EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:31797 - gadopentetate dimeglumine

ChEBI IDCHEBI:31797
ChEBI Namegadopentetate dimeglumine
Stars
Last Modified4 December 2006
DownloadsMolfile
FormulaC14H20N3O10.2C7H17NO5.Gd
Net Charge0
Average Mass938.005
Monoisotopic Mass938.26032
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O.[Gd+3]
InChIInChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
InChIKeyLGMLJQFQKXPRGA-VPVMAENOSA-K
Roles Classification
Application:
ChEBI Ontology
Outgoing Relation(s)
gadopentetate dimeglumine (CHEBI:31797) has part gadopentetate (CHEBI:35778)
gadopentetate dimeglumine (CHEBI:31797) has role MRI contrast agent (CHEBI:37335)
gadopentetate dimeglumine (CHEBI:31797) is a gadolinium coordination entity (CHEBI:35730)
IUPAC Name 
gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate—1-deoxy-1-(methylamino)-D-glucitol (1:2)
Synonyms  Source
MagnevistChemIDplus
gadopentetate dimeglumineKEGG DRUG
gadopentetic acid dimeglumine saltChemIDplus
dimeglumine-gadolinium-dtpaChemIDplus
meglumine gadopentetateChemIDplus
diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelateChemIDplus
Manual XrefsDatabases
D01707KEGG DRUG
DB00789DrugBank
Registry NumbersSources
Gmelin:1500338Gmelin
CAS:86050-77-3ChemIDplus