Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:56:29 UTC |
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Update Date | 2022-03-07 02:56:57 UTC |
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HMDB ID | HMDB0041269 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pantoyllactone glucoside |
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Description | Pantoyllactone glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Pantoyllactone glucoside. |
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Structure | CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C12H20O8 |
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Average Molecular Weight | 292.2824 |
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Monoisotopic Molecular Weight | 292.115817616 |
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IUPAC Name | 4,4-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one |
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Traditional Name | 4,4-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3 |
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InChI Key | BFCZPWYLRHFBNO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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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 acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Glycosyl compound
- O-glycosyl compound
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organooxygen 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 | |
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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 | 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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Pantoyllactone glucoside,1TMS,isomer #1 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O | 2398.5 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,1TMS,isomer #2 | CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O | 2391.4 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,1TMS,isomer #3 | CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O | 2395.9 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,1TMS,isomer #4 | CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C | 2384.1 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TMS,isomer #1 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O | 2413.9 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TMS,isomer #2 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O | 2426.4 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TMS,isomer #3 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C | 2398.7 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TMS,isomer #4 | CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2408.6 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TMS,isomer #5 | CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2397.6 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TMS,isomer #6 | CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2410.3 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,3TMS,isomer #1 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2407.3 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,3TMS,isomer #2 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2406.2 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,3TMS,isomer #3 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2398.4 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,3TMS,isomer #4 | CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2393.7 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,4TMS,isomer #1 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2355.3 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,1TBDMS,isomer #1 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O | 2632.7 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,1TBDMS,isomer #2 | CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2634.8 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,1TBDMS,isomer #3 | CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2648.1 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,1TBDMS,isomer #4 | CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2627.6 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TBDMS,isomer #1 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2852.2 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TBDMS,isomer #2 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2881.4 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TBDMS,isomer #3 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2845.7 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TBDMS,isomer #4 | CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 2866.3 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TBDMS,isomer #5 | CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 2863.8 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,2TBDMS,isomer #6 | CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 2873.7 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,3TBDMS,isomer #1 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 3079.4 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,3TBDMS,isomer #2 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 3072.7 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,3TBDMS,isomer #3 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3065.2 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,3TBDMS,isomer #4 | CC1(C)COC(=O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3054.6 | Semi standard non polar | 33892256 | Pantoyllactone glucoside,4TBDMS,isomer #1 | CC1(C)COC(=O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3216.2 | 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 - Pantoyllactone glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kmi-9460000000-9cb2c56eb3fb2b7b7c8d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pantoyllactone glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-00di-3011490000-ad97bbbc6f8f1bf242aa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pantoyllactone glucoside GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pantoyllactone glucoside 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 - Pantoyllactone glucoside 10V, Positive-QTOF | splash10-001l-2970000000-6d67773a383bb4479a30 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 20V, Positive-QTOF | splash10-001i-2900000000-6d72aba19dd215040c9a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 40V, Positive-QTOF | splash10-0a4i-9400000000-9a428275f97ea237a498 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 10V, Negative-QTOF | splash10-002f-0590000000-dd026c4adcdbeaaab8a8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 20V, Negative-QTOF | splash10-004i-5920000000-9f9d2b499e7750a7120f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 40V, Negative-QTOF | splash10-002b-9400000000-f20d221dfac8ac807577 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 10V, Positive-QTOF | splash10-0006-0290000000-bc259c3b6d05be63019d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 20V, Positive-QTOF | splash10-01oy-4890000000-0dd995bea6f3ef26a58d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 40V, Positive-QTOF | splash10-0a4j-9500000000-46287c3b458408c09888 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 10V, Negative-QTOF | splash10-0006-0090000000-eede7104eecd144e38cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 20V, Negative-QTOF | splash10-01tc-3590000000-8f14b2aa182746d3114e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pantoyllactone glucoside 40V, Negative-QTOF | splash10-0a4i-9310000000-b082a2049db478360c52 | 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 |
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