triacetylfusarinine C

Properties Image MNX_ID MNXM62873 reference metacycM:CPD-22377 formula C39H57FeN6O15 global charge 0 mol weight 905.757 InChIKey UIVTVLVVAXJPKM-IJGXQDLJSA-N InChI InChI=1S/C39H57N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q-3;+3/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1 SMILES CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC/C(C)=C\C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC/C(C)=C\C2=[O+]4)O5)C(=[O+]6)/C=C(/C)CCOC1=O MNX internals InChI (mnx) InChI=1/C39H57N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q-3;+3/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1 SMILES (mnx) [CH3:1]/[C:25]1=[CH:22]/[C:34](=[O:49])[N:43]([O-:55])[CH2:16][CH2:7][CH2:10][C@H:32]([N:41]=[C:29]([CH3:5])[OH:47])[C:38](=[O:53])[O:59][CH2:20][CH2:14]/[C:26]([CH3:2])=[CH:24]\[C:36](=[O:51])[N:45]([O-:57])[CH2:18][CH2:9][CH2:12][C@H:33]([N:42]=[C:30]([CH3:6])[OH:48])[C:39](=[O:54])[O:60][CH2:21][CH2:15]/[C:27]([CH3:3])=[CH:23]\[C:35](=[O:50])[N:44]([O-:56])[CH2:17][CH2:8][CH2:11][C@H:31]([N:40]=[C:28]([CH3:4])[OH:46])[C:37](=[O:52])[O:58][CH2:19][CH2:13]1.[Fe+3:61]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 1