CHEBI:68841 - gadobutrol

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ChEBI Name gadobutrol
ChEBI ID CHEBI:68841
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C18H31GdN4O9
Net Charge 0
Average Mass 604.71000
Monoisotopic Mass 605.13321
InChI InChI=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
InChIKey ZPDFIIGFYAHNSK-YYLIZZNMSA-K
SMILES OC[C@H](O)[C@H](CO)[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O
Roles Classification
Application(s): MRI contrast agent

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ChEBI Ontology
Outgoing 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 Sources
gadobutrol WHO MedNet
gadobutrol WHO MedNet
gadobutrol KEGG DRUG
gadobutrolum WHO MedNet
Synonyms Sources
Gadolinium-DO3A-butriol ChemIDplus
Gd-DO3A-butriol ChemIDplus
Brand Name Source
Gadavist KEGG DRUG
Manual Xrefs Databases
D07420 KEGG DRUG
DB06703 DrugBank
Gadobutrol Wikipedia
HMDB0015649 HMDB
US2007202047 Patent
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Registry Numbers Types Sources
15557943 Reaxys Registry Number Reaxys
770691-21-9 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
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Last Modified
14 November 2012