ChEBI Mrv0541 06041414042D 48 51 0 0 1 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 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 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0001 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 38 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 9 7 1 0 0 0 0 10 1 1 0 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 1 0 0 0 12 17 1 0 0 0 0 13 2 1 0 0 0 0 9 13 1 0 0 0 0 10 27 1 1 0 0 0 13 14 2 0 0 0 0 15 8 1 0 0 0 0 5 15 1 0 0 0 0 16 7 1 0 0 0 0 4 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 24 25 1 0 0 0 0 29 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 36 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 36 34 2 0 0 0 0 32 33 2 0 0 0 0 34 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 40 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 47 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 45 44 1 0 0 0 0 47 45 2 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 M CHG 1 48 -1 M END > CHEBI:77805 > enterobactin(1-) > A phenolate anion that is the conjugate base of enterobactin, obtained by deprotonation of one of the phenolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). > 3 > enterobactin > 2-({(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}carbamoyl)-6-hydroxyphenolate > C30H26N3O15 > 668.53910 > 668.13694 > -1 > Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2[O-])NC(=O)c2cccc(O)c2O)c1O > InChI=1S/C30H27N3O15/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)/p-1/t16-,17-,18-/m0/s1 > SERBHKJMVBATSJ-BZSNNMDCSA-M $$$$