corynebactin

Properties Image MNX_ID MNXM16212 reference chebi:31432 formula C39H42N6O18 global charge 0 mol weight 882.789 InChIKey RCQTVEFBFUNTGM-BDVHUIKKSA-N InChI InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1 SMILES C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)C2=C(O)C(O)=CC=C2)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)C2=C(O)C(O)=CC=C2)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)C1=C(O)C(O)=CC=C1 MNX internals InChI (mnx) InChI=1/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1 SMILES (mnx) [CH3:1][C@@H:16]1[C@H:28]([N:43]=[C:25]([CH2:13][N:40]=[C:34]([C:19]2=[C:31]([OH:52])[C:22]([OH:46])=[CH:10][CH:4]=[CH:7]2)[OH:55])[OH:49])[C:37](=[O:58])[O:62][C@H:18]([CH3:3])[C@H:30]([N:45]=[C:27]([CH2:15][N:42]=[C:36]([C:21]2=[C:33]([OH:54])[C:24]([OH:48])=[CH:12][CH:6]=[CH:9]2)[OH:57])[OH:51])[C:39](=[O:60])[O:63][C@H:17]([CH3:2])[C@H:29]([N:44]=[C:26]([CH2:14][N:41]=[C:35]([C:20]2=[C:32]([OH:53])[C:23]([OH:47])=[CH:11][CH:5]=[CH:8]2)[OH:56])[OH:50])[C:38](=[O:59])[O:61]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0