Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:50:57 UTC |
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Update Date | 2016-11-09 01:18:13 UTC |
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Accession Number | CHEM026195 |
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Identification |
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Common Name | Quercetin 3-feruloyl-triglucoside |
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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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2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C43H50O26 |
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Average Molecular Mass | 982.842 g/mol |
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Monoisotopic Mass | 982.259 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; isoquercitin |
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SMILES | OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O |
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InChI Identifier | InChI=1S/C22H30O14.C21H20O12/c1-32-11-6-9(2-4-10(11)23)3-5-14(24)33-7-13-16(26)18(28)20(30)22(36-13)34-8-12-15(25)17(27)19(29)21(31)35-12;22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h2-6,12-13,15-23,25-31H,7-8H2,1H3;1-5,13,15,17-18,21-27,29-30H,6H2/b5-3+;/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-;13-,15-,17+,18-,21+/m11/s1 |
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InChI Key | XPLMPMNZBKCSDC-OFIFBVROSA-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 | - Flavonoid-3-o-glycoside
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Methoxyphenol
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Catechol
- Methoxybenzene
- Phenol ether
- Styrene
- Phenol
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Pyran
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Heteroaromatic compound
- Hemiacetal
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Polyol
- Oxacycle
- Carbonyl group
- Organic oxide
- Alcohol
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Not Available |
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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 | splash10-001i-0000000009-707ad9bb8748eaa8480a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000000009-707ad9bb8748eaa8480a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0000000009-707ad9bb8748eaa8480a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000000009-1e3f31c4cc77faff6715 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000000009-1e3f31c4cc77faff6715 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0000000009-1e3f31c4cc77faff6715 | 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 | HMDB0302888 |
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FooDB ID | FDB006690 |
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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 | 59696411 |
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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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