Gadobenic acid (INN)

Properties Image MNX_ID MNXM105276 reference keggD:D08018 formula C22H28GdN3O11 global charge 0 mol weight 667.726 InChIKey MXZROTBGJUUXID-UHFFFAOYSA-K InChI InChI=1S/C22H31N3O11.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/p-3 SMILES O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])C(COCC1=CC=CC=C1)C(=O)[O-].[Gd+3].[H+].[H+] MNX internals InChI (mnx) InChI=1/C22H31N3O11.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/t17?; SMILES (mnx) [CH:1]1=[CH:2][CH:4]=[C:16]([CH2:14][O:36][CH2:15][CH:17]([C:22](=[O:34])[OH:35])[N:25]([CH2:9][CH2:8][N:23]([CH2:6][CH2:7][N:24]([CH2:11][C:19](=[O:28])[OH:29])[CH2:12][C:20](=[O:30])[OH:31])[CH2:10][C:18](=[O:26])[OH:27])[CH2:13][C:21](=[O:32])[OH:33])[CH:5]=[CH:3]1.[Gd+3:37]

Parent-child relations graph

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