Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:18:46 UTC |
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Update Date | 2016-11-09 01:17:47 UTC |
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Accession Number | CHEM023818 |
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Identification |
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Common Name | Quercetin 3-(6''''-caffeylsophorotrioside) |
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Class | Small Molecule |
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Description | Not Available |
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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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3-[[2-O-[2-O-[6-O-(3,4-Dihydroxy-trans-cinnamoyl)-b-D-glucopyranosyl]-b-D-glucopyranosyl]-b-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavone | Generator | 3-[[2-O-[2-O-[6-O-(3,4-Dihydroxy-trans-cinnamoyl)-β-D-glucopyranosyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavone | Generator |
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Chemical Formula | C42H46O25 |
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Average Molecular Mass | 950.800 g/mol |
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Monoisotopic Mass | 950.233 g/mol |
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CAS Registry Number | 167638-64-4 |
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IUPAC Name | [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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SMILES | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1 |
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InChI Key | XXCKFJNPDRDYOK-CSMFWIJVSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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 | Flavonoid-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Flavonoid-3-o-glycoside
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Methoxyphenol
- M-dimethoxybenzene
- 1-benzopyran
- Dimethoxybenzene
- Benzopyran
- Styrene
- Phenol ether
- Methoxybenzene
- Anisole
- Phenoxy compound
- Catechol
- Phenol
- Pyranone
- Fatty acid ester
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Heteroaromatic compound
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Ether
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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 | splash10-0udi-0429805104-63a1158e56941a469d77 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0329502000-a9a260c0bba75c4b75ea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0937301000-f86d0bb6bed72eeb6b06 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0h01-0916422014-1c597ef6a331e1704cda | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0in9-0916201002-3a2354f4c8e30468f799 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fbc-0936100000-2b3116865673d80df1eb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000002-92ed4b0e3b03da48d612 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0009000009-9ff54c7419f1c425b374 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0009000000-58b2754f892c40f07699 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000000009-5b1ffcc3516cd39e9942 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-0005000009-d337d7a7c60c3418c732 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0019000001-62fdaf7471ee2969ac67 | 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 | HMDB0301872 |
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FooDB ID | FDB001554 |
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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 | 59696198 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 101929534 |
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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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