Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:45 UTC |
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Update date | 2019-11-26 03:18:21 UTC |
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Primary ID | FDB020031 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5',8-Dihydroxy-3',4',7-trimethoxyflavan |
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Description | 5',8-Dihydroxy-3',4',7-trimethoxyflavan belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 5',8-Dihydroxy-3',4',7-trimethoxyflavan has been detected, but not quantified in, fruits. This could make 5',8-dihydroxy-3',4',7-trimethoxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5',8-Dihydroxy-3',4',7-trimethoxyflavan. |
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CAS Number | 133342-96-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C18H20O6 |
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IUPAC name | 2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol |
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InChI Identifier | InChI=1S/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3 |
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InChI Key | GOKBMBGIUIOXRB-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2 |
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Average Molecular Weight | 332.3478 |
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Monoisotopic Molecular Weight | 332.125988372 |
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Classification |
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Description | Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 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 | 7-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 7-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 8-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Hydroxyflavonoid
- Flavan
- Chromane
- Benzopyran
- O-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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: Biological location: Source: |
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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',8-Dihydroxy-3',4',7-trimethoxyflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxr-0419000000-3d276d55292310f4c73e | Spectrum | Predicted GC-MS | 5',8-Dihydroxy-3',4',7-trimethoxyflavan, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-1011900000-a32ee5648b719909c7a4 | Spectrum | Predicted GC-MS | 5',8-Dihydroxy-3',4',7-trimethoxyflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 5',8-Dihydroxy-3',4',7-trimethoxyflavan, 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 | splash10-001i-0509000000-b438ab47b86f4384b584 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0901000000-19585a4910f1bfad855a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0900000000-a2337e208811823f9d2c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0109000000-fed10a5a929d0a5e2142 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-0449000000-2f1132e45994f9e6651c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ap0-1490000000-b4cdd43acfa07fcb7937 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-c3320d46d0916728ee94 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0309000000-18f7aa278fe7f6f60d08 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0981000000-8ec5d236dddf48996f49 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-070a13f8a79ca9be0981 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0398000000-b7cfba5dcd9e0f8d7896 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f9i-1691000000-831572c104a1db1cc0d0 | 2021-09-23 | 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 | HMDB40308 |
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CRC / DFC (Dictionary of Food Compounds) ID | MJS69-X:MJS71-S |
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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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