CHEBI:145787 - quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside]

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside] ChEBI ID CHEBI:145787 ChEBI ASCII Name quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside] Definition A carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C36H36O20 Net Charge 0 Average Mass 788.664 Monoisotopic Mass 788.17999 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 SMILES [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)O)O)O)O)=O ChEBI Ontology Outgoing 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 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 Citation Type Source 29967287 PubMed citation SUBMITTER Last Modified 10 January 2020