Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:38:10 UTC |
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Update Date | 2016-11-09 01:19:15 UTC |
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Accession Number | CHEM031415 |
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Identification |
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Common Name | Delphinidin 3-rutinoside 5-glucoside |
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Class | Small Molecule |
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Description | Delphinidin 3-rutinoside 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Delphinidin 3-rutinoside 5-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-rutinoside 5-glucoside can be found in eggplant, which makes delphinidin 3-rutinoside 5-glucoside a potential biomarker for the consumption of this food product. |
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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 | C33H41O21 |
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Average Molecular Mass | 773.666 g/mol |
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Monoisotopic Mass | 773.214 g/mol |
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CAS Registry Number | 29837-24-9 |
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IUPAC Name | 7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium |
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Traditional Name | 7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium |
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SMILES | CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1 |
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InChI Key | BMDKCVRDDZIEMR-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-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-5-O-glycosides |
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Alternative Parents | |
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Substituents | - Anthocyanidin-3-o-glycoside
- Anthocyanidin-5-o-glycoside
- Flavonoid-3-o-glycoside
- 7-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Benzenetriol
- Pyrogallol derivative
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- 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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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 | splash10-00di-0300000900-95a5705e240ad04b3502 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fka-1701000900-c827f940a45e1458d30a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-6900000000-681d57996d85641a38ca | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-5621000900-a047c5a7c357614c0d95 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dj-5911000200-e1f357d3e24a61cba882 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06r6-9400000000-cbf6f8c2fbd610ba6c05 | 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 | Not Available |
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FooDB ID | FDB017196 |
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Phenol Explorer ID | Not Available |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 74977036 |
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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 | Not Available |
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