| 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 | 2015-07-20 21:30:22 UTC |
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| Primary ID | FDB000062 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Cyanidin 3-O-(6''-malonyl-arabinoside) |
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| Description | A polyphenol compound found in foods of plant origin [PhenolExplorer; Access personnal copy] |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C23H21O13 |
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| IUPAC name | 3-{[(2R,3S,4S,5R)-5-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium |
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| InChI Identifier | InChI=1S/C23H20O13/c24-10-4-13(26)11-6-16(22(34-15(11)5-10)9-1-2-12(25)14(27)3-9)35-23-21(32)20(31)17(36-23)8-33-19(30)7-18(28)29/h1-6,17,20-21,23,31-32H,7-8H2,(H4-,24,25,26,27,28,29)/p+1/t17-,20-,21+,23+/m1/s1 |
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| InChI Key | InChIKey=VXFDROQYRNLBSO-CPDIYIAASA-O |
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| Isomeric SMILES | O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H]1O |
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| Average Molecular Weight | 505.4050 |
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| Monoisotopic Molecular Weight | 505.0982 |
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| Classification |
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| Description | This compound 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
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Anthocyanidin
- O-glycosyl compound
- Glycosyl compound
- 1-benzopyran
- Benzopyran
- Resorcinol
- 1,2-diphenol
- Phenol
- Benzenoid
- 1,3-dicarbonyl compound
- Monosaccharide
- Dicarboxylic acid or derivatives
- Saccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Oxolane
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| 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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| 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 | 82 |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB29243 |
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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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| 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 | |
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