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 19:05:04 UTC |
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Update Date | 2022-03-07 02:54:03 UTC |
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HMDB ID | HMDB0034280 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Egonol glucoside |
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Description | Egonol glucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Egonol glucoside has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make egonol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Egonol glucoside. |
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Structure | COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1 InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H28O10 |
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Average Molecular Weight | 488.4838 |
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Monoisotopic Molecular Weight | 488.168247116 |
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IUPAC Name | 2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | 77690-83-6 |
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SMILES | COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1 |
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InChI Identifier | InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3 |
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InChI Key | RAMYDZNQLYKTGB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Lignan glycoside
- Neolignan skeleton
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzodioxole
- Benzofuran
- Anisole
- Alkyl aryl ether
- Oxane
- Monosaccharide
- Benzenoid
- Fatty acyl
- Heteroaromatic compound
- Furan
- Secondary alcohol
- Polyol
- Ether
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | 169 - 170 °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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Egonol glucoside,1TMS,isomer #1 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4251.5 | Semi standard non polar | 33892256 | Egonol glucoside,1TMS,isomer #2 | COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4220.6 | Semi standard non polar | 33892256 | Egonol glucoside,1TMS,isomer #3 | COC1=CC(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4208.4 | Semi standard non polar | 33892256 | Egonol glucoside,1TMS,isomer #4 | COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4199.8 | Semi standard non polar | 33892256 | Egonol glucoside,2TMS,isomer #1 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4178.4 | Semi standard non polar | 33892256 | Egonol glucoside,2TMS,isomer #2 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4179.2 | Semi standard non polar | 33892256 | Egonol glucoside,2TMS,isomer #3 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4146.7 | Semi standard non polar | 33892256 | Egonol glucoside,2TMS,isomer #4 | COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4138.3 | Semi standard non polar | 33892256 | Egonol glucoside,2TMS,isomer #5 | COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4137.0 | Semi standard non polar | 33892256 | Egonol glucoside,2TMS,isomer #6 | COC1=CC(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4149.2 | Semi standard non polar | 33892256 | Egonol glucoside,3TMS,isomer #1 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4123.6 | Semi standard non polar | 33892256 | Egonol glucoside,3TMS,isomer #2 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4121.0 | Semi standard non polar | 33892256 | Egonol glucoside,3TMS,isomer #3 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4119.1 | Semi standard non polar | 33892256 | Egonol glucoside,3TMS,isomer #4 | COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4103.0 | Semi standard non polar | 33892256 | Egonol glucoside,4TMS,isomer #1 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4122.7 | Semi standard non polar | 33892256 | Egonol glucoside,1TBDMS,isomer #1 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4499.6 | Semi standard non polar | 33892256 | Egonol glucoside,1TBDMS,isomer #2 | COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4478.9 | Semi standard non polar | 33892256 | Egonol glucoside,1TBDMS,isomer #3 | COC1=CC(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4462.0 | Semi standard non polar | 33892256 | Egonol glucoside,1TBDMS,isomer #4 | COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4466.0 | Semi standard non polar | 33892256 | Egonol glucoside,2TBDMS,isomer #1 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4674.8 | Semi standard non polar | 33892256 | Egonol glucoside,2TBDMS,isomer #2 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4673.0 | Semi standard non polar | 33892256 | Egonol glucoside,2TBDMS,isomer #3 | COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4653.8 | Semi standard non polar | 33892256 | Egonol glucoside,2TBDMS,isomer #4 | COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4647.5 | Semi standard non polar | 33892256 | Egonol glucoside,2TBDMS,isomer #5 | COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4655.5 | Semi standard non polar | 33892256 | Egonol glucoside,2TBDMS,isomer #6 | COC1=CC(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4662.4 | Semi standard non polar | 33892256 | Egonol glucoside,3TBDMS,isomer #1 | COC1=CC(CCCOC2OC(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)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4808.5 | Semi standard non polar | 33892256 | Egonol glucoside,3TBDMS,isomer #2 | COC1=CC(CCCOC2OC(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)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4831.6 | Semi standard non polar | 33892256 | Egonol glucoside,3TBDMS,isomer #3 | COC1=CC(CCCOC2OC(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)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4807.5 | Semi standard non polar | 33892256 | Egonol glucoside,3TBDMS,isomer #4 | COC1=CC(CCCOC2OC(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)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 | 4791.6 | 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 - Egonol glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-9612600000-f7547389f008517ef6c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Egonol glucoside GC-MS (2 TMS) - 70eV, Positive | splash10-0aor-6385129000-35a0c091f04b0701ce17 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Egonol 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 - Egonol glucoside 10V, Positive-QTOF | splash10-059i-0103900000-da8c57b60026f35d6695 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 20V, Positive-QTOF | splash10-0a6r-1219200000-11f24a9e19bcbc44e09a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 40V, Positive-QTOF | splash10-0a4l-9446100000-94a6d6f8259bed739adc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 10V, Negative-QTOF | splash10-000i-2303900000-0e014c357428db1b0a96 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 20V, Negative-QTOF | splash10-03fr-4903300000-38f73a438b88535b430a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 40V, Negative-QTOF | splash10-0a4l-9202000000-bf1042586eb8905dea75 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 10V, Positive-QTOF | splash10-004r-0109500000-a81c315fd85fd5e800e9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 20V, Positive-QTOF | splash10-0a6r-0349400000-c009b8cf4f1b92831c6e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 40V, Positive-QTOF | splash10-0a4i-1079100000-c231b19e4579e693b41f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 10V, Negative-QTOF | splash10-000i-0001900000-4ee32f1e40be46b8a917 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 20V, Negative-QTOF | splash10-0550-6207900000-c3fc13833df727c51e30 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Egonol glucoside 40V, Negative-QTOF | splash10-0a70-9468700000-f664e6e9aa5e5f2155a7 | 2021-09-24 | Wishart Lab | View Spectrum |
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