Record Information |
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Version | 1.0 |
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Creation date | 2012-01-13 17:26:16 UTC |
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Update date | 2015-07-21 07:01:39 UTC |
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Primary ID | FDB029881 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside |
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Description | Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Thus, cyanidin 3-[2-(6-(e)-caffeoyl-glucoside)-glucoside] 5-glucoside is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside. |
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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 | C43H49O24 |
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IUPAC name | 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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InChI Identifier | InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1 |
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InChI Key | DGVPBUDMTNUREK-FRWPPZSRSA-O |
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Isomeric SMILES | COC1=CC(=CC=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(O)=C2 |
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Average Molecular Weight | 949.8348 |
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Monoisotopic Molecular Weight | 949.261377496 |
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Classification |
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Description | Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. |
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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-6-p-coumaroyl glycosides |
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Alternative Parents | |
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Substituents | - Anthocyanidin 3-o-6-p-coumaroyl-glycoside
- Anthocyanin
- Anthocyanidin-5-o-glycoside
- Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 3p-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- O-glycosyl compound
- Disaccharide
- Glycosyl compound
- Methoxyphenol
- 1-benzopyran
- Benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Catechol
- Phenol ether
- Styrene
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Fatty acyl
- Oxane
- Monocyclic benzene moiety
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Ether
- Polyol
- Monocarboxylic acid or derivatives
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organooxygen 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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Disposition | Source: Biological location: |
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Role | Biological role: |
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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 | splash10-03dr-0212903702-98dcd971d66cebca6093 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0imi-0417907401-3f874e0dcf2179affcd6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0w4i-0849707000-edfd5a393ed1b7abeb38 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03ej-0600400409-0bd3207adedb48777c7b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01pa-0200303916-af32516282bd5f95699e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01w0-0902101611-5718299e334666765e1c | 2021-09-25 | 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 | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41715 |
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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 | 757 |
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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 | |
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