Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:04 UTC |
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Update date | 2019-11-26 03:06:26 UTC |
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Primary ID | FDB012236 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | 61255-58-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H12O5 |
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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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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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Isomeric SMILES | OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 |
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Average Molecular Weight | 272.2528 |
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Monoisotopic Molecular Weight | 272.068473494 |
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Classification |
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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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Disposition | Route of exposure: Source: Biological location: |
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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 | 3,4,9-Trihydroxypterocarpan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-0590000000-e87e687c9d5d29f4117c | Spectrum | Predicted GC-MS | 3,4,9-Trihydroxypterocarpan, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-3311900000-340d92eaac710fedbd00 | Spectrum | Predicted GC-MS | 3,4,9-Trihydroxypterocarpan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3,4,9-Trihydroxypterocarpan, 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 | splash10-00fr-0590000000-01a2e141d58a0ced037a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00fr-0790000000-7b6ab35af293767c3f61 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9400000000-fe734ecfab3d19f102ae | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-0574861281df14e569ce | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0190000000-dc0deab378678379a9bc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5a-1920000000-50df59a1fcb4e08391a3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-031a5312b116bdf1aa4a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0590000000-8a0ac518db1ed0cf99da | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-1920000000-723ef1d5667e389b44ce | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-d6b6f6391b4e9f4522f4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0190000000-4ac4f4ac12a68204cc12 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gdi-1490000000-af76e31dafa528327445 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 24843014 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 44257457 |
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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 | HMDB34002 |
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CRC / DFC (Dictionary of Food Compounds) ID | HFG88-P:HFG88-P |
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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 | C00009612 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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