EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:145787 - quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside]
| Formula | C36H36O20 |
| Net Charge | 0 |
| Average Mass | 788.664 |
| Monoisotopic Mass | 788.17999 |
| SMILES | O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| InChI | InChI=1S/C36H36O20/c37-11-22-26(45)30(49)34(56-35-31(50)29(48)27(46)23(54-35)12-51-24(44)6-2-13-1-4-16(39)18(41)7-13)36(53-22)55-33-28(47)25-20(43)9-15(38)10-21(25)52-32(33)14-3-5-17(40)19(42)8-14/h1-10,22-23,26-27,29-31,34-43,45-46,48-50H,11-12H2/b6-2+/t22-,23-,26-,27-,29+,30+,31-,34-,35+,36+/m1/s1 |
| InChIKey | ASKKBFPSRBVOKI-NRZHIGSDSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside] (CHEBI:145787) has functional parent trans-caffeic acid (CHEBI:16433) |
| quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside] (CHEBI:145787) has functional parent quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside (CHEBI:32082) |
| quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside] (CHEBI:145787) is a carboxylic ester (CHEBI:33308) |
| quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside] (CHEBI:145787) is a tetrahydroxyflavone (CHEBI:38684) |
| quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside] (CHEBI:145787) is conjugate acid of quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside](2−) (CHEBI:144440) |
| Incoming Relation(s) |
| quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside](2−) (CHEBI:144440) is conjugate base of quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside] (CHEBI:145787) |
| IUPAC Name |
|---|
| 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}-β-D-glucopyranoside |
| Citations |
|---|