Marvin 09040811372D 67 72 0 0 0 0 999 V2000 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 -0.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -2.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 55 1 1 0 0 0 1 2 1 0 0 0 0 2 43 1 6 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 1 0 0 0 2 5 1 0 0 0 0 5 31 1 1 0 0 0 6 4 1 0 0 0 0 5 6 1 0 0 0 0 6 19 1 6 0 0 0 7 9 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 11 10 2 0 0 0 0 10 12 1 0 0 0 0 15 11 1 0 0 0 0 12 17 2 0 0 0 0 15 13 2 0 0 0 0 17 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 21 20 2 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 29 25 2 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 35 1 0 0 0 0 35 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 41 2 0 0 0 0 37 34 1 0 0 0 0 35 36 2 0 0 0 0 39 37 2 0 0 0 0 37 38 1 0 0 0 0 41 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 44 46 1 0 0 0 0 44 45 2 0 0 0 0 48 46 1 0 0 0 0 47 46 2 0 0 0 0 47 53 1 0 0 0 0 51 48 2 0 0 0 0 53 49 2 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 58 57 2 0 0 0 0 58 59 1 0 0 0 0 61 59 1 0 0 0 0 60 59 2 0 0 0 0 60 64 1 0 0 0 0 66 61 2 0 0 0 0 64 62 2 0 0 0 0 62 66 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 M END > CHEBI:18082 > 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose > A galloyl-β-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. > 3 > CHEBI:477; CHEBI:11132; CHEBI:18854 > Pentagalloylglucose; Pentagalloyl-beta-D-glucose; penta-O-galloyl-beta-D-glucose; penta-O-galloyl-beta-D-glucopyranose; beta-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate); beta-1,2,3,4,6-pentagalloylglucose; 1,2,3,4,6-Pgg; 1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose; 1,2,3,4,6-pentagalloyl-beta-D-glucose; 1,2,3,4,6-pentagalloyl-beta-D-glucopyranoside; 1,2,3,4,6-pentagalloyl-beta-D-glucopyranose; 1,2,3,4,6-penta-O-galloyl-beta-D-glucoside; 1,2,3,4,6-penta-O-galloyl-beta-D-glucose; 1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranoside; 1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose > 1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose > C41H32O26 > 940.67720 > 940.11818 > 0 > Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 > InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 > QJYNZEYHSMRWBK-NIKIMHBISA-N > 79674 > 14937-32-7 > 14937-32-7 > C04576 > C00002933 > 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC > 14609132; 15105050; 16253226; 17015965; 17141590; 18386256; 18622905; 19374853; 19457098; 19576177; 20369791; 20606300; 21085110; 21173176; 24404334; 29472861; 30760754; 32957961 $$$$