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CHEBI:61028 - DOTA

ChEBI IDCHEBI:61028
ChEBI NameDOTA
Stars
DefinitionAn azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group.
Last Modified12 November 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC16H28N4O8
Net Charge0
Average Mass404.420
Monoisotopic Mass404.19071
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyWDLRUFUQRNWCPK-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Roles:
chelator  A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
copper chelator  A chelator that is any compound containing a ligand (typically organic) which is able to form a bond to a central copper atom at two or more points.
ChEBI Ontology
Outgoing Relation(s)
DOTA (CHEBI:61028) has parent hydride 1,4,7,10-tetraazacyclododecane (CHEBI:37391)
DOTA (CHEBI:61028) has role chelator (CHEBI:38161)
DOTA (CHEBI:61028) has role copper chelator (CHEBI:166831)
DOTA (CHEBI:61028) is a azamacrocycle (CHEBI:52898)
Incoming Relation(s)
(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA (CHEBI:63643) has functional parent DOTA (CHEBI:61028)
(S)-2-(4-nitrobenzyl)-DOTA (CHEBI:42034) has functional parent DOTA (CHEBI:61028)
(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA (CHEBI:42122) has functional parent DOTA (CHEBI:61028)
IUPAC Name 
2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acid
INNs  Source
tetraxetanWHO MedNet
tetraxetánWHO MedNet
tétraxétanWHO MedNet
tetraxetanumWHO MedNet
Synonyms  Source
1,4,7,10-DotaChemIDplus
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acidChemIDplus
1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acidChemIDplus
2,2',2',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic acidChemIDplus
DOTA acidChemIDplus
Manual XrefsDatabases
D06092KEGG DRUG
DOTA_(chelator)Wikipedia
Registry NumbersSources
Reaxys:1186987Reaxys
CAS:60239-18-1ChemIDplus
Citations