| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:25 UTC |
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| Update date | 2019-11-26 02:54:30 UTC |
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| Primary ID | FDB000040 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Delphinidin 3-xyloside |
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| Description | Delphinidin 3-xyloside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Delphinidin 3-xyloside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-xyloside can be found in a number of food items such as black chokeberry, redcurrant, gooseberry, and blackcurrant, which makes delphinidin 3-xyloside a potential biomarker for the consumption of these food products. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Delphinidin 3-O-xyloside | db_source |
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| Predicted Properties | |
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| Chemical Formula | C20H19O11 |
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| IUPAC name | 3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium |
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| InChI Identifier | InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26)/p+1/t15-,17+,18-,20-/m1/s1 |
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| InChI Key | WIEYMFHXYNRELM-MJKGWSOKSA-O |
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| Isomeric SMILES | [H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]1([H])O |
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| Average Molecular Weight | 435.3583 |
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| Monoisotopic Molecular Weight | 435.09273645 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. |
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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 | Anthocyanidin-3-O-glycosides |
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| Alternative Parents | |
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| Substituents | - Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1,3-dicarbonyl compound
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Primary alcohol
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organic oxygen compound
- Organic cation
- 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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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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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 | splash10-000i-0100900000-cfbce2d34297134d9e20 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-1300900000-960e93c80bfdaf41cf53 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-015a-9602000000-5a79501d8679d383ee17 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-1100900000-f45c828e6fb218872ad0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2700900000-5bac816d979b7210fb65 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f7o-8910000000-c6cccf5a8fe21b55d473 | 2016-08-03 | 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 | 57 |
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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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