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 21:32:55 UTC |
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Update Date | 2022-03-07 02:54:55 UTC |
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HMDB ID | HMDB0036411 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Hydroxy-4',7-dimethoxy-6-methylflavone |
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Description | 5-Hydroxy-4',7-dimethoxy-6-methylflavone 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, 5-hydroxy-4',7-dimethoxy-6-methylflavone is considered to be a flavonoid. 5-Hydroxy-4',7-dimethoxy-6-methylflavone has been detected, but not quantified in, several different foods, such as herbs and spices, teas (Camellia sinensis), red tea, herbal tea, and black tea. This could make 5-hydroxy-4',7-dimethoxy-6-methylflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-4',7-dimethoxy-6-methylflavone. |
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Structure | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3 |
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Synonyms | Value | Source |
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2-Hydroxybenzoic acid | HMDB | 2-Hydroxybenzoic acid monosodium salt | HMDB | 2-Hydroxybenzoic acid sodium salt | HMDB | 2-Hydroxybenzoic acid, monosodium salt | HMDB | 5-Hydroxy-7,4'-dimethoxy-6-methylflavone | HMDB | 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one | HMDB | 8-Demethyleucalyptin | HMDB | 8-Desmethyleucalyptin | HMDB | Benzoic acid, 2-hydroxy-, sodium salt (1:1) | HMDB | Enterosalicyl | HMDB | Idocyl novum | HMDB | Monosodium 2-hydroxybenzoate | HMDB | Nasal | HMDB | Natium salicylicum | HMDB | Natrium salicylat | HMDB | O-Hydroxybenzoic acid monosodium salt | HMDB | Pabalate | HMDB | Salicylic acid na+ | HMDB | Salicylic acid sodium salt | HMDB | Salicylic acid, na | HMDB | Salsonin | HMDB | Sodium salicylate (JP15/usp) | HMDB | Sodium salicylate | HMDB |
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Chemical Formula | C18H16O5 |
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Average Molecular Weight | 312.3166 |
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Monoisotopic Molecular Weight | 312.099773622 |
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IUPAC Name | 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one |
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Traditional Name | 8-desmethyleucalyptin |
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CAS Registry Number | 5689-38-3 |
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SMILES | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O |
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InChI Identifier | InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3 |
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InChI Key | QPWOSZAYIILLKU-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 | - 4p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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 | |
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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 | 187 - 188 °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 IndicesUnderivatizedDerivatized | Show more...
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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 - 5-Hydroxy-4',7-dimethoxy-6-methylflavone GC-MS (Non-derivatized) - 70eV, Positive | splash10-01qa-0590000000-5dce3c187eb3eee9fcc0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone GC-MS (1 TMS) - 70eV, Positive | splash10-00xr-2229000000-1fa75f307b4a63b2ec10 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-4',7-dimethoxy-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 - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 10V, Positive-QTOF | splash10-03di-0019000000-2806470235dee40f7d5b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 20V, Positive-QTOF | splash10-03di-0069000000-cd0c6366a8df4d494059 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 40V, Positive-QTOF | splash10-056r-1590000000-1a8561761b83b3ff319a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 10V, Negative-QTOF | splash10-03di-0009000000-0ba51c50f1a5d3973d08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 20V, Negative-QTOF | splash10-03di-0179000000-96de1051aca5c23ec5b0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 40V, Negative-QTOF | splash10-014r-1490000000-16fa22c12cd5a4ff7a3e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 10V, Negative-QTOF | splash10-03di-0009000000-70f2c2cfe29137281455 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 20V, Negative-QTOF | splash10-03xs-0097000000-951d276ce9092ed6732e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 10V, Positive-QTOF | splash10-03di-0009000000-0c9c5e8761c67e87c624 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 20V, Positive-QTOF | splash10-03di-0019000000-d5759b18375da517980a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 40V, Positive-QTOF | splash10-0g4j-0190000000-5d008847ec007268d4ec | 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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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 | FDB015291 |
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KNApSAcK ID | C00003990 |
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Chemspider ID | 24843986 |
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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 | 15715157 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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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