Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:49 UTC |
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Update date | 2019-11-26 03:14:10 UTC |
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Primary ID | FDB017079 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phaseol |
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Description | Phaseol belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Thus, phaseol is considered to be a flavonoid. Phaseol has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make phaseol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Phaseol. |
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CAS Number | 88478-02-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H16O5 |
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IUPAC name | 5,14-dihydroxy-6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one |
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InChI Identifier | InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-18(12)25-20(23)17-13-6-4-11(21)9-16(13)24-19(14)17/h3-4,6-9,21-22H,5H2,1-2H3 |
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InChI Key | FRXPSBUCIWPZMH-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)=CCC1=C(O)C=CC2=C1OC(=O)C1=C2OC2=C1C=CC(O)=C2 |
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Average Molecular Weight | 336.338 |
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Monoisotopic Molecular Weight | 336.099773622 |
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Classification |
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Description | Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. |
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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 | Coumestans |
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Direct Parent | Coumestans |
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Alternative Parents | |
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Substituents | - Coumestan
- Angular furanocoumarin
- Furanocoumarin
- Coumarin
- Benzopyran
- 1-benzopyran
- Benzofuran
- Furopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Furan
- Heteroaromatic compound
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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: Biological location: Source: |
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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 | Phaseol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a6u-4639000000-80b890faae18353528b2 | Spectrum | Predicted GC-MS | Phaseol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06di-2021900000-3e59be6bbcc6090afaee | Spectrum | Predicted GC-MS | Phaseol, 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 | splash10-000i-0029000000-1b21ebd042fe66990335 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00li-4097000000-35d782407e35cb768a50 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9260000000-27ea8869c3ebf9c3c0a1 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0029000000-28986ccf750fc3fb6f10 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0059000000-e7b1828b4645bc1745a8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05gl-3691000000-7607411fdffd4e8e40dd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-dc81427ba733f47873d1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0029000000-3414aa7d4567ef62cdec | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-1190000000-15d4a88f14d0d9d294cb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0019-0049000000-ed20812eeada82c0cb68 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-30908eb5a1e79c21ebed | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0090000000-1053c919d8eb7822a572 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 24843105 |
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ChEMBL ID | CHEMBL2437362 |
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KEGG Compound ID | C05229 |
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Pubchem Compound ID | 44257530 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17465 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB37922 |
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CRC / DFC (Dictionary of Food Compounds) ID | KWC16-U:KWC16-U |
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EAFUS ID | Not Available |
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Dr. Duke ID | PHASEOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00010051 |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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