CHEBI:31644 - gadoversetamide

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ChEBI Name gadoversetamide ChEBI ID CHEBI:31644 Definition A gadolinium coordination entity that consists of Gd3+ coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formulae C20H34GdN5O10 C20H34N5O10.Gd Net Charge 0 Average Mass 661.76166 Monoisotopic Mass 662.15468 InChI InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3 InChIKey HBEAOBRDTOXWRZ-UHFFFAOYSA-K SMILES [Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O Roles Classification Application(s): MRI contrast agent View more via ChEBI Ontology ChEBI Ontology Outgoing gadoversetamide (CHEBI:31644) has role MRI contrast agent (CHEBI:37335) gadoversetamide (CHEBI:31644) is a gadolinium coordination entity (CHEBI:35730) IUPAC Name gadolinium 8,11-bis(carboxylatomethyl)-14-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-6-oxo-2-oxa-5,8,11,14-tetraazahexadecan-16-oate Synonym Source gadoversetamide ChemIDplus Brand Name Source OptiMARK DrugBank Manual Xrefs Databases D01646 KEGG DRUG DB00538 DrugBank Gadoversetamide Wikipedia View more database links Registry Numbers Types Sources 11736544 Reaxys Registry Number Reaxys 131069-91-5 CAS Registry Number ChemIDplus 1701622 Gmelin Registry Number Gmelin Last Modified 18 November 2011