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 01:40:13 UTC |
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Update Date | 2022-03-07 02:56:28 UTC |
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HMDB ID | HMDB0040129 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside |
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Description | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside has been detected, but not quantified in, pulses. This could make 5,7-dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside. |
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Structure | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O)=C2C1=O InChI=1S/C23H24O10/c1-10-17(24)20(27)21(28)23(32-10)33-15-8-14-16(19(26)22(15)30-3)18(25)12(9-31-14)11-6-4-5-7-13(11)29-2/h4-10,17,20-21,23-24,26-28H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H24O10 |
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Average Molecular Weight | 460.4307 |
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Monoisotopic Molecular Weight | 460.136946988 |
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IUPAC Name | 5-hydroxy-6-methoxy-3-(2-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one |
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Traditional Name | 5-hydroxy-6-methoxy-3-(2-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one |
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CAS Registry Number | 275816-77-8 |
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SMILES | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O)=C2C1=O |
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InChI Identifier | InChI=1S/C23H24O10/c1-10-17(24)20(27)21(28)23(32-10)33-15-8-14-16(19(26)22(15)30-3)18(25)12(9-31-14)11-6-4-5-7-13(11)29-2/h4-10,17,20-21,23-24,26-28H,1-3H3 |
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InChI Key | WNIHYNZJOPCHOA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavonoid O-glycosides |
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Direct Parent | Isoflavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Isoflavonoid o-glycoside
- Isoflavonoid-7-o-glycoside
- Hydroxyisoflavonoid
- Isoflavone
- Phenolic glycoside
- Hexose monosaccharide
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Anisole
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Oxane
- Monosaccharide
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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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5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TMS,isomer #1 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)=C(OC)C(O)=C2C1=O | 3748.5 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TMS,isomer #2 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)=C(OC)C(O)=C2C1=O | 3729.0 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TMS,isomer #3 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)=C(OC)C(O)=C2C1=O | 3728.4 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TMS,isomer #4 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O[Si](C)(C)C)=C2C1=O | 3827.4 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #1 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(OC)C(O)=C2C1=O | 3608.0 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #2 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(OC)C(O)=C2C1=O | 3632.7 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #3 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)=C(OC)C(O[Si](C)(C)C)=C2C1=O | 3661.2 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #4 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(OC)C(O)=C2C1=O | 3621.1 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #5 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)=C(OC)C(O[Si](C)(C)C)=C2C1=O | 3618.2 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #6 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2C1=O | 3644.9 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TMS,isomer #1 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(OC)C(O)=C2C1=O | 3555.0 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TMS,isomer #2 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(OC)C(O[Si](C)(C)C)=C2C1=O | 3542.7 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TMS,isomer #3 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2C1=O | 3572.6 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TMS,isomer #4 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2C1=O | 3543.0 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,4TMS,isomer #1 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2C1=O | 3535.2 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TBDMS,isomer #1 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(OC)C(O)=C2C1=O | 3991.1 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TBDMS,isomer #2 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(OC)C(O)=C2C1=O | 3962.8 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TBDMS,isomer #3 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C2C1=O | 3980.0 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TBDMS,isomer #4 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4038.2 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #1 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(OC)C(O)=C2C1=O | 4040.6 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #2 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C2C1=O | 4066.8 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #3 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4071.2 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #4 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C2C1=O | 4059.7 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #5 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4040.5 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #6 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4044.8 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TBDMS,isomer #1 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(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(OC)C(O)=C2C1=O | 4152.5 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TBDMS,isomer #2 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4140.7 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TBDMS,isomer #3 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4145.2 | Semi standard non polar | 33892256 | 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TBDMS,isomer #4 | COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4141.4 | 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 - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9103400000-1ec0b948641945f4ea80 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside GC-MS (3 TMS) - 70eV, Positive | splash10-03di-3113019000-aa1c58635e3d84a40035 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 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 - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 10V, Positive-QTOF | splash10-02ta-0168900000-1f9ba83061a05128b190 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 20V, Positive-QTOF | splash10-014j-0498000000-d5dfffc18124d2478ee0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 40V, Positive-QTOF | splash10-05mk-1291000000-dd22961c1913ea77138c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 10V, Negative-QTOF | splash10-0bt9-2106900000-76f1875d6ab4c07f1bd3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 20V, Negative-QTOF | splash10-08fs-1369400000-d33d05aef9d6da296e4a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 40V, Negative-QTOF | splash10-0bt9-6894000000-5624d04076f3b9fdfe0a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 10V, Positive-QTOF | splash10-014i-0009200000-c569657e6106fb60d1dc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 20V, Positive-QTOF | splash10-014i-0069000000-77992a929ac8441b7ab3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 40V, Positive-QTOF | splash10-03dm-5249100000-e3f1dd03926fc148c82d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 10V, Negative-QTOF | splash10-0a4i-0001900000-759920f3de5d633f4451 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 20V, Negative-QTOF | splash10-03di-1279600000-3046fee7adcce2457572 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 40V, Negative-QTOF | splash10-07c7-1091100000-6109501b9d89b492080e | 2021-09-25 | Wishart Lab | View Spectrum |
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