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 17:52:17 UTC |
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Update Date | 2022-03-07 02:53:29 UTC |
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HMDB ID | HMDB0032853 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside |
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Description | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. 3-(1,1-Dimethylallyl)scopoletin 7-glucoside has been detected, but not quantified in, herbs and spices. This could make 3-(1,1-dimethylallyl)scopoletin 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(1,1-Dimethylallyl)scopoletin 7-glucoside. |
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Structure | COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H26O9 |
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Average Molecular Weight | 422.4257 |
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Monoisotopic Molecular Weight | 422.15768243 |
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IUPAC Name | 6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one |
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Traditional Name | 6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one |
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CAS Registry Number | 208333-72-6 |
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SMILES | COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3 |
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InChI Key | USJIZVPRNYRDEY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Coumarin glycosides |
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Direct Parent | Coumarin glycosides |
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Alternative Parents | |
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Substituents | - Coumarin-7-o-glycoside
- Coumarin o-glycoside
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Monosaccharide
- Oxane
- Pyran
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Acetal
- Organoheterocyclic compound
- Ether
- Oxacycle
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- Organic oxide
- 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 | 112 - 114 °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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3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TMS,isomer #1 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2OC1=O | 3404.1 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TMS,isomer #2 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2OC1=O | 3412.6 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TMS,isomer #3 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2OC1=O | 3407.3 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TMS,isomer #4 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2OC1=O | 3411.6 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #1 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2OC1=O | 3331.8 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #2 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2OC1=O | 3321.6 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #3 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2OC1=O | 3328.8 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #4 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2OC1=O | 3320.0 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #5 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2OC1=O | 3327.2 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TMS,isomer #6 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1=O | 3332.6 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TMS,isomer #1 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2OC1=O | 3308.2 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TMS,isomer #2 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2OC1=O | 3338.9 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TMS,isomer #3 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1=O | 3302.0 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TMS,isomer #4 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1=O | 3298.8 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,4TMS,isomer #1 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2OC1=O | 3352.0 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TBDMS,isomer #1 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2OC1=O | 3673.5 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TBDMS,isomer #2 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2OC1=O | 3683.6 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TBDMS,isomer #3 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2OC1=O | 3675.7 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,1TBDMS,isomer #4 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O | 3683.5 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #1 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2OC1=O | 3836.3 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #2 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2OC1=O | 3828.2 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #3 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O | 3829.4 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #4 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2OC1=O | 3823.0 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #5 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O | 3835.3 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,2TBDMS,isomer #6 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O | 3846.0 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TBDMS,isomer #1 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(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)C3O)C=C2OC1=O | 3995.6 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TBDMS,isomer #2 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O | 4041.3 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TBDMS,isomer #3 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O | 3995.7 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,3TBDMS,isomer #4 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O | 3992.7 | Semi standard non polar | 33892256 | 3-(1,1-Dimethylallyl)scopoletin 7-glucoside,4TBDMS,isomer #1 | C=CC(C)(C)C1=CC2=CC(OC)=C(OC3OC(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)C3O[Si](C)(C)C(C)(C)C)C=C2OC1=O | 4217.4 | 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 - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9216400000-b35c0d4ddb83c42be535 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside GC-MS (3 TMS) - 70eV, Positive | splash10-00di-2263139000-5ff6b9c1994eee568caf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-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 - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 10V, Positive-QTOF | splash10-03k9-1090600000-9763bb9d1b3abbf6633b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 20V, Positive-QTOF | splash10-03xr-2090000000-1c31f13667805e6f7d5e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 40V, Positive-QTOF | splash10-0297-3290000000-d49fc0d3d68d6a061ff2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 10V, Negative-QTOF | splash10-05fr-2362900000-eb320cded18f156f4017 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 20V, Negative-QTOF | splash10-0a4l-1291100000-72d71a2e05e265f0655e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 40V, Negative-QTOF | splash10-05mo-2190000000-d5ae73ab358612467f6d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 10V, Negative-QTOF | splash10-00di-0001900000-6af111d59838d81abf5e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 20V, Negative-QTOF | splash10-006x-3079400000-2d28b2704e3066e97ad4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 40V, Negative-QTOF | splash10-0006-2391000000-9b45359d7b4737f49193 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 10V, Positive-QTOF | splash10-00di-0051900000-b86ee751c0a4b25f6bce | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 20V, Positive-QTOF | splash10-01pt-0493200000-289eacb8dea73bdfbc67 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 40V, Positive-QTOF | splash10-0aor-9256000000-f31963e9625ed3104325 | 2021-09-23 | Wishart Lab | View Spectrum |
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