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 18:46:39 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034002 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4,9-Trihydroxypterocarpan |
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Description | 3,4,9-Trihydroxypterocarpan belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, 3,4,9-trihydroxypterocarpan is considered to be a flavonoid. 3,4,9-Trihydroxypterocarpan has been detected, but not quantified in, a few different foods, such as alfalfas (Medicago sativa), herbs and spices, and pulses. This could make 3,4,9-trihydroxypterocarpan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4,9-Trihydroxypterocarpan. |
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Structure | OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 InChI=1S/C15H12O5/c16-7-1-2-8-10-6-19-15-9(3-4-11(17)13(15)18)14(10)20-12(8)5-7/h1-5,10,14,16-18H,6H2 |
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Synonyms | Value | Source |
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4',7,8-Trihydroxypterocarpan | HMDB | 4-Hydroxydemethylmedicarpin | HMDB | 6a,11a-dihydro-6H-benzofuro[3,2-c][1]Benzopyran-3,4,9-triol | HMDB |
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Chemical Formula | C15H12O5 |
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Average Molecular Weight | 272.2528 |
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Monoisotopic Molecular Weight | 272.068473494 |
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IUPAC Name | 8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,14-triol |
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Traditional Name | 8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,14-triol |
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CAS Registry Number | 61255-58-1 |
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SMILES | OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 |
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InChI Identifier | InChI=1S/C15H12O5/c16-7-1-2-8-10-6-19-15-9(3-4-11(17)13(15)18)14(10)20-12(8)5-7/h1-5,10,14,16-18H,6H2 |
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InChI Key | CLHTZHIBHTWFEM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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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 | Furanoisoflavonoids |
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Direct Parent | Pterocarpans |
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Alternative Parents | |
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Substituents | - Pterocarpan
- Isoflavanol
- Isoflavan
- Chromane
- Benzopyran
- 1-benzopyran
- Coumaran
- Benzofuran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 118 - 120 °C | 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 | | Show more...
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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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3,4,9-Trihydroxypterocarpan,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)OC1C3=CC=C(O)C(O)=C3OCC21 | 2738.7 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C(=C1O)OCC1C3=CC=C(O)C=C3OC21 | 2733.7 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,1TMS,isomer #3 | C[Si](C)(C)OC1=C(O)C=CC2=C1OCC1C3=CC=C(O)C=C3OC21 | 2696.2 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C)C(O)=C3OCC21 | 2750.9 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C(=C1)OC1C3=CC=C(O)C(O[Si](C)(C)C)=C3OCC21 | 2673.2 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C)OCC1C3=CC=C(O)C=C3OC21 | 2691.2 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OCC21 | 2756.3 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1C3=CC=C(O)C(O)=C3OCC21 | 3008.6 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)OCC1C3=CC=C(O)C=C3OC21 | 3011.1 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1OCC1C3=CC=C(O)C=C3OC21 | 2960.8 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OCC21 | 3254.8 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OCC21 | 3201.7 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)OCC1C3=CC=C(O)C=C3OC21 | 3204.1 | Semi standard non polar | 33892256 | 3,4,9-Trihydroxypterocarpan,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OCC21 | 3430.6 | Semi standard non polar | 33892256 |
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Spectra |
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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 - 3,4,9-Trihydroxypterocarpan GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-0590000000-e87e687c9d5d29f4117c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,9-Trihydroxypterocarpan GC-MS (3 TMS) - 70eV, Positive | splash10-00di-3311900000-340d92eaac710fedbd00 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,9-Trihydroxypterocarpan GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,9-Trihydroxypterocarpan 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 - 3,4,9-Trihydroxypterocarpan 10V, Positive-QTOF | splash10-00fr-0590000000-01a2e141d58a0ced037a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 20V, Positive-QTOF | splash10-00fr-0790000000-7b6ab35af293767c3f61 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 40V, Positive-QTOF | splash10-014i-9400000000-fe734ecfab3d19f102ae | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 10V, Negative-QTOF | splash10-00di-0090000000-0574861281df14e569ce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 20V, Negative-QTOF | splash10-00di-0190000000-dc0deab378678379a9bc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 40V, Negative-QTOF | splash10-0a5a-1920000000-50df59a1fcb4e08391a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 10V, Positive-QTOF | splash10-00di-0090000000-031a5312b116bdf1aa4a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 20V, Positive-QTOF | splash10-00di-0590000000-8a0ac518db1ed0cf99da | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 40V, Positive-QTOF | splash10-0002-1920000000-723ef1d5667e389b44ce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 10V, Negative-QTOF | splash10-00di-0090000000-d6b6f6391b4e9f4522f4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 20V, Negative-QTOF | splash10-00di-0190000000-4ac4f4ac12a68204cc12 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,9-Trihydroxypterocarpan 40V, Negative-QTOF | splash10-0gdi-1490000000-af76e31dafa528327445 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB012236 |
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KNApSAcK ID | C00009612 |
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Chemspider ID | 24843014 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 44257457 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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