2-Descarboxy-betanidin

Properties Image MNX_ID MNXM14235 reference chebi:81320 formula C17H17N2O6 global charge 1 mol weight 345.331 InChIKey GHQCCRRSVBDNAW-LBPRGKRZSA-O InChI InChI=1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25)/p+1/t12-/m0/s1 SMILES O=C(O)C1=C/C(=C/C=[N+]2\CCC3=C2C=C(O)C(O)=C3)C[C@@H](C(=O)O)N1 MNX internals InChI (mnx) InChI=1/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25)/t12-/m0/s1 SMILES (mnx) [CH:1]([CH:3]=[N+:19]1[CH2:4][CH2:2][C:10]2=[CH:7][C:14]([O-:20])=[C:15]([OH:21])[CH:8]=[C:13]21)=[C:9]1[CH:5]=[C:11]([C:16](=[O:22])[OH:23])[NH:18][C@H:12]([C:17](=[O:24])[OH:25])[CH2:6]1

Parent-child relations graph

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