Marvin 08201012242D 57 62 0 0 0 0 999 V2000 -0.2500 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 1.3188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1079 1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 0.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8223 0.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5368 0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 0.0812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1079 -0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 1.3188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5368 2.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2513 1.3188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6789 0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -1.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3934 -1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -1.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2500 -1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -2.8625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6789 -3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -2.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2500 -2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -2.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1079 -3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 -2.4500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0368 2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 2.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 2.5563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4658 1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 2.5563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6092 2.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 1.3188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1802 2.9688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1802 3.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 1.7313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6092 1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 0.0813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 4 1 0 0 0 0 15 2 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 12 4 1 0 0 0 0 4 5 2 0 0 0 0 5 13 1 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 41 2 0 0 0 0 11 42 2 0 0 0 0 42 41 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 19 17 1 0 0 0 0 18 17 1 0 0 0 0 18 24 1 0 0 0 0 24 20 1 0 0 0 0 20 22 1 0 0 0 0 22 19 1 0 0 0 0 19 28 1 6 0 0 0 20 21 1 6 0 0 0 22 23 1 1 0 0 0 24 26 1 1 0 0 0 26 25 2 0 0 0 0 26 27 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 37 1 0 0 0 0 37 33 1 0 0 0 0 33 35 1 0 0 0 0 35 31 1 0 0 0 0 31 32 1 6 0 0 0 33 34 1 6 0 0 0 35 36 1 1 0 0 0 37 39 1 1 0 0 0 39 38 2 0 0 0 0 39 40 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 45 44 1 1 0 0 0 50 45 1 0 0 0 0 45 46 1 0 0 0 0 50 47 1 0 0 0 0 46 49 1 0 0 0 0 49 52 1 0 0 0 0 52 47 1 0 0 0 0 47 48 1 1 0 0 0 49 55 1 1 0 0 0 50 51 1 6 0 0 0 52 53 1 6 0 0 0 55 54 2 0 0 0 0 55 56 1 0 0 0 0 3 57 1 0 0 0 0 M CHG 3 27 -1 40 -1 56 -1 M END > CHEBI:58678 > luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate > A tricarboxylic acid trianion that is the tricarboxylate anion of luteolin 7-O-[(β-D-glucosyluronic acid)-(1→2)-(β-D-glucosiduronic acid)] 4'-O-β-D-glucosiduronic acid; major species at pH 7.3. > 3 > C33H31O24 > 811.58480 > 811.12217 > -3 > O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O > InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1 > AEYXZGCDWDUIKX-OFFAAIFBSA-K > LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2 $$$$