Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:31 UTC |
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Update date | 2019-11-26 03:19:59 UTC |
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Primary ID | FDB021165 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone |
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Description | 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 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. 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone has been detected, but not quantified in, citrus. This could make 5-hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone. |
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CAS Number | 161697-25-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H18O9 |
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IUPAC name | 3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C20H18O9/c1-23-10-7-12(25-3)19(26-4)20-14(10)15(21)16(22)17(29-20)9-5-11(24-2)18-13(6-9)27-8-28-18/h5-7,22H,8H2,1-4H3 |
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InChI Key | ADHJMNNFIWLSBG-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC |
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Average Molecular Weight | 402.3515 |
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Monoisotopic Molecular Weight | 402.095082174 |
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Classification |
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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 | - 3p-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 8-methoxyflavonoid-skeleton
- 3-hydroxyflavone
- 3-hydroxyflavonoid
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Vinylogous ester
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Acetal
- 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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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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 | 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-0209000000-8523a42a7b4c99b992d3 | Spectrum | Predicted GC-MS | 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0abd-1120900000-79c27ef51efc19f4395c | Spectrum | Predicted GC-MS | 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone, 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 | splash10-0udi-0002900000-02533693b0a543dabce9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0309800000-76693ba28e7e71ff6818 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0902000000-0f37707456f7c4880c3e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-955fc154a7fe2f788a81 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0002900000-0a3a763a63117e8b10c2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kdi-5923000000-32e9de7e9897aa09b027 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000900000-d299db127b1fdf2c9ef8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000900000-98bfdb6781cce8bc643f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-2191300000-c015b25287a6c703f938 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-54a41a5397bc9688a73b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0051900000-ed2d668851eae6020950 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pbd-1934100000-67389b1a2208d4c85079 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777546 |
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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 | HMDB41257 |
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CRC / DFC (Dictionary of Food Compounds) ID | CNB51-B:NMR42-L |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | |
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