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CHEBI:144440 - quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside](2−)

Default Structure
ChEBI IDCHEBI:144440
ChEBI Namequercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside](2−)
Stars
ASCII Namequercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-)
DefinitionA flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside]. Identified in Fig. S20, peak 1
Last Modified10 January 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC36H34O20
Net Charge-2
Average Mass786.648
Monoisotopic Mass786.16544
SMILESO=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
InChIInChI=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/p-2/b6-2+/t22-,23-,26-,27-,29+,30+,31-,34-,35+,36+/m1/s1
InChIKeyASKKBFPSRBVOKI-NRZHIGSDSA-L
ChEBI Ontology
Outgoing Relation(s)
quercetin 3-O-[(6-O-caffeoyl-β-D-glucosyl)-(1→2)-β-D-glucoside](2−) (CHEBI:144440) is a flavonoid oxoanion (CHEBI:60038)
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)
Incoming Relation(s)
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)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-3-[(2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}-β-D-glucopyranosyl)oxy]-4-oxo-4H-chromene-5,7-bis(olate)
UniProt Name  Source
quercetin 3-O-[(6-O-[(E)-caffeoyl]-β-D-glucosyl)-(1→2)-β-D-glucoside]UniProt
Citations