Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:01 UTC |
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Update date | 2019-11-26 03:14:37 UTC |
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Primary ID | FDB017307 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Peonidin 3-galactoside |
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Description | Peonidin 3-galactoside 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. Peonidin 3-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-galactoside can be found in a number of food items such as mango, red raspberry, rubus (blackberry, raspberry), and bilberry, which makes peonidin 3-galactoside a potential biomarker for the consumption of these food products. |
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CAS Number | 28148-89-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H23O11 |
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IUPAC name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium |
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InChI Identifier | InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1 |
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InChI Key | ZZWPMFROUHHAKY-VRRLNDPFSA-O |
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Isomeric SMILES | [H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O |
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Average Molecular Weight | 463.4114 |
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Monoisotopic Molecular Weight | 463.124036578 |
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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
- 3p-methoxyflavonoid-skeleton
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Anthocyanidin
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Methoxyphenol
- 1-benzopyran
- Benzopyran
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Ether
- Oxacycle
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Primary alcohol
- 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 | |
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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 | splash10-03di-0100900000-c6004bf80dd72ad2bd7b | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-1300900000-cfe5d43e5a5ed6973d3f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-8911000000-c56dc49b6c675b18b7bd | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2300900000-9e7364bc1ea3ed714e5a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-6700900000-759ae58a8bfcf0669b11 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9300000000-c97a6a71b4c020768f6b | 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 | 34 |
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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 | CNL87-O:KXB33-Z |
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EAFUS ID | Not Available |
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Dr. Duke ID | PEONIDIN-3-GALACTOSIDE|PAEONIDIN-3-O-GALACTOSIDE|PEONIDIN-3-O-GALACTOSIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00006680 |
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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 | 34 |
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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. — 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. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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