Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 07:03:03 UTC |
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Update Date | 2021-09-23 07:03:03 UTC |
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HMDB ID | HMDB0302149 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common 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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Structure | COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2OC 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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Synonyms | Not Available |
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Chemical Formula | C20H20O8 |
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Average Molecular Weight | 388.368 |
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Monoisotopic Molecular Weight | 388.115817616 |
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IUPAC Name | 2-(3,4-dimethoxyphenyl)-7-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one |
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Traditional Name | 2-(3,4-dimethoxyphenyl)-7-hydroxy-3,5,6-trimethoxychromen-4-one |
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CAS Registry Number | Not Available |
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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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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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Chemical Taxonomy |
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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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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 | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 10V, Positive-QTOF | splash10-000i-0009000000-783e5ad9d2dd4aa91cad | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 20V, Positive-QTOF | splash10-000i-0009000000-87e6dcaf8b9fe0cb0007 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 40V, Positive-QTOF | splash10-0fdn-2819000000-564a014d039c85de21d5 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 10V, Negative-QTOF | splash10-000i-0009000000-1d742d96c4d41b82d701 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 20V, Negative-QTOF | splash10-000i-0009000000-52b4bef2156eb6b1247b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 40V, Negative-QTOF | splash10-0fr6-3947000000-6cd6d0d73f0c05695dd8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 10V, Positive-QTOF | splash10-000i-0009000000-ede85f82b500aeed4a15 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 20V, Positive-QTOF | splash10-000i-0009000000-c259e0eb796d3ea90d15 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 40V, Positive-QTOF | splash10-0002-1914000000-0132423cf13b55aace5b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 10V, Negative-QTOF | splash10-000i-0009000000-ef21479af5b11bdd8aaa | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 20V, Negative-QTOF | splash10-000i-0309000000-2a90c4d049e5147b7833 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone 40V, Negative-QTOF | splash10-07ja-1902000000-35f56ee7c7304028f2cd | 2021-10-21 | Wishart Lab | View Spectrum |
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