pre-acinetobactin

Properties Image MNX_ID MNXM40130 reference metacycM:CPD-9989 formula C16H18N4O5 global charge 0 mol weight 346.343 InChIKey FCWIGDCVHNNXFS-RNCFNFMXSA-N InChI InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1 SMILES C[C@H]1OC(C2=CC=CC(O)=C2O)=N[C@@H]1C(=O)N(O)CCC1=CNC=N1 MNX internals InChI (mnx) InChI=1/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1 SMILES (mnx) [CH3:1][C@@H:9]1[C@@H:13]([C:16]([N:20]([CH2:6][CH2:5][C:10]2=[CH:7][N:17]=[CH:8][NH:18]2)[OH:24])=[O:23])[N:19]=[C:15]([C:11]2=[C:14]([OH:22])[C:12]([OH:21])=[CH:4][CH:2]=[CH:3]2)[O:25]1

Parent-child relations graph

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