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CHEBI:58361 - diphthinate

ChEBI IDCHEBI:58361
ChEBI Namediphthinate
Stars
DefinitionAn amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3.
Last Modified14 August 2014
DownloadsMolfile
FormulaC13H22N4O4
Net Charge0
Average Mass298.343
Monoisotopic Mass298.16411
SMILESC[N+](C)(C)[C@@H](CCc1ncc(C[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10-/m0/s1
InChIKeyCBQVLMCHMFGPMX-UWVGGRQHSA-N
ChEBI Ontology
Outgoing Relation(s)
diphthinate (CHEBI:58361) is a amino-acid zwitterion (CHEBI:35238)
diphthinate (CHEBI:58361) is conjugate base of diphthine (CHEBI:18054)
Incoming Relation(s)
diphthine (CHEBI:18054) is conjugate acid of diphthinate (CHEBI:58361)
IUPAC Name 
(2S)-4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(trimethylazaniumyl)butanoate