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 18:40:49 UTC |
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Update Date | 2022-03-07 02:53:54 UTC |
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HMDB ID | HMDB0033905 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan |
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Description | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 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. 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan has been detected, but not quantified in, fruits. This could make 2',8-dihydroxy-3',4',5',7-tetramethoxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan. |
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Structure | COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1 InChI=1S/C19H22O7/c1-22-13-8-6-10-5-7-12(26-17(10)16(13)21)11-9-14(23-2)18(24-3)19(25-4)15(11)20/h6,8-9,12,20-21H,5,7H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H22O7 |
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Average Molecular Weight | 362.3738 |
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Monoisotopic Molecular Weight | 362.136553058 |
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IUPAC Name | 2-(2-hydroxy-3,4,5-trimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol |
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Traditional Name | 2-(2-hydroxy-3,4,5-trimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol |
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CAS Registry Number | 133342-95-7 |
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SMILES | COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1 |
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InChI Identifier | InChI=1S/C19H22O7/c1-22-13-8-6-10-5-7-12(26-17(10)16(13)21)11-9-14(23-2)18(24-3)19(25-4)15(11)20/h6,8-9,12,20-21H,5,7H2,1-4H3 |
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InChI Key | XVWADHIDSZCAFC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- 4p-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 8-hydroxyflavonoid
- Flavan
- Chromane
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- 4-alkoxyphenol
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Oxacycle
- Organoheterocyclic compound
- Ether
- 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 | Not Available |
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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 | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan | COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1 | 4210.5 | Standard polar | 33892256 | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan | COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1 | 2889.0 | Standard non polar | 33892256 | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan | COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1 | 2966.1 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,1TMS,isomer #1 | COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O)OC2=C1O[Si](C)(C)C | 2843.4 | Semi standard non polar | 33892256 | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,1TMS,isomer #2 | COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C)OC2=C1O | 2880.9 | Semi standard non polar | 33892256 | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,2TMS,isomer #1 | COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C)OC2=C1O[Si](C)(C)C | 2794.9 | Semi standard non polar | 33892256 | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,1TBDMS,isomer #1 | COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O)OC2=C1O[Si](C)(C)C(C)(C)C | 3059.5 | Semi standard non polar | 33892256 | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,1TBDMS,isomer #2 | COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C(C)(C)C)OC2=C1O | 3100.7 | Semi standard non polar | 33892256 | 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,2TBDMS,isomer #1 | COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C(C)(C)C)OC2=C1O[Si](C)(C)C(C)(C)C | 3195.5 | 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 - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan GC-MS (Non-derivatized) - 70eV, Positive | splash10-001j-0109000000-c547ebdabbe6be5fb84e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan GC-MS (2 TMS) - 70eV, Positive | splash10-0006-0010900000-cce0d74815c9d1e58e7c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 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 - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 10V, Positive-QTOF | splash10-03di-0419000000-55abe05653672f8b5037 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 20V, Positive-QTOF | splash10-0udi-0912000000-3166a7cfeeaa62a5fa21 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 40V, Positive-QTOF | splash10-0zg0-2920000000-44604ad68f7eb40a3231 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 10V, Negative-QTOF | splash10-03di-0109000000-7adc1a56f2190eb427e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 20V, Negative-QTOF | splash10-0w2a-0429000000-c4caf5f763ada2cf512c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 40V, Negative-QTOF | splash10-0l6v-4693000000-1744274ce40f2440b1d5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 10V, Negative-QTOF | splash10-03di-0009000000-3641473be3d2154cbbd8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 20V, Negative-QTOF | splash10-0400-0009000000-fa5f3a228aaab43b9371 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 40V, Negative-QTOF | splash10-0pbc-2096000000-04ab30c35b9e9fc6e3d9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 10V, Positive-QTOF | splash10-03di-0009000000-fad54621590706318cfc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 20V, Positive-QTOF | splash10-03di-0409000000-08d6e875a94b0c62fb63 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 40V, Positive-QTOF | splash10-0002-0962000000-7c0c6ff395198985bf19 | 2021-09-22 | Wishart Lab | View Spectrum |
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