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 17:37:33 UTC |
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Update Date | 2022-03-07 02:52:35 UTC |
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HMDB ID | HMDB0030547 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4',5,7-Tetrahydroxy-6-methoxyflavone |
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Description | 3,4',5,7-Tetrahydroxy-6-methoxyflavone belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, 3,4',5,7-tetrahydroxy-6-methoxyflavone is considered to be a flavonoid. 3,4',5,7-Tetrahydroxy-6-methoxyflavone has been detected, but not quantified in, several different foods, such as fruits, german camomiles (Matricaria recutita), safflowers (Carthamus tinctorius), and sweet cherries (Prunus avium). This could make 3,4',5,7-tetrahydroxy-6-methoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4',5,7-Tetrahydroxy-6-methoxyflavone. |
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Structure | COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C16H12O7/c1-22-16-9(18)6-10-11(13(16)20)12(19)14(21)15(23-10)7-2-4-8(17)5-3-7/h2-6,17-18,20-21H,1H3 |
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Synonyms | Value | Source |
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6-Methoxykaempferol | ChEMBL, HMDB | 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 9ci | HMDB | 4',5,7-Trihydroxy-6-methoxyflavonol | HMDB | 3,5,7,4'-Tetrahydroxy-6-methoxyflavone | MeSH, HMDB |
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Chemical Formula | C16H12O7 |
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Average Molecular Weight | 316.2623 |
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Monoisotopic Molecular Weight | 316.058302738 |
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IUPAC Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one |
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Traditional Name | 6-methoxykaempferol |
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CAS Registry Number | 32520-55-1 |
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SMILES | COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O |
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InChI Identifier | InChI=1S/C16H12O7/c1-22-16-9(18)6-10-11(13(16)20)12(19)14(21)15(23-10)7-2-4-8(17)5-3-7/h2-6,17-18,20-21H,1H3 |
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InChI Key | OGQSUSFDBWGFFJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. |
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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 | Flavones |
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Direct Parent | Flavonols |
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Alternative Parents | |
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Substituents | - 3-hydroxyflavone
- 6-methoxyflavonoid-skeleton
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- Pyranone
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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 | 270 °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 | |
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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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3,4',5,7-Tetrahydroxy-6-methoxyflavone,1TMS,isomer #1 | COC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C | 3200.4 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,1TMS,isomer #2 | COC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O | 3198.5 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,1TMS,isomer #3 | COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(=O)C2=C1O | 3256.7 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,1TMS,isomer #4 | COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O | 3238.1 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C | 3168.8 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TMS,isomer #2 | COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C | 3196.5 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TMS,isomer #3 | COC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C | 3084.2 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TMS,isomer #4 | COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O | 3113.1 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TMS,isomer #5 | COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O | 3205.5 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TMS,isomer #6 | COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(=O)C2=C1O | 3250.8 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,3TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C | 3128.5 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,3TMS,isomer #2 | COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C | 3058.6 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,3TMS,isomer #3 | COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C | 3092.3 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,3TMS,isomer #4 | COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O | 3125.9 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,4TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C | 3106.8 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,1TBDMS,isomer #1 | COC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 3473.6 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,1TBDMS,isomer #2 | COC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O | 3467.1 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,1TBDMS,isomer #3 | COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(=O)C2=C1O | 3512.6 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,1TBDMS,isomer #4 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O | 3496.5 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 3714.2 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TBDMS,isomer #2 | COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 3711.0 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TBDMS,isomer #3 | COC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 3618.9 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TBDMS,isomer #4 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O | 3661.4 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TBDMS,isomer #5 | COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O | 3739.2 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,2TBDMS,isomer #6 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(=O)C2=C1O | 3748.4 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,3TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 3910.1 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,3TBDMS,isomer #2 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 3765.1 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,3TBDMS,isomer #3 | COC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 3837.5 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,3TBDMS,isomer #4 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O | 3917.9 | Semi standard non polar | 33892256 | 3,4',5,7-Tetrahydroxy-6-methoxyflavone,4TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C | 3965.3 | Semi standard non polar | 33892256 |
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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 - 3,4',5,7-Tetrahydroxy-6-methoxyflavone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0592000000-c5c157abff39602745ed | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone GC-MS (4 TMS) - 70eV, Positive | splash10-03el-1232290000-c24d993a474ec7fa6762 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 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 - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 10V, Positive-QTOF | splash10-014i-0019000000-ffb6d8b75143085eedf1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 20V, Positive-QTOF | splash10-014i-0059000000-f078617865b395153b48 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 40V, Positive-QTOF | splash10-01b9-5960000000-638433e1a89f0ed08f96 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 10V, Negative-QTOF | splash10-014i-0109000000-09b61a99a69314a6a85b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 20V, Negative-QTOF | splash10-014i-0269000000-f7617703e6fbdca75da5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 40V, Negative-QTOF | splash10-00yl-5970000000-4dacc69e6b707dd9e90c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 10V, Negative-QTOF | splash10-014i-0009000000-65eaa2011dc9ce715598 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 20V, Negative-QTOF | splash10-014i-0449000000-41a0e07b122e2c20926c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 40V, Negative-QTOF | splash10-030u-2920000000-5ebbfa0238098d05ae67 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 10V, Positive-QTOF | splash10-014i-0009000000-d4d9bcf99cd318117dc6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 20V, Positive-QTOF | splash10-014i-0009000000-efc42d2b978a96afd820 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',5,7-Tetrahydroxy-6-methoxyflavone 40V, Positive-QTOF | splash10-0159-1912000000-8a0e8cdcbf284ffd73eb | 2021-09-24 | Wishart Lab | View Spectrum |
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