Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:34 UTC |
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Update date | 2020-02-24 19:11:06 UTC |
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Primary ID | FDB016662 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Kaempferol 4'-glucoside |
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Description | 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one can be found in garden onion and sweet cherry, which makes 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one a potential biomarker for the consumption of these food products. |
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CAS Number | 52222-74-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H20O11 |
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IUPAC name | 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2 |
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InChI Key | AUCGRWHWAGXNQS-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(OC2=CC=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O |
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Average Molecular Weight | 448.3769 |
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Monoisotopic Molecular Weight | 448.100561482 |
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Classification |
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Description | Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid o-glycoside
- Flavonoid-4p-o-glycoside
- 3-hydroxyflavone
- Hydroxyflavonoid
- Flavone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 3-hydroxyflavonoid
- Phenolic glycoside
- Hexose monosaccharide
- Chromone
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Phenol ether
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Monosaccharide
- Oxane
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Alcohol
- 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 | Source: |
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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 | Kaempferol 4'-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f72-4730119000-aaebed34255fb2166db3 | Spectrum | Predicted GC-MS | Kaempferol 4'-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001r-7934600000-f4a5a67584dc14ba088d | Spectrum | Predicted GC-MS | Kaempferol 4'-glucoside, 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 | splash10-000j-0190700000-95f1e5e13fc376a43c61 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0190000000-f973f2bfbc7d15409cb4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05n0-3590000000-2867e5f69069c563330f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000b-1151900000-3d01cd19850d353794fc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1190200000-c3b76ae23db3368fe35b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-3490000000-169606c403cf0770e941 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-9cd985e6b4b088698c7f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0510900000-ba46c8012f32a01faa4e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pc0-2935100000-dd115822e4a266e45895 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000900000-6cdaf2bc31caca882f1d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000900000-ee94b1a6148bf4466711 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxs-2910200000-2f6df8e2f48c6f45f68d | 2021-09-22 | 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 | 5491693 |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | BFG98-E:KSH70-D |
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EAFUS ID | Not Available |
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Dr. Duke ID | KAEMPFEROL-4'-O-BETA-D-GLUCOSIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00005152 |
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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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