Marvin 08170917142D 45 48 0 0 1 0 999 V2000 0.0474 2.0602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0474 1.2315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6721 2.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 2.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 0.8133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3803 2.0602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7580 3.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 1.2315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6759 -0.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 3.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 0.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 2.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 3.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 4.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 4.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 3.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 4.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 3.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 5.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 1.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 4.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 2.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9480 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 2.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 0.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 0.8362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 45 1 6 0 0 0 3 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 6 11 1 1 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 31 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 6 8 1 0 0 0 0 23 28 1 0 0 0 0 25 31 1 0 0 0 0 39 40 1 0 0 0 0 11 44 1 0 0 0 0 21 44 1 0 0 0 0 7 4 1 0 0 0 0 10 45 1 0 0 0 0 M END > CHEBI:27395 > 1,2,6-tris-O-galloyl-beta-D-glucose > A galloyl-β-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. > 3 > CHEBI:649; CHEBI:18976 > 1-O,2-O,6-O-Trigalloyl-beta-D-glucose; 1,2,6-Trigalloylglucose > 1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose > C27H24O18 > 636.46870 > 636.09626 > 0 > O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O > InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 > LLENXGNWVNSBQG-VFTFQOQOSA-N > 4228809 > 79886-49-0 > C04360 $$$$