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CHEBI:62921 - (S,S,S)-nicotianamine monoanion

ChEBI IDCHEBI:62921
ChEBI Name(S,S,S)-nicotianamine monoanion
Stars
ASCII Name(S,S,S)-nicotianamine monoanion
DefinitionThe tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH.
Last Modified19 February 2014
SubmitterT. Berardini
DownloadsMolfile
FormulaC12H20N3O6
Net Charge-1
Average Mass302.307
Monoisotopic Mass302.13576
SMILES[NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1
InChIKeyKRGPXXHMOXVMMM-CIUDSAMLSA-M
ChEBI Ontology
Outgoing Relation(s)
(S,S,S)-nicotianamine monoanion (CHEBI:62921) is a tricarboxylic acid monoanion (CHEBI:36299)
(S,S,S)-nicotianamine monoanion (CHEBI:62921) is conjugate base of (S,S,S)-nicotianamine (CHEBI:17721)
Incoming Relation(s)
(S,S,S)-nicotianamine (CHEBI:17721) is conjugate acid of (S,S,S)-nicotianamine monoanion (CHEBI:62921)
IUPAC Names 
(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidine-2-carboxylate
(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate
Synonym  Source
(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylateIUPAC
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