Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:40 UTC |
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Update date | 2019-11-26 02:55:12 UTC |
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Primary ID | FDB000680 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside |
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Description | Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 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-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside can be found in eggplant and potato, which makes delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside a potential biomarker for the consumption of these food products. |
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CAS Number | 28463-30-1 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C42H47O23 |
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IUPAC name | 3-[(6-{[(3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium |
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InChI Identifier | InChI=1S/C42H46O23/c1-15-29(49)39(65-28(48)7-4-16-2-5-18(44)6-3-16)37(57)40(59-15)58-14-27-32(52)34(54)36(56)42(64-27)62-25-12-20-23(60-38(25)17-8-21(46)30(50)22(47)9-17)10-19(45)11-24(20)61-41-35(55)33(53)31(51)26(13-43)63-41/h2-12,15,26-27,29,31-37,39-43,49,51-57H,13-14H2,1H3,(H4-,44,45,46,47,48,50)/p+1 |
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InChI Key | HYLOPHQDODSUIK-UHFFFAOYSA-O |
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Isomeric 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(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O |
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Average Molecular Weight | 919.8088 |
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Monoisotopic Molecular Weight | 919.25081281 |
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Classification |
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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
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- O-glycosyl compound
- Disaccharide
- Glycosyl compound
- 1-benzopyran
- Benzopyran
- Benzenetriol
- Pyrogallol derivative
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Oxane
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Polyol
- 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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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 54.84%; H 5.15%; O 40.01% | DFC |
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Melting Point | Mp 194-196 dec. (chloride) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | splash10-00di-0100000009-8d51cb06abcb0b9707d4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-0200000009-67ebafa30a566367aeb1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-6900000202-586d8287d5720a9ef299 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1200000009-221d9824acfa54cf08fc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00or-4500000009-08fafd204c875fe61df1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abc-9100000000-dc962fe73a0c34a242d6 | 2016-08-03 | 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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | OJK56-Z:BFM84-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | NASUNIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00006893 |
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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 | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | CMR96-N:BFM84-B |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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antioxidant | 22586 | A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. | DUKE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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