Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:23:43 UTC |
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Update Date | 2016-11-09 01:17:48 UTC |
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Accession Number | CHEM023959 |
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Identification |
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Common Name | Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside |
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Class | Small Molecule |
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Description | Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside can be found in potato, which makes malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-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 | Value | Source |
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Malvidin 3-(6-(4-feruloyl-a-rhamnosyl)-b-glucoside) 5-b-glucoside | Generator | Malvidin 3-(6-(4-feruloyl-α-rhamnosyl)-β-glucoside) 5-β-glucoside | Generator |
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Chemical Formula | C45H53O24 |
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Average Molecular Mass | 977.888 g/mol |
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Monoisotopic Mass | 977.293 g/mol |
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CAS Registry Number | 303115-58-4 |
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IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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Traditional Name | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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SMILES | COC1=CC(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[O+]=C4C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)=CC=C1O |
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InChI Identifier | InChI=1S/C45H52O24/c1-17-41(69-31(49)8-6-18-5-7-22(48)25(9-18)59-2)37(55)40(58)43(63-17)62-16-30-34(52)36(54)39(57)45(68-30)66-28-14-21-23(64-42(28)19-10-26(60-3)32(50)27(11-19)61-4)12-20(47)13-24(21)65-44-38(56)35(53)33(51)29(15-46)67-44/h5-14,17,29-30,33-41,43-46,51-58H,15-16H2,1-4H3,(H2-,47,48,49,50)/p+1/t17-,29+,30+,33+,34+,35-,36-,37-,38+,39+,40+,41-,43+,44+,45+/m0/s1 |
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InChI Key | VEUBIJCEGPLGKZ-WXIIDWJUSA-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-5-o-glycoside
- Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- O-glycosyl compound
- Disaccharide
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Anisole
- Phenol ether
- Styrene
- Phenoxy compound
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Oxane
- Enoate ester
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Polyol
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Primary alcohol
- Alcohol
- 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 | splash10-004i-0100000009-1596cdeef265b5127592 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-0200000009-0a80e483db9a9f67ccd8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-5900000014-98c176fba4263ad65588 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1100000009-967f98318c9a063a8172 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-4500000009-e1818c2a8bb8e64d54da | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9100100000-dad5e25516cd56a7d63f | 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 | Not Available |
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FooDB ID | FDB001724 |
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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 | Not Available |
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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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