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 22:28:24 UTC |
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Update Date | 2022-03-07 02:55:14 UTC |
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HMDB ID | HMDB0037232 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan |
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Description | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan belongs to the class of organic compounds known as flavan-4-ols. These are flavans that bear and hydroxyl group at position 4 (B ring), but not at the 3-position. Thus, (2XI,4XI)-4,4',5,7-tetrahydroxyflavan is considered to be a flavonoid (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make (2XI,4XI)-4,4',5,7-tetrahydroxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan. |
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Structure | OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2 |
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Synonyms | Not Available |
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Chemical Formula | C15H14O5 |
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Average Molecular Weight | 274.2687 |
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Monoisotopic Molecular Weight | 274.084123558 |
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IUPAC Name | 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol |
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Traditional Name | apiferol |
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CAS Registry Number | Not Available |
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SMILES | OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2 |
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InChI Key | RPKUCYSGAXIESU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavan-4-ols. These are flavans that bear and hydroxyl group at position 4 (B ring), but not 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 | Flavans |
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Direct Parent | Flavan-4-ols |
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Alternative Parents | |
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Substituents | - 4'-hydroxyflavonoid
- 4-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan-4-ol
- Hydroxyflavonoid
- 1-benzopyran
- Chromane
- Benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- 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 | |
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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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(2xi,4xi)-4,4',5,7-Tetrahydroxyflavan | OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1 | 3835.6 | Standard polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan | OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1 | 2972.5 | Standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan | OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1 | 3018.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,1TMS,isomer #1 | C[Si](C)(C)OC1CC(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C21 | 2841.6 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C=C1)CC2O | 2854.5 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,1TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=CC2=C1C(O)CC(C1=CC=C(O)C=C1)O2 | 2829.3 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,1TMS,isomer #4 | C[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(O)C=C(O)C=C3O2)C=C1 | 2868.4 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C)C3=C(O)C=C(O)C=C3O2)C=C1 | 2908.1 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C=C1)CC2O[Si](C)(C)C | 2903.1 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=CC2=C1C(O[Si](C)(C)C)CC(C1=CC=C(O)C=C1)O2 | 2891.2 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TMS,isomer #4 | C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O)CC(C1=CC=C(O)C=C1)O2 | 2923.2 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TMS,isomer #5 | C[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1 | 2965.0 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TMS,isomer #6 | C[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1 | 2926.1 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1 | 2837.0 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1 | 2816.4 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,3TMS,isomer #3 | C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)CC(C1=CC=C(O)C=C1)O2 | 2830.1 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,3TMS,isomer #4 | C[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1 | 2892.6 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1 | 2832.2 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C21 | 3120.8 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C=C1)CC2O | 3120.2 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(O)CC(C1=CC=C(O)C=C1)O2 | 3102.8 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(O)C=C(O)C=C3O2)C=C1 | 3127.3 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(O)C=C(O)C=C3O2)C=C1 | 3434.3 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C=C1)CC2O[Si](C)(C)C(C)(C)C | 3419.9 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(O[Si](C)(C)C(C)(C)C)CC(C1=CC=C(O)C=C1)O2 | 3414.0 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O)CC(C1=CC=C(O)C=C1)O2 | 3432.4 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1 | 3457.5 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 3442.2 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 3563.9 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1 | 3586.2 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O[Si](C)(C)C(C)(C)C)CC(C1=CC=C(O)C=C1)O2 | 3521.7 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 3646.9 | Semi standard non polar | 33892256 | (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1 | 3694.0 | 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 - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0390000000-3c84149313679c186122 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan GC-MS (4 TMS) - 70eV, Positive | splash10-0002-1500980000-da6b653ea63e83122158 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 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 - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 10V, Positive-QTOF | splash10-0a6r-0390000000-46271437f44ecdd24254 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 20V, Positive-QTOF | splash10-0a4i-0960000000-6da0556e752ccd28d873 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 40V, Positive-QTOF | splash10-00ri-4900000000-c3c4966d2071dbfccdb4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 10V, Negative-QTOF | splash10-00di-0290000000-60341a19c4e92686a9c6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 20V, Negative-QTOF | splash10-0kmi-0980000000-cb770905091bebc94f52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 40V, Negative-QTOF | splash10-066u-5910000000-ae5c75751782fc9c920a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 10V, Positive-QTOF | splash10-056r-0090000000-b2b185ad63b79a75b53f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 20V, Positive-QTOF | splash10-0a6s-0970000000-243d7344099a4e1195f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 40V, Positive-QTOF | splash10-0adi-3910000000-3e9e48d1608d8c12d3ec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 10V, Negative-QTOF | splash10-00di-0090000000-7dbb1e549f6404042b70 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 20V, Negative-QTOF | splash10-01di-1930000000-1a5d4e0078839ef38485 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan 40V, Negative-QTOF | splash10-014l-5930000000-05b60407940c6bb45a98 | 2021-09-22 | Wishart Lab | View Spectrum |
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