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 | FDB000085 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Hydroxyphloretin 2'-O-xylosyl-glucoside |
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Description | 3-hydroxyphloretin 2'-o-xylosyl-glucoside 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-hydroxyphloretin 2'-o-xylosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-hydroxyphloretin 2'-o-xylosyl-glucoside can be found in apple, which makes 3-hydroxyphloretin 2'-o-xylosyl-glucoside a potential biomarker for the consumption of this food product. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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3-Hydroxyphloretin 2'-(6-O-beta-D-xylosyl-beta-D-glucoside) | ChEBI | 3-Hydroxyphloretin 2'-(6-O-beta-xylosyl-beta-glucoside) | ChEBI | 3-Hydroxyphloretin 2'-(6-O-xylosylglucoside) | ChEBI | 3-Hydroxyphloretin 2'-(6-O-b-D-xylosyl-b-D-glucoside) | Generator | 3-Hydroxyphloretin 2'-(6-O-β-D-xylosyl-β-D-glucoside) | Generator | 3-Hydroxyphloretin 2'-(6-O-b-xylosyl-b-glucoside) | Generator | 3-Hydroxyphloretin 2'-(6-O-β-xylosyl-β-glucoside) | Generator |
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Predicted Properties | |
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Chemical Formula | C26H32O15 |
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IUPAC name | 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one |
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InChI Identifier | InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1 |
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InChI Key | ILXISCCVBSLKSX-SUFHHTCNSA-N |
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Isomeric SMILES | [H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O |
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Average Molecular Weight | 584.5233 |
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Monoisotopic Molecular Weight | 584.174120354 |
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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
- Aryl alkyl ketone
- Aryl ketone
- Phenoxy compound
- Benzoyl
- Resorcinol
- Phenol ether
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Vinylogous acid
- Secondary alcohol
- Ketone
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 - 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 | Not Available | |
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Melting Point | Not Available | |
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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 | 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 | splash10-00ko-0290270000-d31dab6877796c3482a6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-0790100000-5f820b36b42f7817b5ed | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fdo-0940010000-4d0f769374ab18d84f29 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-2580390000-6066055a6c69076f71a5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0019-1970220000-e67bc4f11fa7ee9d18bb | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000l-4790000000-2a9284c324535cd77e7f | 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 | 112 |
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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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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 | — 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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