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 03:05:11 UTC |
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Update Date | 2022-03-07 02:57:00 UTC |
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HMDB ID | HMDB0041405 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Methoxybenzyl glucoside |
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Description | 4-Methoxybenzyl glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-Methoxybenzyl glucoside has been detected, but not quantified in, fruits and herbs and spices. This could make 4-methoxybenzyl glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxybenzyl glucoside. |
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Structure | COC1=CC=C(COC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C14H20O7/c1-19-9-4-2-8(3-5-9)7-20-14-13(18)12(17)11(16)10(6-15)21-14/h2-5,10-18H,6-7H2,1H3 |
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Synonyms | Value | Source |
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P-Anisyl glucoside | HMDB |
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Chemical Formula | C14H20O7 |
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Average Molecular Weight | 300.3044 |
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Monoisotopic Molecular Weight | 300.120902994 |
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IUPAC Name | 2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol |
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Traditional Name | 2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol |
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CAS Registry Number | 81381-72-8 |
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SMILES | COC1=CC=C(COC2OC(CO)C(O)C(O)C2O)C=C1 |
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InChI Identifier | InChI=1S/C14H20O7/c1-19-9-4-2-8(3-5-9)7-20-14-13(18)12(17)11(16)10(6-15)21-14/h2-5,10-18H,6-7H2,1H3 |
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InChI Key | GRBSGJQPRONUPW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - O-glycosyl compound
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Benzenoid
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Acetal
- Oxacycle
- Polyol
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 | Not Available |
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Role | |
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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 | 137 - 138 °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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4-Methoxybenzyl glucoside,1TMS,isomer #1 | COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1 | 2683.1 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,1TMS,isomer #2 | COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1 | 2656.8 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,1TMS,isomer #3 | COC1=CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1 | 2646.6 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,1TMS,isomer #4 | COC1=CC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1 | 2657.4 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TMS,isomer #1 | COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1 | 2644.3 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TMS,isomer #2 | COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1 | 2642.9 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TMS,isomer #3 | COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1 | 2633.1 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TMS,isomer #4 | COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1 | 2602.2 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TMS,isomer #5 | COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1 | 2613.1 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TMS,isomer #6 | COC1=CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1 | 2621.1 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,3TMS,isomer #1 | COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1 | 2597.0 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,3TMS,isomer #2 | COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1 | 2632.4 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,3TMS,isomer #3 | COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1 | 2597.0 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,3TMS,isomer #4 | COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1 | 2578.1 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,4TMS,isomer #1 | COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1 | 2604.1 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,1TBDMS,isomer #1 | COC1=CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1 | 2925.5 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,1TBDMS,isomer #2 | COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1 | 2909.9 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,1TBDMS,isomer #3 | COC1=CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1 | 2890.9 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,1TBDMS,isomer #4 | COC1=CC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1 | 2902.1 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TBDMS,isomer #1 | COC1=CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1 | 3109.3 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TBDMS,isomer #2 | COC1=CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1 | 3086.6 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TBDMS,isomer #3 | COC1=CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1 | 3100.3 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TBDMS,isomer #4 | COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1 | 3091.4 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TBDMS,isomer #5 | COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1 | 3102.1 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,2TBDMS,isomer #6 | COC1=CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1 | 3101.3 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,3TBDMS,isomer #1 | COC1=CC=C(COC2OC(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)C2O)C=C1 | 3294.9 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,3TBDMS,isomer #2 | COC1=CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1 | 3334.9 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,3TBDMS,isomer #3 | COC1=CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1 | 3293.3 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,3TBDMS,isomer #4 | COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1 | 3282.2 | Semi standard non polar | 33892256 | 4-Methoxybenzyl glucoside,4TBDMS,isomer #1 | COC1=CC=C(COC2OC(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)C2O[Si](C)(C)C(C)(C)C)C=C1 | 3500.9 | 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 - 4-Methoxybenzyl glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-05gr-9670000000-47b54939489993f14a12 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxybenzyl glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-00di-2211390000-7fba81f7f8eec6d43a47 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxybenzyl glucoside GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxybenzyl 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 - 4-Methoxybenzyl glucoside 10V, Positive-QTOF | splash10-0fk9-0945000000-74fa883aa56a458ce8c0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 20V, Positive-QTOF | splash10-00di-0900000000-f209d61e7280d625e42e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 40V, Positive-QTOF | splash10-00di-7900000000-e6141f9ab3ed4515d4ec | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 10V, Negative-QTOF | splash10-0002-0590000000-c04e71e3fbff914c0277 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 20V, Negative-QTOF | splash10-03nj-4940000000-9a56e9b8852e5d6aa04e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 40V, Negative-QTOF | splash10-0abc-9700000000-bd7b85ec35ef477b2f0a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 10V, Negative-QTOF | splash10-01ot-1960000000-7908a3397e10ecb434e7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 20V, Negative-QTOF | splash10-05fr-5900000000-a725ca1a47fdc9b7d63a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 40V, Negative-QTOF | splash10-05fr-5900000000-7593ecbda0aaf44e3bb5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 10V, Positive-QTOF | splash10-0fk9-0905000000-4d729d3ea76858122c70 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 20V, Positive-QTOF | splash10-00di-2900000000-6231da4ba61c2501569c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl glucoside 40V, Positive-QTOF | splash10-00di-6900000000-c806f2112aecde5987e4 | 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) | 2021-09-24 | 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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