Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:32 UTC |
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Update date | 2019-11-26 03:15:46 UTC |
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Primary ID | FDB018151 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Genistein 5-glucoside |
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Description | Genistein 5-glucoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Genistein 5-glucoside has been detected, but not quantified in, fruits and sour cherries (Prunus cerasus). This could make genistein 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Genistein 5-glucoside. |
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CAS Number | 128508-06-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H20O10 |
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IUPAC name | 7-hydroxy-3-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-14-6-11(24)5-13-16(14)17(25)12(8-29-13)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 |
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InChI Key | TXLQONQJSWSJJX-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O |
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Average Molecular Weight | 432.3775 |
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Monoisotopic Molecular Weight | 432.10564686 |
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Classification |
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Description | Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
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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 | Isoflavonoid O-glycosides |
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Direct Parent | Isoflavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Isoflavonoid-5-o-glycoside
- Isoflavonoid o-glycoside
- Isoflavone
- Hydroxyisoflavonoid
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Chromone
- Glycosyl compound
- 1-benzopyran
- Benzopyran
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Vinylogous ester
- Heteroaromatic compound
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- Organic oxygen compound
- 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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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 | Genistein 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0w90-7823900000-89244ca7739d5ec1d4b2 | Spectrum | Predicted GC-MS | Genistein 5-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001r-4620019000-02b332d31ad53bbc7c2e | Spectrum | Predicted GC-MS | Genistein 5-glucoside, TBDMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Genistein 5-glucoside, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Genistein 5-glucoside, TBDMS_4_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Genistein 5-glucoside, TBDMS_4_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Genistein 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Genistein 5-glucoside, "Genistein 5-glucoside,3TBDMS,#2" TMS, 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 | splash10-00e9-0190800000-7a268ad89ffe0ef4f104 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0090000000-e7d9a78b0d5182b03221 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ukc-2190000000-ee76810ed445a47e16da | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00lr-0151900000-5143ebb19841b93ba06f | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1091200000-7ceee49e5a71780d78c5 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3290000000-a1abfaf43a4ff5afb294 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0010900000-405c391a6c7b4ccd87b3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1091200000-0e26b7a4f04f742b06ee | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-016r-1190000000-bfec9f0a2e805b33fc70 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0089-0040900000-fb04d383bbe2818668ee | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0090000000-68a9a433fed53115b69f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-7291000000-43db7fde52b973456547 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 128508 |
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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 | HMDB38740 |
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CRC / DFC (Dictionary of Food Compounds) ID | GZR02-N:LGZ84-B |
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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 | C00010162 |
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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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