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gadobutrol
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).

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05. Industrial Uses

			pharmaceutical [CHEBI:52217] (1978)

				diagnostic agent [CHEBI:33295] (53)

					diagnostic imaging agent [CHEBI:37334] (32)

						MRI contrast agent [CHEBI:37335] (9)

gadobutrol [CHEBI:68841] (1)

08. Chemical Category

			transition element molecular entity [CHEBI:33497] (536)

				f-block molecular entity [CHEBI:33677] (36)

					lanthanoid molecular entity [CHEBI:33775] (22)

						lanthanoid coordination entity [CHEBI:35728] (17)

								gadolinium coordination entity [CHEBI:35730] (13)

gadobutrol [CHEBI:68841] (1)

						gadolinium molecular entity [CHEBI:35729] (15)

							gadolinium coordination entity [CHEBI:35730] (13)

gadobutrol [CHEBI:68841] (1)

ChEBI Compound Accession Identifier:

[CHEBI:68841]

ChEBI Compound Description:

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).

ChEBI Compound Identification Number:

68841

ChEBI InChI Value:

"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"

ChEBI InChIKey Value:

ZPDFIIGFYAHNSK-YYLIZZNMSA-K

ChEBI Compound Name:

gadobutrol

ChEBI SMILES Value:

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

ChEBI Substance ID:

160645949

ChEBI URL:

ChEBI:68841

ChemSpider ID:

28536137

Ontomatica Chemical Accession Key (OnChAKey):

ZPDFIIGFYAHNSK_YYLIZZNMSA_K_000_000000

PubChem Compound ID:

70678987