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 22:44:17 UTC |
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Update Date | 2022-03-07 02:55:21 UTC |
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HMDB ID | HMDB0037486 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isosakuranetin 7-xyloside |
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Description | Isosakuranetin 7-xyloside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isosakuranetin 7-xyloside has been detected, but not quantified in, fruits. This could make isosakuranetin 7-xyloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isosakuranetin 7-xyloside. |
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Structure | COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1 InChI=1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3 |
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Synonyms | Value | Source |
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Isosakuranetin 7-O-xyloside | HMDB |
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Chemical Formula | C21H22O9 |
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Average Molecular Weight | 418.394 |
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Monoisotopic Molecular Weight | 418.126382302 |
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IUPAC Name | 5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | 83728-89-6 |
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SMILES | COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1 |
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InChI Identifier | InChI=1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3 |
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InChI Key | CNNUKFIXGVQJSF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glycoside
- 4p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavanone
- 5-hydroxyflavonoid
- Flavan
- Phenolic glycoside
- Chromone
- O-glycosyl compound
- Glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Methoxybenzene
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Monosaccharide
- Vinylogous acid
- Secondary alcohol
- Ketone
- Polyol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | 140 - 142 °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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Isosakuranetin 7-xyloside,1TMS,isomer #1 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1 | 3896.7 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,1TMS,isomer #2 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1 | 3839.9 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,1TMS,isomer #3 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1 | 3860.7 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,1TMS,isomer #4 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1 | 3830.7 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TMS,isomer #1 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1 | 3784.5 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TMS,isomer #2 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1 | 3793.7 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TMS,isomer #3 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1 | 3769.4 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TMS,isomer #4 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1 | 3752.0 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TMS,isomer #5 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1 | 3757.4 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TMS,isomer #6 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1 | 3752.3 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,3TMS,isomer #1 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1 | 3700.1 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,3TMS,isomer #2 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1 | 3704.0 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,3TMS,isomer #3 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1 | 3699.0 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,3TMS,isomer #4 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1 | 3693.7 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,4TMS,isomer #1 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1 | 3661.1 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,1TBDMS,isomer #1 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 4152.8 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,1TBDMS,isomer #2 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1 | 4122.6 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,1TBDMS,isomer #3 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1 | 4128.5 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,1TBDMS,isomer #4 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1 | 4116.0 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TBDMS,isomer #1 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 4311.1 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TBDMS,isomer #2 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 4309.1 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TBDMS,isomer #3 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 4302.6 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TBDMS,isomer #4 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1 | 4292.2 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TBDMS,isomer #5 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1 | 4298.1 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,2TBDMS,isomer #6 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1 | 4298.0 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,3TBDMS,isomer #1 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 4432.0 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,3TBDMS,isomer #2 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 4452.5 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,3TBDMS,isomer #3 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 4436.3 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,3TBDMS,isomer #4 | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1 | 4452.0 | Semi standard non polar | 33892256 | Isosakuranetin 7-xyloside,4TBDMS,isomer #1 | COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 4574.1 | 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 - Isosakuranetin 7-xyloside GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pdr-6119300000-3214401a2a70a8dcd11c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isosakuranetin 7-xyloside GC-MS (3 TMS) - 70eV, Positive | splash10-00xr-3152039000-cf1ca605d48369af1248 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isosakuranetin 7-xyloside 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 - Isosakuranetin 7-xyloside 10V, Positive-QTOF | splash10-0gbi-0190500000-8011903abc1ee19de19a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 20V, Positive-QTOF | splash10-00kr-0390000000-5e0366e20b74d1efed2c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 40V, Positive-QTOF | splash10-0fy9-1960000000-6096a12b4864e8672079 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 10V, Negative-QTOF | splash10-014r-3293800000-93bacfa8a20be597afb4 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 20V, Negative-QTOF | splash10-00kr-1191000000-fcd12228701e474c0773 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 40V, Negative-QTOF | splash10-014l-3390000000-6aaef89a26d133fd5a77 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 10V, Negative-QTOF | splash10-014i-0000900000-32386c96f04ff8fe5fa8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 20V, Negative-QTOF | splash10-014i-0030900000-0dcf40ec21d5dc9d2906 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 40V, Negative-QTOF | splash10-014j-4290000000-4d79c12da774d1b6c10e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 10V, Positive-QTOF | splash10-014i-0022900000-998cd3dd4b937895b9af | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 20V, Positive-QTOF | splash10-0670-0048900000-d9c9d74bbd455f5a4dd8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosakuranetin 7-xyloside 40V, Positive-QTOF | splash10-000i-0091000000-482fcca47d36819ac51c | 2021-09-23 | Wishart Lab | View Spectrum |
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