Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-08-11 16:14:28 UTC |
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Update Date | 2021-09-14 15:46:59 UTC |
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HMDB ID | HMDB0006794 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate |
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Description | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate. |
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Structure | OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16) |
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Synonyms | Value | Source |
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5-(2'-Carboxyethyl)-4,6-dihydroxypicolinic acid | Generator | 5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate | HMDB | 5-(2-Carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylate | Generator, HMDB |
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Chemical Formula | C9H9NO6 |
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Average Molecular Weight | 227.1709 |
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Monoisotopic Molecular Weight | 227.042987025 |
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IUPAC Name | 5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid |
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Traditional Name | 5-(2-carboxyethyl)-4-hydroxy-6-oxo-5H-pyridine-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O |
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InChI Identifier | InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16) |
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InChI Key | PAKGMMKOUIXEKV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety 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 | Hydropyridines |
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Direct Parent | Dihydropyridinecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dihydropyridinecarboxylic acid derivative
- Dicarboxylic acid or derivatives
- N-acylimine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Enol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | Solid |
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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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5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O | 2135.5 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(C(=O)O)=NC(=O)C1CCC(=O)O | 2101.0 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #3 | C[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O)=C1 | 2052.5 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C)C=C1O | 2088.0 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O[Si](C)(C)C | 2143.9 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #3 | C[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O[Si](C)(C)C)=C1 | 2095.9 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C | 2123.7 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O | 2367.0 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC(=O)C1CCC(=O)O | 2324.0 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O)=C1 | 2308.9 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O | 2510.1 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C | 2549.5 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1 | 2535.3 | Semi standard non polar | 33892256 | 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2717.1 | Semi standard non 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 - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00lu-5920000000-34db0eebe1998991028c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate GC-MS (3 TMS) - 70eV, Positive | splash10-00b9-6139200000-372ff3e14b1d8b8604e0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 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 - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Positive-QTOF | splash10-03di-0490000000-b25973ab1bfbe54d9520 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Positive-QTOF | splash10-03e9-0920000000-95ceef583dd5d9905638 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Positive-QTOF | splash10-0fki-8900000000-ea0ce6faafbf07ed0e5f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Negative-QTOF | splash10-056r-0390000000-a8eaed9d1539e12b41ce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Negative-QTOF | splash10-0bw9-1940000000-40880fc7ca5263df22be | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Negative-QTOF | splash10-052f-9500000000-b1845995bab276ba2f4d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Negative-QTOF | splash10-03gi-0950000000-4de548e96ed211ba61e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Negative-QTOF | splash10-01q0-0900000000-aa196a883e346a1513bf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Negative-QTOF | splash10-01p6-4900000000-6994f2501e6d5238a198 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Positive-QTOF | splash10-03fr-0690000000-168c424843335c4e4891 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Positive-QTOF | splash10-00xr-0910000000-7595296cb7f7b64e62be | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Positive-QTOF | splash10-00lb-6900000000-f6f1a3bbadbb719fbe2b | 2021-09-25 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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