Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-09-24 16:05:23 UTC |
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Update Date | 2022-09-22 18:35:13 UTC |
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HMDB ID | HMDB0240389 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pantoic acid |
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Description | Pantoic acid (along with beta-alanine) is used to synthesize pantothenic acid (vitamin B5) in most microorganisms and plants. Pantothenic acid is a structural component of coenzyme A (CoA) which is involved in essential biological processes such as the citric acid cycle (TCA cycle) and the synthesis of carbohydrates, proteins, and fat. Pantothenic acid is found widespread in foods but especially in egg yolk, offal, fish, whole-grains, legumes, mushrooms, avocados, broccoli, and royal jelly (from bees). |
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Structure | InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1 |
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Synonyms | Value | Source |
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Pantoate | ChEBI | (R)-Pantoic acid | HMDB | (R)-Pantoate | HMDB | Pantoic acid | ChEBI |
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Chemical Formula | C6H12O4 |
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Average Molecular Weight | 148.1571 |
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Monoisotopic Molecular Weight | 148.073558872 |
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IUPAC Name | (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid |
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Traditional Name | (R)-pantoic acid |
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CAS Registry Number | 1112-33-0 |
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SMILES | CC(C)(CO)[C@@H](O)C(O)=O |
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InChI Identifier | InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1 |
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InChI Key | OTOIIPJYVQJATP-BYPYZUCNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Hydroxy fatty acids |
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Alternative Parents | |
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Substituents | - Branched fatty acid
- Methyl-branched fatty acid
- Short-chain hydroxy acid
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxide
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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Pantoic acid,1TMS,isomer #1 | CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)O | 1365.0 | Semi standard non polar | 33892256 | Pantoic acid,1TMS,isomer #2 | CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)O | 1341.8 | Semi standard non polar | 33892256 | Pantoic acid,1TMS,isomer #3 | CC(C)(CO)[C@@H](O)C(=O)O[Si](C)(C)C | 1267.6 | Semi standard non polar | 33892256 | Pantoic acid,2TMS,isomer #1 | CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O | 1405.3 | Semi standard non polar | 33892256 | Pantoic acid,2TMS,isomer #2 | CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C | 1376.4 | Semi standard non polar | 33892256 | Pantoic acid,2TMS,isomer #3 | CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1338.8 | Semi standard non polar | 33892256 | Pantoic acid,3TMS,isomer #1 | CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1427.8 | Semi standard non polar | 33892256 | Pantoic acid,1TBDMS,isomer #1 | CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O | 1599.7 | Semi standard non polar | 33892256 | Pantoic acid,1TBDMS,isomer #2 | CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O | 1587.7 | Semi standard non polar | 33892256 | Pantoic acid,1TBDMS,isomer #3 | CC(C)(CO)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C | 1490.9 | Semi standard non polar | 33892256 | Pantoic acid,2TBDMS,isomer #1 | CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O | 1866.0 | Semi standard non polar | 33892256 | Pantoic acid,2TBDMS,isomer #2 | CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C | 1824.5 | Semi standard non polar | 33892256 | Pantoic acid,2TBDMS,isomer #3 | CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1815.8 | Semi standard non polar | 33892256 | Pantoic acid,3TBDMS,isomer #1 | CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2080.1 | 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 - Pantoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00e9-9300000000-1533cf69a587ccbc946b | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pantoic acid 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 - Pantoic acid 10V, Positive-QTOF | splash10-001i-1900000000-7d32d9fe2f4c45ee7840 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 20V, Positive-QTOF | splash10-0fk9-9500000000-27fa4de1f52b9b39c2c7 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 40V, Positive-QTOF | splash10-0abc-9100000000-4b387706b53ffaba5f68 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 10V, Negative-QTOF | splash10-0f6t-2900000000-ea603b384234b8b971d2 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 20V, Negative-QTOF | splash10-00di-9600000000-c12f5dc91e63440b6213 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 40V, Negative-QTOF | splash10-00di-9000000000-921e587537e7f7b8173d | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 10V, Negative-QTOF | splash10-0002-1900000000-d6c062a26d684557b37c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 20V, Negative-QTOF | splash10-00ba-9500000000-a1678e241f40c3991ed8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 40V, Negative-QTOF | splash10-05i3-9000000000-ff04a60d16aa9928a044 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 10V, Positive-QTOF | splash10-001r-4900000000-8f94035a9aca264573f0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 20V, Positive-QTOF | splash10-074i-9100000000-d5f8b375fb7c5c114d19 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoic acid 40V, Positive-QTOF | splash10-052f-9000000000-eff6aae246d496dfde6f | 2021-09-24 | 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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