/C16H16N2O4/c1-2-11-4-3-5-13(8-11)17-14(19)10-18-9-12(16(21)22)6-7-15(18)20/h3-9H,2,10H2,1H3,(H,17,19)(H,21,22) |
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Synonyms | Value | Source |
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1-{2-[(3-ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylate | Generator | a-Ba-C-50,005 | HMDB | Prenalterol | HMDB | Hydrochloride, prenalterol | HMDB | a Ba C 50,005 | HMDB | Prenalterol hydrochloride | HMDB |
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Chemical Formula | C16H16N2O4 |
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Average Molecular Weight | 300.314 |
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Monoisotopic Molecular Weight | 300.111007003 |
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IUPAC Name | 1-{[(3-ethylphenyl)carbamoyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid |
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Traditional Name | 1-{[(3-ethylphenyl)carbamoyl]methyl}-6-oxopyridine-3-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC1=CC(NC(=O)CN2C=C(C=CC2=O)C(O)=O)=CC=C1 |
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InChI Identifier | InChI=1S/C16H16N2O4/c1-2-11-4-3-5-13(8-11)17-14(19)10-18-9-12(16(21)22)6-7-15(18)20/h3-9H,2,10H2,1H3,(H,17,19)(H,21,22) |
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InChI Key | DZJOJMJMCWMOFT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Pyridinecarboxylic acids and derivatives |
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Direct Parent | Pyridinecarboxylic acids |
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Alternative Parents | |
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Substituents | - Dihydropyridinecarboxylic acid derivative
- Pyridine carboxylic acid
- Anilide
- N-arylamide
- Dihydropyridine
- Pyridinone
- Hydropyridine
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous amide
- Carboxamide group
- Secondary carboxylic acid amide
- Lactam
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 167.644 | 30932474 | DeepCCS | [M-H]- | 165.286 | 30932474 | DeepCCS | [M-2H]- | 198.839 | 30932474 | DeepCCS | [M+Na]+ | 174.832 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid,2TMS,isomer #1 | CCC1=CC=CC(N(C(=O)CN2C=C(C(=O)O[Si](C)(C)C)C=CC2=O)[Si](C)(C)C)=C1 | 2635.6 | Semi standard non polar | 33892256 | 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid,2TMS,isomer #1 | CCC1=CC=CC(N(C(=O)CN2C=C(C(=O)O[Si](C)(C)C)C=CC2=O)[Si](C)(C)C)=C1 | 2754.1 | Standard non polar | 33892256 | 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid,2TMS,isomer #1 | CCC1=CC=CC(N(C(=O)CN2C=C(C(=O)O[Si](C)(C)C)C=CC2=O)[Si](C)(C)C)=C1 | 3264.0 | Standard polar | 33892256 | 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid,2TBDMS,isomer #1 | CCC1=CC=CC(N(C(=O)CN2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=CC2=O)[Si](C)(C)C(C)(C)C)=C1 | 3140.0 | Semi standard non polar | 33892256 | 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid,2TBDMS,isomer #1 | CCC1=CC=CC(N(C(=O)CN2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=CC2=O)[Si](C)(C)C(C)(C)C)=C1 | 3036.6 | Standard non polar | 33892256 | 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid,2TBDMS,isomer #1 | CCC1=CC=CC(N(C(=O)CN2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=CC2=O)[Si](C)(C)C(C)(C)C)=C1 | 3422.6 | 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 - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-0930000000-a774bd4e6dbd33b9554d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid 10V, Positive-QTOF | splash10-0ue9-0759000000-8dd3298ab4cbb81f0b25 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid 20V, Positive-QTOF | splash10-0zgj-0901000000-a1747bcfb7e454fcb05e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid 40V, Positive-QTOF | splash10-0pba-1900000000-4b5c63e4a196fcb2a0d9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid 10V, Negative-QTOF | splash10-0a4j-2970000000-96df6229c955ba7a76ff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid 20V, Negative-QTOF | splash10-0a4u-2900000000-169a19552b4d9460a4ee | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-{2-[(3-Ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid 40V, Negative-QTOF | splash10-0006-9810000000-f4436bc88cf2aa0c3a9f | 2021-10-12 | Wishart Lab | View Spectrum |
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