Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 20:42:41 UTC |
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Update Date | 2016-11-09 01:17:35 UTC |
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Accession Number | CHEM022868 |
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Identification |
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Common Name | Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) |
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Class | Small Molecule |
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Description | Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside) is a polyphenol compound found in foods of plant origin (PMID: 20428313) |
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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 | Not Available |
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Chemical Formula | C41H45O23 |
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Average Molecular Mass | 905.782 g/mol |
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Monoisotopic Mass | 905.235 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium |
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SMILES | O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C41H44O23/c42-17-9-21(45)18-11-25(37(60-24(18)10-17)16-3-5-20(44)23(47)8-16)62-41-38(58-13-26-32(51)35(54)39(56)61-26)34(53)31(50)28(64-41)14-59-40-36(55)33(52)30(49)27(63-40)12-57-29(48)6-2-15-1-4-19(43)22(46)7-15/h1-11,26-28,30-36,38-41,49-56H,12-14H2,(H5-,42,43,44,45,46,47,48)/p+1/t26?,27-,28-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40-,41-/m1/s1 |
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InChI Key | FQGVVPPCIZXSFN-SYBXGXIYSA-O |
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Chemical Taxonomy |
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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
- Anthocyanidin-3-o-glycoside
- Anthocyanin
- Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Anthocyanidin
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Benzopyran
- 1-benzopyran
- Styrene
- Catechol
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Hemiacetal
- Acetal
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- 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 | splash10-0a4i-0100000009-4ae54505bfc911223ef5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dj-0300000049-7693bc952683e5b4b348 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01q9-4920000132-c38d8737d76ce6ae5e50 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0100000009-7d82e8db916c0e94c74a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w29-2400000109-c77c14ef037987912597 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f89-3900000000-22842d448d2e3ff9c62d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-07ci-0110090052-69d7d81e269c063035a8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-2110180093-313ba1b2b638b74bfb6d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02ar-2930410210-a768dd4e68b7d687e06f | 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 | 1D NMR | 1H 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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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0029244 |
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FooDB ID | FDB000066 |
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Phenol Explorer ID | 86 |
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KNApSAcK ID | Not Available |
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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 | 35031942 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131750822 |
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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 | 1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. |
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