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 17:53:32 UTC |
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Update Date | 2022-03-07 02:53:34 UTC |
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HMDB ID | HMDB0033064 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside |
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Description | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 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 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside. |
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Structure | C\C=C(/C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C11H20O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h3,7-15H,4-5H2,1-2H3/b6-3+ |
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Synonyms | Value | Source |
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(e)-2-Methyl-2-buten-1-ol O-b-D-glucopyranoside | Generator | (e)-2-Methyl-2-buten-1-ol O-β-D-glucopyranoside | Generator |
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Chemical Formula | C11H20O6 |
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Average Molecular Weight | 248.2729 |
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Monoisotopic Molecular Weight | 248.125988372 |
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IUPAC Name | 2-(hydroxymethyl)-6-{[(2E)-2-methylbut-2-en-1-yl]oxy}oxane-3,4,5-triol |
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Traditional Name | 2-(hydroxymethyl)-6-{[(2E)-2-methylbut-2-en-1-yl]oxy}oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/C)COC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C11H20O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h3,7-15H,4-5H2,1-2H3/b6-3+ |
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InChI Key | RQSHFEQQQBCYNX-ZZXKWVIFSA-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
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- 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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Not Available | 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 | 55 - 56 °C | 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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(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TMS,isomer #1 | C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O | 2104.5 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TMS,isomer #2 | C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O | 2067.7 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TMS,isomer #3 | C/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O | 2064.1 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TMS,isomer #4 | C/C=C(\C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C | 2077.8 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #1 | C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O | 2132.6 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #2 | C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O | 2126.0 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #3 | C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C | 2131.4 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #4 | C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2095.8 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #5 | C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2107.1 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #6 | C/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2105.7 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TMS,isomer #1 | C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2138.1 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TMS,isomer #2 | C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2167.3 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TMS,isomer #3 | C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2137.8 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TMS,isomer #4 | C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2130.5 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,4TMS,isomer #1 | C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2183.2 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TBDMS,isomer #1 | C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O | 2335.2 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TBDMS,isomer #2 | C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2304.8 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TBDMS,isomer #3 | C/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2299.9 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TBDMS,isomer #4 | C/C=C(\C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2316.4 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #1 | C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2564.1 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #2 | C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2548.4 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #3 | C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2561.1 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #4 | C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 2552.5 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #5 | C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 2559.1 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #6 | C/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 2558.1 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TBDMS,isomer #1 | C/C=C(\C)COC1OC(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 | 2804.1 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TBDMS,isomer #2 | C/C=C(\C)COC1OC(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 | 2822.4 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TBDMS,isomer #3 | C/C=C(\C)COC1OC(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 | 2797.0 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TBDMS,isomer #4 | C/C=C(\C)COC1OC(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 | 2788.8 | Semi standard non polar | 33892256 | (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,4TBDMS,isomer #1 | C/C=C(\C)COC1OC(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 | 3025.3 | 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 - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-07ji-8940000000-37632c1092e35d3e02a3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside GC-MS (4 TMS) - 70eV, Positive | splash10-00di-6111690000-0dc831524497eef87338 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 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 - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 10V, Positive-QTOF | splash10-014j-8190000000-5a1db7f4b80b1c778309 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 20V, Positive-QTOF | splash10-014i-9110000000-4edfc94e35499636006f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 40V, Positive-QTOF | splash10-014i-9100000000-c9863438975f52732cce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 10V, Negative-QTOF | splash10-0002-5490000000-990201f3dfdcdc2b1bc9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 20V, Negative-QTOF | splash10-0209-9830000000-73b49c6cbf7303149f1e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 40V, Negative-QTOF | splash10-0a4u-9100000000-31075e132a7a9810a50c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 10V, Positive-QTOF | splash10-00kb-4190000000-3cf44aeca1b7373ae2f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 20V, Positive-QTOF | splash10-014i-9100000000-2dd0555320e26c34c1f5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 40V, Positive-QTOF | splash10-014i-9000000000-4fa2c398a73f666d0c5f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 10V, Negative-QTOF | splash10-0002-0090000000-bd67a168274c20e77a29 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 20V, Negative-QTOF | splash10-0002-9480000000-4b644b621ecf6480dc9b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 40V, Negative-QTOF | splash10-0a4i-9100000000-d5ee9b3aa6d7380a544c | 2021-09-23 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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