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CHEBI:37333 - gadodiamide

ChEBI IDCHEBI:37333
ChEBI Namegadodiamide
Stars
DefinitionA non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI).
Last Modified20 April 2010
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC16H26GdN5O8
Net Charge0
Average Mass573.661
Monoisotopic Mass574.10224
SMILESCNC1=[O][Gd+3]234567[O]=C(NC)C[N]2(CC[N]3(CC[N]4(CC(=O)[O-]5)C1)CC(=O)[O-]6)CC(=O)[O-]7
InChIInChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
InChIKeyHZHFFEYYPYZMNU-UHFFFAOYSA-K
Wikipedia
Roles Classification
Application:
ChEBI Ontology
Outgoing Relation(s)
gadodiamide (CHEBI:37333) has role MRI contrast agent (CHEBI:37335)
gadodiamide (CHEBI:37333) is a gadolinium coordination entity (CHEBI:35730)
Incoming Relation(s)
gadodiamide hydrate (CHEBI:31642) has part gadodiamide (CHEBI:37333)
IUPAC Name 
[N,N-bis(2-{[(carboxy-κO)methyl][2-(methylamino)-2-(oxo-κO)ethyl]amino-κN}ethyl)glycinato(3−)-κ2N,O]gadolinium
Synonyms  Source
gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetateIUPAC
gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oateIUPAC
Manual XrefsDatabases
DB00225DrugBank
GadodiamideWikipedia
Registry NumbersSources
CAS:131410-48-5ChemIDplus