DOTA (CHEBI:61028)

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ChEBI Name	DOTA

ChEBI ID	CHEBI:61028

Definition	An 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.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C16H28N4O8

Net Charge

Average Mass

404.41550

Monoisotopic Mass

404.19071

InChI

InChI=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)

InChIKey

WDLRUFUQRNWCPK-UHFFFAOYSA-N

SMILES

OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O

Roles Classification
Chemical Role(s):	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. chelator A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.

ChEBI Ontology
Outgoing	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	(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

Synonyms	Sources
1,4,7,10-Dota	ChemIDplus
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid	ChemIDplus
1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid	ChemIDplus
2,2',2',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic acid	ChemIDplus
DOTA acid	ChemIDplus

Last Modified

12 November 2020