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 23:33:57 UTC |
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Update Date | 2022-03-07 02:55:42 UTC |
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HMDB ID | HMDB0038282 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Acetyl-2-prenylphenol glucoside |
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Description | 4-Acetyl-2-prenylphenol glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-Acetyl-2-prenylphenol glucoside has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), herbal tea, green tea, herbs and spices, and black tea. This could make 4-acetyl-2-prenylphenol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Acetyl-2-prenylphenol glucoside. |
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Structure | CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H26O7 |
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Average Molecular Weight | 366.4055 |
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Monoisotopic Molecular Weight | 366.167853186 |
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IUPAC Name | 1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethan-1-one |
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Traditional Name | 1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O |
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InChI Identifier | InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3 |
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InChI Key | GVWZZKUSNVNWGC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Alkyl-phenylketone
- Hexose monosaccharide
- O-glycosyl compound
- Acetophenone
- Phenylketone
- Phenoxy compound
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Benzoyl
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Secondary alcohol
- Ketone
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxide
- 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 | 160 °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-Acetyl-2-prenylphenol glucoside,1TMS,isomer #1 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(CC=C(C)C)=C1 | 3023.5 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,1TMS,isomer #2 | CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(CC=C(C)C)=C1 | 2995.8 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,1TMS,isomer #3 | CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(CC=C(C)C)=C1 | 2989.3 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,1TMS,isomer #4 | CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(CC=C(C)C)=C1 | 2999.3 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #1 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(CC=C(C)C)=C1 | 2961.4 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #2 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(CC=C(C)C)=C1 | 2958.6 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #3 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(CC=C(C)C)=C1 | 2958.1 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #4 | CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CC=C(C)C)=C1 | 2930.8 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #5 | CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CC=C(C)C)=C1 | 2936.0 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #6 | CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CC=C(C)C)=C1 | 2946.5 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,3TMS,isomer #1 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CC=C(C)C)=C1 | 2936.3 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,3TMS,isomer #2 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CC=C(C)C)=C1 | 2967.2 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,3TMS,isomer #3 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CC=C(C)C)=C1 | 2938.3 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,3TMS,isomer #4 | CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CC=C(C)C)=C1 | 2926.0 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,4TMS,isomer #1 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CC=C(C)C)=C1 | 2967.8 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,1TBDMS,isomer #1 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(CC=C(C)C)=C1 | 3261.1 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,1TBDMS,isomer #2 | CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CC=C(C)C)=C1 | 3275.8 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,1TBDMS,isomer #3 | CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CC=C(C)C)=C1 | 3255.6 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,1TBDMS,isomer #4 | CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1 | 3275.3 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #1 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CC=C(C)C)=C1 | 3446.2 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #2 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CC=C(C)C)=C1 | 3432.8 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #3 | CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1 | 3439.4 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #4 | CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(CC=C(C)C)=C1 | 3434.1 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #5 | CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1 | 3449.0 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #6 | CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1 | 3457.2 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,3TBDMS,isomer #1 | CC(=O)C1=CC=C(OC2OC(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(CC=C(C)C)=C1 | 3646.0 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,3TBDMS,isomer #2 | CC(=O)C1=CC=C(OC2OC(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(CC=C(C)C)=C1 | 3683.4 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,3TBDMS,isomer #3 | CC(=O)C1=CC=C(OC2OC(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(CC=C(C)C)=C1 | 3643.8 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,3TBDMS,isomer #4 | CC(=O)C1=CC=C(OC2OC(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(CC=C(C)C)=C1 | 3638.6 | Semi standard non polar | 33892256 | 4-Acetyl-2-prenylphenol glucoside,4TBDMS,isomer #1 | CC(=O)C1=CC=C(OC2OC(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(CC=C(C)C)=C1 | 3869.5 | 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-Acetyl-2-prenylphenol glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-0abj-9347000000-41263e80430cfd20f2db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Acetyl-2-prenylphenol glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-0f7c-1121129000-50ffd2da7d5dcf7fa203 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Acetyl-2-prenylphenol 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-Acetyl-2-prenylphenol glucoside 10V, Positive-QTOF | splash10-0aos-0569000000-b8b4ce7248d38574a8b7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 20V, Positive-QTOF | splash10-0a4i-2971000000-b26dac2c8d1a4196f58e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 40V, Positive-QTOF | splash10-05n1-4920000000-44aa45bcb39303be0108 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 10V, Negative-QTOF | splash10-0gb9-1359000000-2e92f6115ed3a820bf17 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 20V, Negative-QTOF | splash10-0udi-1492000000-b13de36406cced6603c5 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 40V, Negative-QTOF | splash10-0udr-4960000000-421a2504d4a43331a283 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 10V, Negative-QTOF | splash10-0gb9-0159000000-73ca2d79da1e4c31b116 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 20V, Negative-QTOF | splash10-014i-2259000000-89214089bdaa214397a8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 40V, Negative-QTOF | splash10-0pbi-5941000000-d5b8b8eef8da6c95d565 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 10V, Positive-QTOF | splash10-014i-0319000000-2461dce0e044d9f77916 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 20V, Positive-QTOF | splash10-00kb-0938000000-c9e58c5b2a0a5bf7ff03 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 40V, Positive-QTOF | splash10-05mk-2390000000-d34f6f9663b6c4ba71e3 | 2021-09-22 | Wishart Lab | View Spectrum |
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