Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:40 UTC |
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Update date | 2020-02-24 19:10:12 UTC |
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Primary ID | FDB000690 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone |
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Description | 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, 3'-hydroxy-4',5,6,7,8-pentamethoxyflavone is considered to be a flavonoid. 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone has been detected, but not quantified in, citrus and mandarin orange (clementine, tangerine). This could make 3'-hydroxy-4',5,6,7,8-pentamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone. |
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CAS Number | 112448-39-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H20O8 |
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IUPAC name | 2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3 |
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InChI Key | XFYYZBJXMSDKCV-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC |
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Average Molecular Weight | 388.368 |
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Monoisotopic Molecular Weight | 388.115817616 |
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Classification |
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Description | Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 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 | 8-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 7-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- Flavone
- Hydroxyflavonoid
- Monohydroxyflavonoid
- 3'-hydroxyflavonoid
- Chromone
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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Disposition | Route of exposure: Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pi0-0109000000-52d1ad862e85b8b16d7c | Spectrum | Predicted GC-MS | 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-1013900000-6e53d34391614f48d49c | Spectrum | Predicted GC-MS | 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-d465ec0e71a716a50768 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-0964af7d5aeba28aab91 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-4449000000-8434411cb9295a243ab2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-07ea1466af753fcc9c19 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-0e0de0c3783fb221044d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-059f-0049000000-b28359ff34e2bbc5f914 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-2acd9d3ff7494eb530ed | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-007c-0009000000-cae272e33c4422eba562 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-ede85f82b500aeed4a15 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-58f827296f0b35ad1cee | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00r2-0109000000-0301e1b15b943ca9e717 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 159521 |
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ChEMBL ID | CHEMBL225704 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 183466 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29545 |
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CRC / DFC (Dictionary of Food Compounds) ID | HBZ77-A:BFP34-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | 3'-HYDROXY-4',5,6,7,8-PENTAMETHOXY-FLAVONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003935 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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