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 17:52:56 UTC |
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Update Date | 2022-03-07 02:53:32 UTC |
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HMDB ID | HMDB0032958 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-3-Octanol glucoside |
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Description | (S)-3-Octanol 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 (S)-3-Octanol glucoside. |
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Structure | CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O InChI=1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C14H28O6 |
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Average Molecular Weight | 292.3685 |
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Monoisotopic Molecular Weight | 292.188588628 |
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IUPAC Name | 2-(hydroxymethyl)-6-(octan-3-yloxy)oxane-3,4,5-triol |
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Traditional Name | 2-(hydroxymethyl)-6-(octan-3-yloxy)oxane-3,4,5-triol |
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CAS Registry Number | 129742-31-0 |
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SMILES | CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3 |
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InChI Key | UZTJHMFXKSHSMS-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
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organooxygen compound
- Primary alcohol
- 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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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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(S)-3-Octanol glucoside,1TMS,isomer #1 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O | 2263.4 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,1TMS,isomer #2 | CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O | 2244.8 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,1TMS,isomer #3 | CCCCCC(CC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O | 2225.6 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,1TMS,isomer #4 | CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C | 2238.1 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TMS,isomer #1 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O | 2251.1 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TMS,isomer #2 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O | 2247.4 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TMS,isomer #3 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C | 2250.3 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TMS,isomer #4 | CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2232.4 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TMS,isomer #5 | CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2245.9 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TMS,isomer #6 | CCCCCC(CC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2233.5 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,3TMS,isomer #1 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2243.8 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,3TMS,isomer #2 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2241.6 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,3TMS,isomer #3 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2229.7 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,3TMS,isomer #4 | CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2231.8 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,4TMS,isomer #1 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2248.3 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,1TBDMS,isomer #1 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O | 2510.9 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,1TBDMS,isomer #2 | CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2494.8 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,1TBDMS,isomer #3 | CCCCCC(CC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2474.7 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,1TBDMS,isomer #4 | CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2494.5 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TBDMS,isomer #1 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2740.4 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TBDMS,isomer #2 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2714.7 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TBDMS,isomer #3 | CCCCCC(CC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2737.0 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TBDMS,isomer #4 | CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 2717.8 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TBDMS,isomer #5 | CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 2738.1 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,2TBDMS,isomer #6 | CCCCCC(CC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 2728.5 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,3TBDMS,isomer #1 | CCCCCC(CC)OC1OC(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 | 2945.5 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,3TBDMS,isomer #2 | CCCCCC(CC)OC1OC(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 | 2961.8 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,3TBDMS,isomer #3 | CCCCCC(CC)OC1OC(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 | 2940.1 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,3TBDMS,isomer #4 | CCCCCC(CC)OC1OC(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 | 2947.7 | Semi standard non polar | 33892256 | (S)-3-Octanol glucoside,4TBDMS,isomer #1 | CCCCCC(CC)OC1OC(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 | 3163.7 | 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 - (S)-3-Octanol glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-0229-5590000000-43e3902f7ec8618fa03a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-3-Octanol glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-014i-2100390000-a9029ddb8519a5d900b0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-3-Octanol 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 - (S)-3-Octanol glucoside 10V, Positive-QTOF | splash10-01qc-0950000000-f94bcc19f9e491f27452 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 20V, Positive-QTOF | splash10-01q9-2900000000-3900a030ea4a4ab4a4f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 40V, Positive-QTOF | splash10-03l3-9700000000-0581d94e2cb5b14fdcca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 10V, Negative-QTOF | splash10-002f-1970000000-14a15780d3ec4d3d9cd6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 20V, Negative-QTOF | splash10-004i-1910000000-af2eece296669cc239f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 40V, Negative-QTOF | splash10-056r-9700000000-34cecf3e7952427d3b9f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 10V, Positive-QTOF | splash10-0006-2390000000-c9d29d18a81bf657511f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 20V, Positive-QTOF | splash10-059x-9400000000-8764088788e488af57d3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 40V, Positive-QTOF | splash10-0a4l-6900000000-476bf97cbeb508c03339 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 10V, Negative-QTOF | splash10-0006-0290000000-70ea3447c38b4dd9d627 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 20V, Negative-QTOF | splash10-004r-4970000000-f0a301eab3bfd1c54f55 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 40V, Negative-QTOF | splash10-0aba-9400000000-b0c7716d48977da05476 | 2021-09-25 | 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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