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 17:30:52 UTC |
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Update Date | 2022-03-07 02:52:11 UTC |
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HMDB ID | HMDB0029512 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4',5-Dihydroxy-7-methoxy-6-methylflavone |
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Description | 4',5-Dihydroxy-7-methoxy-6-methylflavone, also known as 8-demethylsideroxylin, belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 4',5-dihydroxy-7-methoxy-6-methylflavone is considered to be a flavonoid. 4',5-Dihydroxy-7-methoxy-6-methylflavone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 4',5-Dihydroxy-7-methoxy-6-methylflavone. |
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Structure | COC1=C(C)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3 |
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Synonyms | Value | Source |
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5,4'-Dihydroxy-7-methoxy-6-methylflavone | ChEBI | 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-1-benzopyran-4-one | HMDB | 8-Demethylsideroxylin | HMDB | 8-Desmethyl-sideroxylin | HMDB | 8-Desmethylsideroxylin | HMDB |
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Chemical Formula | C17H14O5 |
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Average Molecular Weight | 298.2901 |
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Monoisotopic Molecular Weight | 298.084123558 |
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IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one |
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Traditional Name | 8-demethylsideroxylin |
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CAS Registry Number | 80621-54-1 |
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SMILES | COC1=C(C)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3 |
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InChI Key | VQCXCCMCKDSXMQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
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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 | O-methylated flavonoids |
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Direct Parent | 7-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 7-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | Not Available |
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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 | 284 - 286 °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 | | 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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4',5-Dihydroxy-7-methoxy-6-methylflavone,1TMS,isomer #1 | COC1=CC2=C(C(O[Si](C)(C)C)=C1C)C(=O)C=C(C1=CC=C(O)C=C1)O2 | 3111.0 | Semi standard non polar | 33892256 | 4',5-Dihydroxy-7-methoxy-6-methylflavone,1TMS,isomer #2 | COC1=CC2=C(C(O)=C1C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C=C1)O2 | 3205.7 | Semi standard non polar | 33892256 | 4',5-Dihydroxy-7-methoxy-6-methylflavone,2TMS,isomer #1 | COC1=CC2=C(C(O[Si](C)(C)C)=C1C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C)C=C1)O2 | 3194.8 | Semi standard non polar | 33892256 | 4',5-Dihydroxy-7-methoxy-6-methylflavone,1TBDMS,isomer #1 | COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C)C(=O)C=C(C1=CC=C(O)C=C1)O2 | 3363.5 | Semi standard non polar | 33892256 | 4',5-Dihydroxy-7-methoxy-6-methylflavone,1TBDMS,isomer #2 | COC1=CC2=C(C(O)=C1C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2 | 3442.8 | Semi standard non polar | 33892256 | 4',5-Dihydroxy-7-methoxy-6-methylflavone,2TBDMS,isomer #1 | COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C)C(=O)C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2 | 3689.6 | 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 - 4',5-Dihydroxy-7-methoxy-6-methylflavone GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-0390000000-96ed347dca125a37ab8b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone GC-MS (2 TMS) - 70eV, Positive | splash10-00vi-3359700000-39a3db4ae015d2759a4c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 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 - 4',5-Dihydroxy-7-methoxy-6-methylflavone 10V, Positive-QTOF | splash10-0002-0090000000-e1cc5ed174d56766f340 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 20V, Positive-QTOF | splash10-0002-0090000000-5de2f7f2587cc093e362 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 40V, Positive-QTOF | splash10-0fb9-3790000000-315fa43c144dda47386d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 10V, Negative-QTOF | splash10-0002-0090000000-cba666d2db9505376ec1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 20V, Negative-QTOF | splash10-0002-0090000000-08b338d59b21f8b65306 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 40V, Negative-QTOF | splash10-0170-4960000000-ce232a098b2d2f42f311 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 10V, Positive-QTOF | splash10-0002-0090000000-9b410a4cce68ead03b3b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 20V, Positive-QTOF | splash10-0002-0090000000-68753556a141556a2a95 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 40V, Positive-QTOF | splash10-0a4i-0290000000-c8e4a7bfee4317a1cf50 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 10V, Negative-QTOF | splash10-0002-0090000000-bfe4eca51ec0a2a32edf | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-7-methoxy-6-methylflavone 20V, Negative-QTOF | splash10-0f7k-0090000000-11f4cbb2469ab3dc4376 | 2021-09-25 | 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 | FDB000647 |
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KNApSAcK ID | C00013597 |
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Chemspider ID | 24843977 |
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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 | 44258359 |
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PDB ID | Not Available |
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ChEBI ID | 69917 |
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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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