Ketcher 01102016162D 1 1.00000 0.00000 0 56 61 0 1 0 999 V2000 17.7907 -21.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6549 -21.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7943 -22.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5228 -21.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6623 -23.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5264 -22.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6513 -20.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3870 -21.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3943 -23.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6658 -24.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8012 -24.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8047 -25.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9401 -26.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0727 -25.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2080 -26.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3406 -25.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4759 -26.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6721 -26.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4787 -27.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3463 -27.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2108 -27.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6084 -25.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6141 -27.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9228 -21.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7230 -18.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8568 -18.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8568 -19.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7230 -20.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5891 -19.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5891 -18.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -18.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -20.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3209 -19.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3209 -18.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1871 -18.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0531 -16.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1871 -17.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0531 -18.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9191 -18.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9191 -17.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7852 -18.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -21.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7230 -21.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9910 -18.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1888 -20.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7852 -16.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1949 -21.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0636 -21.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3316 -21.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0698 -22.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3376 -22.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2066 -23.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9387 -23.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2126 -24.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -23.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4808 -24.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 2 7 1 6 0 0 6 9 1 6 0 0 5 10 1 1 0 0 4 8 1 1 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 11 12 1 0 0 0 12 18 2 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 17 19 1 0 0 0 16 17 2 0 0 0 21 15 2 0 0 0 16 15 1 0 0 0 17 22 1 0 0 0 19 23 1 0 0 0 1 24 1 1 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 25 30 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 31 34 1 0 0 0 29 32 1 0 0 0 31 30 1 0 0 0 34 35 1 0 0 0 37 35 2 0 0 0 36 37 1 0 0 0 35 38 1 0 0 0 38 39 2 0 0 0 36 40 2 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 32 42 2 0 0 0 28 43 1 0 0 0 26 44 1 0 0 0 33 45 1 0 0 0 40 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 48 50 1 0 0 0 49 51 1 0 0 0 50 52 1 0 0 0 51 52 1 0 0 0 48 24 1 6 0 0 50 53 1 1 0 0 52 54 1 6 0 0 51 55 1 1 0 0 47 45 1 1 0 0 55 56 1 0 0 0 M CHG 2 43 -1 44 -1 M END > CHEBI:144440 > quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-) > A 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 > 3 > quercetin 3-O-[(6-O-[(E)-caffeoyl]-beta-D-glucosyl)-(1->2)-beta-D-glucoside] > 2-(3,4-dihydroxyphenyl)-3-[(2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-beta-D-glucopyranosyl)oxy]-4-oxo-4H-chromene-5,7-bis(olate) > C36H34O20 > 786.649 > 786.16544 > -2 > [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 > 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/p-2/b6-2+/t22-,23-,26-,27-,29+,30+,31-,34-,35+,36+/m1/s1 > ASKKBFPSRBVOKI-NRZHIGSDSA-L > 29967287 $$$$