Ketcher 07122210282D 1 1.00000 0.00000 0 52 60 0 1 0 999 V2000 0.0000 -2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -2.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -0.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -0.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -1.8165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -1.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 -0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 0.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1469 1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -3.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -3.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -5.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -5.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -6.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -4.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -4.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -5.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -2.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -5.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -3.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -5.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -3.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -6.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -6.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -6.9038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -3.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44 1 1 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 6 9 2 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 20 12 1 0 0 0 18 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 18 20 1 0 0 0 19 21 2 0 0 0 20 46 2 0 0 0 21 46 1 0 0 0 30 22 1 0 0 0 23 22 2 0 0 0 24 22 1 0 0 0 25 23 1 0 0 0 23 26 1 0 0 0 27 24 2 0 0 0 25 28 1 0 0 0 29 27 1 0 0 0 29 25 2 0 0 0 31 30 2 0 0 0 30 48 1 0 0 0 32 33 1 0 0 0 51 32 1 0 0 0 41 33 1 0 0 0 49 50 1 1 0 0 49 34 1 0 0 0 49 35 1 0 0 0 34 36 2 0 0 0 34 45 1 0 0 0 35 43 1 0 0 0 39 37 1 0 0 0 45 37 1 0 0 0 38 51 1 0 0 0 38 40 2 0 0 0 43 38 1 0 0 0 39 47 1 1 0 0 39 41 1 0 0 0 51 44 1 0 0 0 41 42 2 0 0 0 39 14 1 0 0 0 49 48 1 0 0 0 51 52 1 1 0 0 11 13 1 0 0 0 12 11 1 0 0 0 28 11 1 0 0 0 26 11 1 0 0 0 7 11 1 0 0 0 10 11 1 0 0 0 M CHG 1 11 -3 M END > CHEBI:28199 > ferrienterobactin(3-) > Iron (Fe3+) siderophore > 3 > CHEBI:21133; CHEBI:144426; CHEBI:4993 > ferrienterochelin; ferrienterobactin; ferric-enterobactin; ferric enterobactin; FeEnt; Fe-enterobactin; Fe(III)-enterobactin; [Fe(ent)](3-) > {N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato]}ferrate(3-); {N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato](6-)}ferrate(3-) > C30H21FeN3O15 > 719.351 > 719.03385 > -3 > [H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)C1=C4O[Fe-3]56(OC7=CC=CC(=C7O5)C(=O)N2)(OC4=CC=C1)OC1=CC=CC(=C1O6)C(=O)N3 > InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1 > NGILTSZTOFYVBF-UVJOBNTFSA-H > 61481-53-6 > 2494246 > 61481-53-6 > C06230 > FERRIC-ENTEROBACTIN-COMPLEX > 12655062; 21842211; 23905838; 24981231; 30135989; 32098871; 16819888; 28956921; 31413254; 9852016 $$$$