Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:44:34 UTC |
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Update Date | 2023-02-21 17:21:04 UTC |
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HMDB ID | HMDB0031639 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glycerol 1-propanoate |
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Description | Glycerol 1-propanoate, also known as 1-monopropionin, 8CI or alpha-monopropionin, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Based on a literature review a small amount of articles have been published on Glycerol 1-propanoate. |
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Structure | InChI=1S/C6H12O4/c1-2-6(9)10-4-5(8)3-7/h5,7-8H,2-4H2,1H3 |
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Synonyms | Value | Source |
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Glycerol 1-propanoic acid | Generator | 1,2,3-Propanetriol 1-propanoate | HMDB | 1-Monopropionin, 8ci | HMDB | 2,3-Dihydroxypropyl propionate | HMDB | alpha-Monopropionin | HMDB | Glycerol propionate | HMDB | Propionin | HMDB | 2,3-Dihydroxypropyl propanoic acid | HMDB |
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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 | 2,3-dihydroxypropyl propanoate |
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Traditional Name | 2,3-dihydroxypropyl propanoate |
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CAS Registry Number | 624-47-5 |
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SMILES | CCC(=O)OCC(O)CO |
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InChI Identifier | InChI=1S/C6H12O4/c1-2-6(9)10-4-5(8)3-7/h5,7-8H,2-4H2,1H3 |
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InChI Key | AALUCPRYHRPMAG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Monoradylglycerols |
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Direct Parent | 1-monoacylglycerols |
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Alternative Parents | |
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Substituents | - 1-acyl-sn-glycerol
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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Role | |
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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 | 338000 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Glycerol 1-propanoate,1TMS,isomer #1 | CCC(=O)OCC(CO)O[Si](C)(C)C | 1299.2 | Semi standard non polar | 33892256 | Glycerol 1-propanoate,1TMS,isomer #2 | CCC(=O)OCC(O)CO[Si](C)(C)C | 1305.7 | Semi standard non polar | 33892256 | Glycerol 1-propanoate,2TMS,isomer #1 | CCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C | 1405.9 | Semi standard non polar | 33892256 | Glycerol 1-propanoate,1TBDMS,isomer #1 | CCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C | 1524.6 | Semi standard non polar | 33892256 | Glycerol 1-propanoate,1TBDMS,isomer #2 | CCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C | 1520.8 | Semi standard non polar | 33892256 | Glycerol 1-propanoate,2TBDMS,isomer #1 | CCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1820.2 | 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 - Glycerol 1-propanoate GC-MS (2 TMS) - 70eV, Positive | splash10-0zi0-9350000000-d193ac64c30b3b106171 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glycerol 1-propanoate 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 - Glycerol 1-propanoate 10V, Positive-QTOF | splash10-014i-0900000000-845a589663bbb72bd84c | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 20V, Positive-QTOF | splash10-014i-0900000000-845a589663bbb72bd84c | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 40V, Positive-QTOF | splash10-0bf2-6900000000-879526c32a0bd607d9b5 | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 10V, Positive-QTOF | splash10-0a4i-0900000000-bf056cf4418748f16d82 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 20V, Positive-QTOF | splash10-0a4i-0900000000-bf056cf4418748f16d82 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 40V, Positive-QTOF | splash10-052b-9500000000-5965a3f5bc3f146fa8c8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 10V, Positive-QTOF | splash10-014i-0900000000-45ba995f256a75d34191 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 20V, Positive-QTOF | splash10-014i-0900000000-45ba995f256a75d34191 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 40V, Positive-QTOF | splash10-0a8a-8900000000-5f922bbc7f977f4ad488 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 10V, Negative-QTOF | splash10-00di-9000000000-761b7051285444290164 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 20V, Negative-QTOF | splash10-00di-9000000000-7227039407e54524dbae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 40V, Negative-QTOF | splash10-05fr-9000000000-057f0416301c16cceeae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 10V, Positive-QTOF | splash10-06vi-9500000000-401301f0bf7b64b07220 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 20V, Positive-QTOF | splash10-0a6r-9000000000-3cb028c1cd12aee80bde | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate 40V, Positive-QTOF | splash10-0a4i-9000000000-a7b1187934e89b86bf89 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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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