Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:26 UTC |
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Update date | 2019-11-26 02:54:31 UTC |
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Primary ID | FDB000084 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phloretin-2'-O-(2''-O-xylosylglucoside) |
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Description | Phloretin-2'-o-(2''-o-xylosylglucoside) 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. Phloretin-2'-o-(2''-o-xylosylglucoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Phloretin-2'-o-(2''-o-xylosylglucoside) can be found in apple, apricot, and pear, which makes phloretin-2'-o-(2''-o-xylosylglucoside) a potential biomarker for the consumption of these food products. |
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CAS Number | 60-82-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C26H32O14 |
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IUPAC name | 1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one |
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InChI Identifier | InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1 |
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InChI Key | ZPVXZDCYCDBKAJ-NCMRLHFPSA-N |
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Isomeric SMILES | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O |
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Average Molecular Weight | 568.5239 |
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Monoisotopic Molecular Weight | 568.179205732 |
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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
- 2'-hydroxy-dihydrochalcone
- Linear 1,3-diarylpropanoid
- Cinnamylphenol
- Phenolic glycoside
- Alkyl-phenylketone
- O-glycosyl compound
- Glycosyl compound
- Butyrophenone
- Disaccharide
- Phenylketone
- Phenol ether
- Phenoxy compound
- Resorcinol
- Benzoyl
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Tetrahydrofuran
- Vinylogous acid
- Secondary alcohol
- Ketone
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-00or-0290640000-ebacf57060d275359e13 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-0691300000-7871bf67fe36442d9c7e | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05r0-1971100000-cafa12df75de1bed9198 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-2382980000-0e9b59f7d9cf9ac1de0e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ea-0970310000-c9c818ed6fba24744dfb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-3960000000-a8d5ea47784510b18293 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gbi-0630690000-2fc95214d77c627e6c53 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pb9-1900130000-c8b6498a96977432b9a3 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9200110000-080b8a1e62b097b73d39 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000290000-226fd0858b077b414116 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2000900000-b5f86dd5205fde29b222 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9410400000-dd716f047d81e7378c55 | 2021-10-21 | 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 | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 111 |
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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 | Not Available |
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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 | Not Available |
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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 |
- Marks SC, Mullen W, Borges G, Crozier A: Absorption, metabolism, and excretion of cider dihydrochalcones in healthy humans and subjects with an ileostomy. J Agric Food Chem. 2009 Mar 11;57(5):2009-15. Pubmed [Structure]
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Content Reference | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
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