ChEBI Marvin 07150816342D 39 38 0 0 1 0 999 V2000 18.3251 -8.8907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5001 -8.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7383 -8.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3210 -7.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7292 -6.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3126 -6.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7209 -5.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5459 -5.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9584 -4.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9584 -6.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3064 -4.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0912 -8.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0840 -9.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5826 -8.9120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4076 -8.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1694 -8.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5867 -7.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1785 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5951 -6.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1868 -5.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3618 -5.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9493 -4.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9493 -6.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6013 -4.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8165 -8.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8237 -9.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7417 -9.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1660 -9.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6265 -9.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2812 -9.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5667 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7803 -10.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3410 -9.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1274 -10.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0677 -10.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7822 -10.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3655 -10.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9957 -9.6073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.4082 -10.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27 1 1 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 28 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 27 31 1 0 0 0 0 28 33 1 0 0 0 0 31 30 1 0 0 0 0 33 29 1 0 0 0 0 30 38 1 0 0 0 0 29 38 1 0 0 0 0 31 32 2 0 0 0 0 33 34 2 0 0 0 0 38 36 1 0 0 0 0 36 35 2 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEBI:18157 > aerobactin > 3 > CHEBI:13745; CHEBI:2499 > Aerobactin; (8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid > N(2),N(2)'-(3-carboxy-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysine) > C22H36N4O13 > 564.54040 > 564.22789 > 0 > CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O > InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1 > KDHHWXGBNUCREU-HOTGVXAUSA-N > 26198-65-2 > 26198-65-2 > C05554 > AEROBACTIN > Aerobactin > 17600077; 22716772; 23460907; 24664504; 26056379; 28654175; 28736222; 29618511; 29991301; 31032610; 31328596; 31847813; 32432457; 6456229 $$$$