Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:15:07 UTC |
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Update Date | 2022-03-07 02:55:59 UTC |
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HMDB ID | HMDB0038904 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one |
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Description | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one has been detected, but not quantified in, pulses. This could make 3-(2,4-dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-H]-1-benzopyran-5-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one. |
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Structure | CC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H16O6/c1-9(2)16-6-12-17(26-16)7-15(23)18-19(24)13(8-25-20(12)18)11-4-3-10(21)5-14(11)22/h3-5,7-8,16,21-23H,1,6H2,2H3 |
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Synonyms | Value | Source |
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2',4',5-Trihydroxy-7,8-[2-(1-methylethenyl)furo]isoflavone | HMDB |
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Chemical Formula | C20H16O6 |
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Average Molecular Weight | 352.3374 |
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Monoisotopic Molecular Weight | 352.094688244 |
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IUPAC Name | 3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-4H,8H,9H-furo[2,3-h]chromen-4-one |
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Traditional Name | 3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-8H,9H-furo[2,3-h]chromen-4-one |
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CAS Registry Number | 112147-37-2 |
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SMILES | CC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1 |
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InChI Identifier | InChI=1S/C20H16O6/c1-9(2)16-6-12-17(26-16)7-15(23)18-19(24)13(8-25-20(12)18)11-4-3-10(21)5-14(11)22/h3-5,7-8,16,21-23H,1,6H2,2H3 |
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InChI Key | CQTPXERAFJKQTG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflav-2-enes |
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Direct Parent | Isoflavones |
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Alternative Parents | |
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Substituents | - Isoflavone
- Hydroxyisoflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Coumaran
- Resorcinol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TMS,isomer #1 | C=C(C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O)C3=O)O1 | 3242.1 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TMS,isomer #2 | C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O1 | 3210.6 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TMS,isomer #3 | C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O1 | 3225.1 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TMS,isomer #1 | C=C(C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O1 | 3204.7 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TMS,isomer #2 | C=C(C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O1 | 3185.7 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TMS,isomer #3 | C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O1 | 3195.3 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,3TMS,isomer #1 | C=C(C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O1 | 3208.7 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TBDMS,isomer #1 | C=C(C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O)C3=O)O1 | 3506.8 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TBDMS,isomer #2 | C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1 | 3458.2 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TBDMS,isomer #3 | C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O1 | 3485.4 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TBDMS,isomer #1 | C=C(C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O1 | 3676.9 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TBDMS,isomer #2 | C=C(C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1 | 3647.3 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TBDMS,isomer #3 | C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1 | 3645.4 | Semi standard non polar | 33892256 | 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,3TBDMS,isomer #1 | C=C(C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1 | 3839.4 | 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-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-2119000000-bfb15e4aba0f0fdf867d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one GC-MS (3 TMS) - 70eV, Positive | splash10-0udi-3060490000-f304d0a17f971b89b574 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 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-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 10V, Positive-QTOF | splash10-0udi-0019000000-d06899b0f90f0103eaf4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 20V, Positive-QTOF | splash10-0udi-2119000000-39f238d0d1b49cd52d53 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 40V, Positive-QTOF | splash10-0gbl-6494000000-056829564e32b2754f55 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 10V, Negative-QTOF | splash10-0udi-0009000000-9dbd62ffb4eba470cbf5 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 20V, Negative-QTOF | splash10-0udi-0229000000-2a164ffe9f69358e1d11 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 40V, Negative-QTOF | splash10-0a4i-5921000000-78f8bb9b5be588d0cebc | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 10V, Negative-QTOF | splash10-0udi-0009000000-78324e07357128bd13cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 20V, Negative-QTOF | splash10-0udi-0009000000-5c826d26d72b02ff8e05 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 40V, Negative-QTOF | splash10-008a-0394000000-6498fba343e9b9a40152 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 10V, Positive-QTOF | splash10-0udi-0009000000-2baef9d2edd9c62c0a8d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 20V, Positive-QTOF | splash10-0udi-0019000000-467a6a1ddf7de4bb117c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 40V, Positive-QTOF | splash10-0002-0192000000-ffb92356258ae1ac8607 | 2021-09-23 | Wishart Lab | View Spectrum |
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