Ketcher 01211916222D 1 1.00000 0.00000 0 81 87 0 1 0 999 V2000 -0.8661 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -6.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9280 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5264 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9280 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9280 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 4.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 3.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 6.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 5.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 5.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 5.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 6.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -6.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -8.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -8.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -9.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -7.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 38 1 1 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 6 2 0 0 0 9 7 1 0 0 0 10 1 1 0 0 0 10 8 1 0 0 0 8 11 2 0 0 0 9 12 1 1 0 0 12 17 1 0 0 0 13 2 1 0 0 0 9 13 1 0 0 0 10 27 1 1 0 0 13 14 2 0 0 0 15 8 1 0 0 0 5 15 1 0 0 0 16 7 1 0 0 0 4 16 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 24 2 0 0 0 22 25 2 0 0 0 22 26 1 0 0 0 24 25 1 0 0 0 29 27 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 28 36 1 0 0 0 29 31 2 0 0 0 30 32 1 0 0 0 36 34 2 0 0 0 32 33 2 0 0 0 34 33 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 40 38 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 39 47 1 0 0 0 40 42 2 0 0 0 41 43 1 0 0 0 43 44 2 0 0 0 45 44 1 0 0 0 47 45 2 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 50 49 1 0 0 0 58 49 1 0 0 0 58 55 1 0 0 0 55 52 1 0 0 0 52 54 1 0 0 0 54 50 1 0 0 0 50 51 1 6 0 0 52 53 1 6 0 0 54 59 1 1 0 0 55 56 1 1 0 0 56 57 1 0 0 0 49 24 1 1 0 0 61 60 1 0 0 0 69 60 1 0 0 0 69 66 1 0 0 0 66 63 1 0 0 0 63 65 1 0 0 0 65 61 1 0 0 0 61 62 1 6 0 0 63 64 1 6 0 0 65 70 1 1 0 0 66 67 1 1 0 0 67 68 1 0 0 0 60 43 1 1 0 0 72 71 1 0 0 0 80 71 1 0 0 0 80 77 1 0 0 0 77 74 1 0 0 0 74 76 1 0 0 0 76 72 1 0 0 0 72 73 1 6 0 0 74 75 1 6 0 0 76 81 1 1 0 0 77 78 1 1 0 0 78 79 1 0 0 0 71 32 1 1 0 0 M END > CHEBI:142960 > triglucosyl-enterobactin > 2 > triglucosyl-enterobactin > C48H57N3O30 > 1155.970 > 1155.30269 > 0 > C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC(=CC(=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O)=O)=O)NC(C6=C(C(=CC(=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)=O)=O > InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 > LXGNQOHOKDJICJ-DXZSBXLRSA-N > CPD-21581 > 15598734 $$$$