| 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 | FDB000059 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Peonidin 3-(6''-malonyl-glucoside) |
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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 | | Synonym | Source |
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| Peonidin 3-O-(6''-malonyl-glucoside) | db_source |
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| Predicted Properties | |
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| Chemical Formula | C25H25O14 |
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| IUPAC name | 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium |
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| InChI Identifier | InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1 |
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| InChI Key | InChIKey=CKJPGRXYFVEMFF-WVXUANQFSA-O |
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| Isomeric SMILES | COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 |
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| Average Molecular Weight | 549.4576 |
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| Monoisotopic Molecular Weight | 549.124430508 |
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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
- Methoxyflavonoid skeleton
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Anthocyanidin
- O-glycosyl compound
- Glycosyl compound
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Methoxybenzene
- Resorcinol
- Phenol ether
- Anisole
- Phenol
- Alkyl aryl ether
- Benzenoid
- 1,3-dicarbonyl compound
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Saccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Ether
- 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 | 79 |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB29241 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CNL87-O:OJC51-G |
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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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