Ketcher 04191709572D 1 1.00000 0.00000 0 43 44 0 0 0 999 V2000 -0.8661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 2.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -0.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 1.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 1.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 0.5280 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 1.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -2.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 -1.9649 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 -3.9789 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -3.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -2.5000 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.4999 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 6 0 0 2 1 1 0 0 0 2 30 1 1 0 0 3 2 1 0 0 0 3 28 1 6 0 0 1 4 1 0 0 0 4 17 1 1 0 0 5 4 1 0 0 0 6 5 1 0 0 0 3 6 1 0 0 0 6 15 1 1 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 13 1 6 0 0 9 10 1 0 0 0 9 27 1 1 0 0 11 10 1 0 0 0 10 24 1 6 0 0 12 11 1 0 0 0 11 19 1 6 0 0 14 15 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 19 22 1 0 0 0 22 20 2 0 0 0 22 21 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 27 26 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 34 32 2 0 0 0 34 33 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 2 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 7 43 1 6 0 0 M CHG 5 21 -1 23 -1 33 -1 38 -1 42 1 M END > CHEBI:134350 > lipid A 4'-(2-aminoethyl diphosphate) oxoanion > A lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of any lipid A 4'-(2-aminoethyl diphosphate); major species at pH 7.3. > 3 > lipid A 4'-(2-aminoethyl diphosphate) oxoanions; lipid A 4'-(2-aminoethyl diphosphate) > C14H25N3O18P3R4 > 616.280 > 616.03460 > -3 > [C@H]1(OP(=O)([O-])OP(OCC[NH3+])([O-])=O)[C@H](O*)[C@@H](N*)[C@@H](O[C@@H]1CO)OC[C@@]2([C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])N*)O*)O)[H] $$$$