vibriobactin

Properties Image MNX_ID MNXM13259 reference chebi:9973 formula C35H39N5O11 global charge 0 mol weight 705.721 InChIKey LLMKLMMXMOTPRU-YOAXHERRSA-N InChI InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1 SMILES C[C@@H]1OC(C2=C(O)C(O)=CC=C2)=N[C@H]1C(=O)NCCCN(CCCNC(=O)C1=CC=CC(O)=C1O)C(=O)[C@H]1N=C(C2=CC=CC(O)=C2O)O[C@@H]1C MNX internals InChI (mnx) InChI=1/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1 SMILES (mnx) [CH3:1][C@H:18]1[C@H:26]([C:32](=[N:37][CH2:15][CH2:7][CH2:17][N:40]([CH2:16][CH2:6][CH2:14][N:36]=[C:31]([C:20]2=[C:28]([OH:44])[C:23]([OH:41])=[CH:11][CH:3]=[CH:8]2)[OH:47])[C:35]([C@@H:27]2[C@@H:19]([CH3:2])[O:51][C:34]([C:22]3=[C:30]([OH:46])[C:25]([OH:43])=[CH:13][CH:5]=[CH:10]3)=[N:39]2)=[O:49])[OH:48])[N:38]=[C:33]([C:21]2=[C:29]([OH:45])[C:24]([OH:42])=[CH:12][CH:4]=[CH:9]2)[O:50]1

Parent-child relations graph

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