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CHEBI:31642 - gadodiamide hydrate

ChEBI IDCHEBI:31642
ChEBI Namegadodiamide hydrate
Stars
DefinitionThe hydrate of gadodiamide.
Last Modified3 August 2014
DownloadsMolfile
FormulaC16H26GdN5O8.H2O
Net Charge0
Average Mass591.676
Monoisotopic Mass592.11281
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.[H]O[H]
InChIInChI=1S/C16H29N5O8.Gd.H2O/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);;1H2/q;+3;/p-3
InChIKeyXPCLDSMKWNNKOM-UHFFFAOYSA-K
ChEBI Ontology
Outgoing Relation(s)
gadodiamide hydrate (CHEBI:31642) has part gadodiamide (CHEBI:37333)
gadodiamide hydrate (CHEBI:31642) is a gadolinium coordination entity (CHEBI:35730)
gadodiamide hydrate (CHEBI:31642) is a hydrate (CHEBI:35505)
IUPAC Name 
[N,N-bis(2-{[(carboxy-κO)methyl][2-(methylamino)-2-(oxo-κO)ethyl]amino-κN}ethyl)glycinato(3−)-κ2N,O]gadolinium—water (1/1)
INNs  Source
gadodiamidaChemIDplus
gadodiamidumChemIDplus
Synonyms  Source
Gadodiamide hydrateKEGG COMPOUND
GadodiamideKEGG COMPOUND
gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate—water (1/1)IUPAC
gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrateIUPAC
Brand Name  Source
OmniscanKEGG DRUG
Manual XrefsDatabases
C13106KEGG COMPOUND
D01645KEGG DRUG
DB00225DrugBank
Registry NumbersSources
Gmelin:898533Gmelin
CAS:122795-43-1KEGG COMPOUND
CAS:122795-43-1ChemIDplus