Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:34 UTC |
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Update date | 2020-02-24 19:10:07 UTC |
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Primary ID | FDB000442 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2'-Hydroxydaidzein |
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Description | 2'-Hydroxydaidzein 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. Thus, 2'-hydroxydaidzein is considered to be a flavonoid. 2'-Hydroxydaidzein has been detected, but not quantified in, several different foods, such as chinese broccolis (Brassica alboglabra), custard apples (Annona reticulata), black huckleberries (Gaylussacia baccata), cassavas (Manihot esculenta), and almonds (Prunus dulcis). This could make 2'-hydroxydaidzein a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2'-Hydroxydaidzein. |
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CAS Number | 7678-85-5 |
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Structure | |
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Synonyms | Synonym | Source |
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2',4',7-Trihydroxyisoflavone | ChEBI | 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one | ChEBI | 3-(2,4-Dihydroxyphenyl)-7-hydroxychromen-4-one | Kegg | 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 9ci | HMDB | 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one | HMDB | 7,2',4'-Trihydroxyisoflavone | HMDB | 2',4',7-THIF | MeSH, HMDB | 2'-Hydroxydaidzein | db_source | 3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C15H10O5 |
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IUPAC name | 3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H |
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InChI Key | ZCTNPCRBEWXCGP-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O |
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Average Molecular Weight | 270.2369 |
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Monoisotopic Molecular Weight | 270.05282343 |
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Classification |
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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 | - Hydroxyisoflavonoid
- Isoflavone
- Chromone
- Benzopyran
- 1-benzopyran
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 66.67%; H 3.73%; O 29.60% | DFC |
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Melting Point | Mp 275 dec. (synthetic) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | 2'-Hydroxydaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-0390000000-a69a61f0c28cfc77fc0d | Spectrum | Predicted GC-MS | 2'-Hydroxydaidzein, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-3323900000-d75d9fff66457d20c1d7 | Spectrum | Predicted GC-MS | 2'-Hydroxydaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Hydroxydaidzein, 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 | splash10-00di-0090000000-cc88b59834f822cb223a | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0090000000-6a639c80709bf971ff91 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f79-5970000000-1642d00d54ce7bfb88ba | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-29e3069cfce08c6b9bf1 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-c19af9a6981284c6817c | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-5950000000-bcdb864e1925ff1ff08a | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-4e65ba44fc45f7e80f5a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-1e651de087453457c4fc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002e-1970000000-cabd062f123090315458 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-ae6e5e86465295cd0332 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0090000000-ae6e5e86465295cd0332 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004m-1970000000-ae2c810924d7bcf71f60 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4444153 |
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ChEMBL ID | CHEMBL6694 |
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KEGG Compound ID | C02495 |
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Pubchem Compound ID | 5280520 |
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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 | HMDB29372 |
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CRC / DFC (Dictionary of Food Compounds) ID | BCJ26-B:BCJ26-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | 2'-HYDROXYDAIDZEIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00009383 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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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