Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-13 11:47:31 UTC |
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Update Date | 2023-02-21 17:29:02 UTC |
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HMDB ID | HMDB0041912 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isonicotinylglycine |
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Description | Isonicotinylglycine, also known as isonicotinuric acid or isonicotinate, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Isonicotinylglycine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Isonicotinylglycine. |
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Structure | InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12) |
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Synonyms | Value | Source |
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Isonicotinuric acid | Kegg | Isonicotinate | Generator | Isonicotinic acid | Generator | 2-[(Pyridin-4-yl)formamido]acetate | HMDB |
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Chemical Formula | C8H8N2O3 |
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Average Molecular Weight | 180.1607 |
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Monoisotopic Molecular Weight | 180.053492132 |
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IUPAC Name | 2-(pyridin-4-ylformamido)acetic acid |
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Traditional Name | isonicotinylglycine |
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CAS Registry Number | 2015-20-5 |
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SMILES | OC(=O)CNC(=O)C1=CC=NC=C1 |
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InChI Identifier | InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12) |
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InChI Key | HKCLSDCBERVTCT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Pyridine carboxylic acid or derivatives
- Pyridine
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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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Isonicotinylglycine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CNC(=O)C1=CC=NC=C1 | 1881.8 | Semi standard non polar | 33892256 | Isonicotinylglycine,1TMS,isomer #2 | C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=NC=C1 | 1812.6 | Semi standard non polar | 33892256 | Isonicotinylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=NC=C1)[Si](C)(C)C | 1806.7 | Semi standard non polar | 33892256 | Isonicotinylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=NC=C1)[Si](C)(C)C | 1851.8 | Standard non polar | 33892256 | Isonicotinylglycine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC=NC=C1 | 2139.6 | Semi standard non polar | 33892256 | Isonicotinylglycine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=NC=C1 | 2054.9 | Semi standard non polar | 33892256 | Isonicotinylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C | 2282.1 | Semi standard non polar | 33892256 | Isonicotinylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C | 2241.7 | 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 - Isonicotinylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-2900000000-64d8518f4d46df311757 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isonicotinylglycine GC-MS (1 TMS) - 70eV, Positive | splash10-052r-5900000000-861d00394fbbeb83aae2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isonicotinylglycine 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 - Isonicotinylglycine 10V, Positive-QTOF | splash10-001i-0900000000-c745b15beb9fda265ee0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 20V, Positive-QTOF | splash10-000i-0900000000-a1b14c44f44c0112dfe4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 40V, Positive-QTOF | splash10-0pc9-9600000000-ffc7ba18074ac8c45091 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 10V, Negative-QTOF | splash10-004i-0900000000-42369262482cdc2a2fac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 20V, Negative-QTOF | splash10-004i-2900000000-31d4ae9e9f72c4c6fd3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 40V, Negative-QTOF | splash10-004i-9300000000-32d29e3800ad8dd34478 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 10V, Negative-QTOF | splash10-004i-8900000000-135a9150e9f139a1c6b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 20V, Negative-QTOF | splash10-004i-9000000000-157cff7c1ac2d371964f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 40V, Negative-QTOF | splash10-004i-9000000000-c2850ce6846335b0374d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 10V, Positive-QTOF | splash10-0a4i-0900000000-f909c07fad8501140c92 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 20V, Positive-QTOF | splash10-0a4i-2900000000-7409b41683e01ad305e6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isonicotinylglycine 40V, Positive-QTOF | splash10-004i-9200000000-bc5577ef0056c5bce1b4 | 2021-09-22 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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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