CHEBI:31642 - gadodiamide hydrate

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ChEBI Name gadodiamide hydrate
ChEBI ID CHEBI:31642
Definition The hydrate of gadodiamide.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C16H28GdN5O9
Net Charge 0
Average Mass 591.67000
Monoisotopic Mass 592.11281
InChI InChI=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
InChIKey XPCLDSMKWNNKOM-UHFFFAOYSA-K
SMILES [H]O[H].CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7
ChEBI Ontology
Outgoing 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 Sources
gadodiamida ChemIDplus
gadodiamidum ChemIDplus
Synonyms Sources
Gadodiamide KEGG COMPOUND
Gadodiamide hydrate KEGG COMPOUND
gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrate IUPAC
gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate—water (1/1) IUPAC
Brand Name Source
Omniscan KEGG DRUG
Manual Xrefs Databases
C13106 KEGG COMPOUND
D01645 KEGG DRUG
DB00225 DrugBank
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Registry Numbers Types Sources
122795-43-1 CAS Registry Number KEGG COMPOUND
122795-43-1 CAS Registry Number ChemIDplus
898533 Gmelin Registry Number Gmelin
Last Modified
04 August 2014