Fe(III)-enterobactin

Properties Image MNX_ID MNXM730708 reference chebi:28199 formula C30H21FeN3O15 global charge -3 mol weight 719.349 InChIKey NGILTSZTOFYVBF-UVJOBNTFSA-H InChI 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 SMILES O=C1N[C@H]2COC(=O)[C@@H]3COC(=O)[C@H](COC2=O)NC(=O)C2=C4O[Fe-3]56(OC7=CC=CC1=C7O5)(OC1=CC=CC(=C1O6)C(=O)N3)OC4=CC=C2 MNX internals InChI (mnx) InChI=1/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/t16-,17-,18-;/m0./s1 SMILES (mnx) [CH:1]1=[CH:4][C:13]([C:25](=[N:31][C@H:16]2[CH2:10][O:46][C:29](=[O:44])[C@@H:18]([N:33]=[C:27]([C:15]3=[C:24]([OH:39])[C:21]([OH:36])=[CH:9][CH:3]=[CH:6]3)[OH:42])[CH2:12][O:48][C:30](=[O:45])[C@@H:17]([N:32]=[C:26]([C:14]3=[C:23]([OH:38])[C:20]([OH:35])=[CH:8][CH:2]=[CH:5]3)[OH:41])[CH2:11][O:47][C:28]2=[O:43])[OH:40])=[C:22]([OH:37])[C:19]([OH:34])=[CH:7]1.[Fe+3:49]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 9 in models (compartimentalized) 2