Herdmanine D

Properties Image MNX_ID MNXM105535 reference chebi:69269 formula C18H15BrN2O5 global charge 0 mol weight 419.231 InChIKey PKFPVOPFIFUXPW-AWEZNQCLSA-N InChI InChI=1S/C18H15BrN2O5/c19-13-7-15-11(6-16(13)22)12(8-21-15)18(25)26-10-3-1-9(2-4-10)5-14(20)17(23)24/h1-4,6-8,14,21-22H,5,20H2,(H,23,24)/t14-/m0/s1 SMILES N[C@@H](CC1=CC=C(OC(=O)C2=CNC3=C2C=C(O)C(Br)=C3)C=C1)C(=O)O MNX internals InChI (mnx) InChI=1/C18H15BrN2O5/c19-13-7-15-11(6-16(13)22)12(8-21-15)18(25)26-10-3-1-9(2-4-10)5-14(20)17(23)24/h1-4,6-8,14,21-22H,5,20H2,(H,23,24)/t14-/m0/s1 SMILES (mnx) [CH:1]1=[CH:3][C:10]([O:26][C:18]([C:12]2=[CH:8][NH:21][C:15]3=[CH:7][C:13]([Br:19])=[C:16]([OH:22])[CH:6]=[C:11]23)=[O:25])=[CH:4][CH:2]=[C:9]1[CH2:5][C@@H:14]([C:17](=[O:23])[OH:24])[NH2:20]

Parent-child relations graph

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