Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:48:35 UTC |
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Update Date | 2022-03-07 02:56:54 UTC |
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HMDB ID | HMDB0041155 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside |
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Description | Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 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. Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside has been detected, but not quantified in, brassicas. This could make cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside. |
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Structure | OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+ |
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Synonyms | Not Available |
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Chemical Formula | C48H57O28 |
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Average Molecular Weight | 1081.9494 |
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Monoisotopic Molecular Weight | 1081.30363624 |
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IUPAC Name | 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)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-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)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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CAS Registry Number | 107480-92-2 |
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SMILES | OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+ |
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InChI Key | JSIMVXMJRFINRS-FPYGCLRLSA-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
- Anthocyanidin-5-o-glycoside
- Anthocyanin
- Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Cinnamic acid ester
- Cinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- 1-benzopyran
- Benzopyran
- Styrene
- Phenol ether
- Phenoxy compound
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- 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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 10V, Positive-QTOF | splash10-0mi2-3030900508-baa3466599be05dbd379 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 20V, Positive-QTOF | splash10-0a4s-1150610903-7fedf65c863fa9be6038 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 40V, Positive-QTOF | splash10-0a4s-0480800901-42456457af0226ec581a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 10V, Positive-QTOF | splash10-0592-3902100206-87931564009358b56557 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 20V, Positive-QTOF | splash10-06xt-5911110308-3293326dd2272315f9e4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside 40V, Positive-QTOF | splash10-0gdi-2800010509-fe7658d96585f6439c22 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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