Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:53:07 UTC |
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Update Date | 2016-11-09 01:21:07 UTC |
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Accession Number | CHEM034392 |
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Identification |
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Common Name | Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-glucoside |
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Class | Small Molecule |
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Description | Constituent of the fruit of American elder (Sambucus canadensis). Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-glucoside is found in tea, alcoholic beverages, and fruits. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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3,3',4',5,7-Pentahydroxyflavylium(1+) | HMDB | 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxycinnamoyl)-(->6)-b-D-glucopyranoside](Z-), 5-O-b-D-glucopyranoside | HMDB | Cyanidin 3-O-[b-D-xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-glucoside | HMDB | Cyanidin 3-O-[b-D-xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside | HMDB |
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Chemical Formula | C41H45O22 |
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Average Molecular Mass | 889.783 g/mol |
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Monoisotopic Mass | 889.240 g/mol |
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CAS Registry Number | 163060-00-2 |
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IUPAC Name | 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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Traditional Name | 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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SMILES | OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1 |
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InChI Key | JSYDBTWJIIAZPU-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified 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 | Flavonoid 3-O-p-coumaroyl glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid 3-o-6-p-coumaroyl-glycoside
- Anthocyanidin-3-o-glycoside
- Anthocyanidin-5-o-glycoside
- Anthocyanin
- Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Coumaric acid ester
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Disaccharide
- O-glycosyl compound
- Glycosyl compound
- 1-benzopyran
- Benzopyran
- Styrene
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0230930720-6c03a7c09ac36aab67b6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-0490870410-9724d0e4e077d587ca0d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000b-0590540000-1055fd8e1a229a3130e3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052b-0600420930-2a17d624cbecb6db0a43 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052s-0141351930-6e253eb6f7380eb44c32 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-0910220510-635772a357de058b1c3f | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0041262 |
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FooDB ID | FDB021172 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00006836 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 74976961 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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