Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:24 UTC |
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Update date | 2019-11-26 02:57:32 UTC |
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Primary ID | FDB002513 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone |
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Description | 7-hydroxy-3,3',4',5,6-pentamethoxyflavone is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 7-hydroxy-3,3',4',5,6-pentamethoxyflavone is considered to be a flavonoid lipid molecule. 7-hydroxy-3,3',4',5,6-pentamethoxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-hydroxy-3,3',4',5,6-pentamethoxyflavone can be found in common bean, green bean, sweet orange, and yellow wax bean, which makes 7-hydroxy-3,3',4',5,6-pentamethoxyflavone a potential biomarker for the consumption of these food products. |
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CAS Number | 57393-68-7 |
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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-(3,4-dimethoxyphenyl)-7-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C20H20O8/c1-23-12-7-6-10(8-13(12)24-2)17-20(27-5)16(22)15-14(28-17)9-11(21)18(25-3)19(15)26-4/h6-9,21H,1-5H3 |
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InChI Key | DFMQEEUDLFLPFL-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)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 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 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 | 6-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 3p-methoxyflavonoid-skeleton
- 3-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- 3-methoxychromone
- Chromone
- Dimethoxybenzene
- Benzopyran
- 1-benzopyran
- O-dimethoxybenzene
- Anisole
- Phenol ether
- Methoxybenzene
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Vinylogous ester
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Ontology | No ontology term |
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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 | Not Available |
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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-0009000000-783e5ad9d2dd4aa91cad | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-87e6dcaf8b9fe0cb0007 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fdn-2819000000-564a014d039c85de21d5 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-1d742d96c4d41b82d701 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-52b4bef2156eb6b1247b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fr6-3947000000-6cd6d0d73f0c05695dd8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-ede85f82b500aeed4a15 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-c259e0eb796d3ea90d15 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-1914000000-0132423cf13b55aace5b | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-ef21479af5b11bdd8aaa | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0309000000-2a90c4d049e5147b7833 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-07ja-1902000000-35f56ee7c7304028f2cd | 2021-10-21 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | HBP96-H:CMF60-Q |
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EAFUS ID | Not Available |
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Dr. Duke ID | QUERCETAGETIN-3,3',4',5,6-PENTA-O-METHYL-ETHER |
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BIGG ID | Not Available |
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KNApSAcK ID | C00004711 |
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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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