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CHEBI:85413 - 5-hydroxyectoine zwitterion

ChEBI IDCHEBI:85413
ChEBI Name5-hydroxyectoine zwitterion
Stars
DefinitionAn iminium betaine resulting from a transfer of a proton from the carboxy group to the imino group of 5-hydroxyectoine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified21 May 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC6H10N2O3
Net Charge0
Average Mass158.157
Monoisotopic Mass158.06914
SMILESCC1=[NH+][C@H](C(=O)[O-])[C@@H](O)CN1
InChIInChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
InChIKeyKIIBBJKLKFTNQO-WHFBIAKZSA-N
ChEBI Ontology
Outgoing Relation(s)
5-hydroxyectoine zwitterion (CHEBI:85413) is a iminium betaine (CHEBI:35285)
5-hydroxyectoine zwitterion (CHEBI:85413) is tautomer of 5-hydroxyectoine (CHEBI:49432)
Incoming Relation(s)
5-hydroxyectoine (CHEBI:49432) is tautomer of 5-hydroxyectoine zwitterion (CHEBI:85413)
IUPAC Name 
(5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate
UniProt Name  Source
5-hydroxyectoineUniProt
Citations