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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2878 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5734 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8590 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0023 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7168 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4312 -0.8251 0.0000 C 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 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 1.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2877 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5766 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4343 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7166 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0055 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1454 0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8633 0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5742 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 0.8077 0.0000 C 0 0 0 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 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1149 1 6 0 0 0 2 1 1 0 0 0 0 2117 1 1 0 0 0 2 3 1 0 0 0 0 3 7 1 6 0 0 0 3 4 1 0 0 0 0 4 8 1 1 0 0 0 1 5 1 0 0 0 0 5 9 1 1 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7101 1 0 0 0 0 48 8 1 0 0 0 0 9 23 1 0 0 0 0 24 10 1 0 0 0 0 12 10 1 0 0 0 0 24 11 1 0 0 0 0 28 11 1 0 0 0 0 12 13 1 1 0 0 0 14 12 1 0 0 0 0 29 13 1 6 0 0 0 14 16 1 1 0 0 0 28 14 1 0 0 0 0 28 15 1 1 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 17 20 1 0 0 0 0 29 19 1 1 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 24 23 1 6 0 0 0 24 26 1 1 0 0 0 26 25 1 0 0 0 0 26 27 2 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 37 30 1 0 0 0 0 32 31 1 0 0 0 0 32 35 1 1 0 0 0 33 32 1 0 0 0 0 37 33 1 0 0 0 0 33 36 1 1 0 0 0 37 34 1 1 0 0 0 34 40 1 1 0 0 0 34 39 1 0 0 0 0 39 38 1 0 0 0 0 41 48 1 1 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 6 0 0 0 43 44 1 0 0 0 0 43 87 1 1 0 0 0 45 44 1 0 0 0 0 44 54 1 6 0 0 0 46 45 1 0 0 0 0 45 49 1 6 0 0 0 49 52 1 0 0 0 0 52 50 2 0 0 0 0 52 51 1 0 0 0 0 52 53 1 0 0 0 0 54 58 1 0 0 0 0 58 55 2 0 0 0 0 60 56 1 0 0 0 0 56 69 1 0 0 0 0 69 57 1 0 0 0 0 57 58 1 0 0 0 0 62 59 1 0 0 0 0 59 60 1 0 0 0 0 61 62 1 0 0 0 0 65 61 1 0 0 0 0 66 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 67 66 1 0 0 0 0 67 68 1 0 0 0 0 69 70 1 6 0 0 0 74 71 2 0 0 0 0 76 72 1 0 0 0 0 72 85 1 0 0 0 0 85 73 1 0 0 0 0 73 74 1 0 0 0 0 87 74 1 0 0 0 0 78 75 1 0 0 0 0 75 76 1 0 0 0 0 77 78 1 0 0 0 0 81 77 1 0 0 0 0 82 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 83 82 1 0 0 0 0 83 84 1 0 0 0 0 85 86 1 1 0 0 0 91 88 2 0 0 0 0 93 89 1 0 0 0 0 89100 1 0 0 0 0 100 90 1 0 0 0 0 90 91 1 0 0 0 0 116 91 1 0 0 0 0 95 92 1 0 0 0 0 92 93 1 0 0 0 0 94 95 1 0 0 0 0 98 94 1 0 0 0 0 99 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 101102 2 0 0 0 0 103101 1 0 0 0 0 115103 1 0 0 0 0 106104 1 0 0 0 0 104115 1 0 0 0 0 108105 1 0 0 0 0 105106 1 0 0 0 0 107108 1 0 0 0 0 111107 1 0 0 0 0 112109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 113112 1 0 0 0 0 113114 1 0 0 0 0 115116 1 6 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 120118 1 0 0 0 0 132120 1 0 0 0 0 123121 1 0 0 0 0 121132 1 0 0 0 0 125122 1 0 0 0 0 122123 1 0 0 0 0 124125 1 0 0 0 0 128124 1 0 0 0 0 129126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 130129 1 0 0 0 0 130131 1 0 0 0 0 132133 1 1 0 0 0 133137 1 0 0 0 0 137134 2 0 0 0 0 139135 1 0 0 0 0 135148 1 0 0 0 0 148136 1 0 0 0 0 136137 1 0 0 0 0 141138 1 0 0 0 0 138139 1 0 0 0 0 140141 1 0 0 0 0 144140 1 0 0 0 0 145142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 146145 1 0 0 0 0 146147 1 0 0 0 0 149152 1 0 0 0 0 152150 2 0 0 0 0 152151 1 0 0 0 0 152153 1 0 0 0 0 M CHG 1 21 -1 M CHG 1 25 -1 M CHG 1 51 -1 M CHG 1 53 -1 M CHG 1 151 -1 M CHG 1 153 -1 M END > CHEBI:58540 > (Kdo)2-lipid A(6-) (E. coli) > A carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions. > 3 > alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A (E. coli) > 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose > C110H196N2O39P2 > 2232.67080 > 2231.29234 > -6 > CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O > InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 > DIXUKJUHGLIZGU-OIPVZEHTSA-H $$$$