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CHEBI:68841 - gadobutrol

ChEBI IDCHEBI:68841
ChEBI Namegadobutrol
Stars
DefinitionA gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI).
Last Modified14 November 2012
SubmitterSteve
DownloadsMolfile
FormulaC18H31GdN4O9
Net Charge0
Average Mass604.715
Monoisotopic Mass605.13321
SMILESO=C([O-])C[N+]12CC[N+]3(CC(=O)[O-])CC[N+]4([C@@H](CO)[C@@H](O)CO)CC[N+](CC(=O)[O-])(CC1)[Gd-]234
InChIInChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m0./s1
InChIKeyZPDFIIGFYAHNSK-YYLIZZNMSA-K
Wikipedia
Roles Classification
Application:
ChEBI Ontology
Outgoing Relation(s)
gadobutrol (CHEBI:68841) has role MRI contrast agent (CHEBI:37335)
gadobutrol (CHEBI:68841) is a gadolinium coordination entity (CHEBI:35730)
IUPAC Name 
rac-[2,2',2''-{10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-κ4N1,N4,N7,N10}triacetato(3−)]gadolinium
INNs  Source
gadobutrolKEGG DRUG
gadobutrolWHO MedNet
gadobutrolWHO MedNet
gadobutrolumWHO MedNet
Synonyms  Source
Gd-DO3A-butriolChemIDplus
Gadolinium-DO3A-butriolChemIDplus
Brand Name  Source
GadavistKEGG DRUG
Manual XrefsDatabases
D07420KEGG DRUG
DB06703DrugBank
US2007202047Patent
HMDB0015649HMDB
GadobutrolWikipedia
Registry NumbersSources
Reaxys:15557943Reaxys
CAS:770691-21-9ChemIDplus
Citations