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 23:10:30 UTC |
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Update Date | 2022-03-07 02:55:33 UTC |
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HMDB ID | HMDB0037917 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2',5-Dihydroxy-4',7-dimethoxyisoflavone |
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Description | 2',5-Dihydroxy-4',7-dimethoxyisoflavone belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. 2',5-Dihydroxy-4',7-dimethoxyisoflavone has been detected, but not quantified in, pulses. This could make 2',5-dihydroxy-4',7-dimethoxyisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',5-Dihydroxy-4',7-dimethoxyisoflavone. |
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Structure | COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(OC)=C2)C1=O InChI=1S/C17H14O6/c1-21-9-3-4-11(13(18)5-9)12-8-23-15-7-10(22-2)6-14(19)16(15)17(12)20/h3-8,18-19H,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H14O6 |
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Average Molecular Weight | 314.2895 |
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Monoisotopic Molecular Weight | 314.07903818 |
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IUPAC Name | 5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one |
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Traditional Name | 5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one |
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CAS Registry Number | 61020-69-7 |
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SMILES | COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(OC)=C2)C1=O |
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InChI Identifier | InChI=1S/C17H14O6/c1-21-9-3-4-11(13(18)5-9)12-8-23-15-7-10(22-2)6-14(19)16(15)17(12)20/h3-8,18-19H,1-2H3 |
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InChI Key | FFQUCBRHHMKGND-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. |
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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 | O-methylated isoflavonoids |
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Direct Parent | 7-O-methylisoflavones |
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Alternative Parents | |
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Substituents | - 4p-o-methylisoflavone
- 7-o-methylisoflavone
- Isoflavone
- Hydroxyisoflavonoid
- Chromone
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Phenol ether
- Methoxybenzene
- Phenoxy compound
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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 | | Show more...
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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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2',5-Dihydroxy-4',7-dimethoxyisoflavone,1TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1 | 3037.9 | Semi standard non polar | 33892256 | 2',5-Dihydroxy-4',7-dimethoxyisoflavone,1TMS,isomer #2 | COC1=CC=C(C2=COC3=CC(OC)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1 | 3056.3 | Semi standard non polar | 33892256 | 2',5-Dihydroxy-4',7-dimethoxyisoflavone,2TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1 | 2929.2 | Semi standard non polar | 33892256 | 2',5-Dihydroxy-4',7-dimethoxyisoflavone,1TBDMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3261.3 | Semi standard non polar | 33892256 | 2',5-Dihydroxy-4',7-dimethoxyisoflavone,1TBDMS,isomer #2 | COC1=CC=C(C2=COC3=CC(OC)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1 | 3293.1 | Semi standard non polar | 33892256 | 2',5-Dihydroxy-4',7-dimethoxyisoflavone,2TBDMS,isomer #1 | COC1=CC=C(C2=COC3=CC(OC)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3382.2 | Semi standard non polar | 33892256 |
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Spectra |
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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 - 2',5-Dihydroxy-4',7-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0019-0391000000-222867fdc22c2199f7aa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone GC-MS (2 TMS) - 70eV, Positive | splash10-006x-2134900000-eb2e003df30f264cffa5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 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 - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 10V, Positive-QTOF | splash10-014i-0009000000-a58d24745c953642cae5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 20V, Positive-QTOF | splash10-014i-0029000000-5e895ae329bc939016c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 40V, Positive-QTOF | splash10-0gc9-1590000000-2bdb1c63b200acaf0957 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 10V, Negative-QTOF | splash10-03di-0009000000-68b5b8aa0f62b7aa48d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 20V, Negative-QTOF | splash10-03di-0029000000-3137344fefe2c2106e5b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 40V, Negative-QTOF | splash10-0apj-3490000000-ec948b8251c4a39ea1c4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 10V, Positive-QTOF | splash10-014i-0009000000-2ba875095a8aafa31ef7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 20V, Positive-QTOF | splash10-014i-0019000000-605fa028a9a932c24bf5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 40V, Positive-QTOF | splash10-001l-0590000000-b03a026f02bc88180606 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 10V, Negative-QTOF | splash10-03di-0009000000-7c7169b7540bc9455826 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 20V, Negative-QTOF | splash10-03di-0019000000-067598fc0750b07bef1f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5-Dihydroxy-4',7-dimethoxyisoflavone 40V, Negative-QTOF | splash10-00kf-1290000000-1f1bf303976dbb19d9e1 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB017074 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777218 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 53796934 |
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PDB ID | Not Available |
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ChEBI ID | 175019 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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