CHEBI:85413 - 5-hydroxyectoine zwitterion

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5-hydroxyectoine zwitterion
ChEBI ID CHEBI:85413
Definition An 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.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C6H10N2O3
Net Charge 0
Average Mass 158.15520
Monoisotopic Mass 158.06914
InChI InChI=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
InChIKey KIIBBJKLKFTNQO-WHFBIAKZSA-N
SMILES CC1=[NH+][C@@H]([C@@H](O)CN1)C([O-])=O
ChEBI Ontology
Outgoing 5-hydroxyectoine zwitterion (CHEBI:85413) is a iminium betaine (CHEBI:35285)
5-hydroxyectoine zwitterion (CHEBI:85413) is tautomer of 5-hydroxyectoine (CHEBI:49432)
Incoming 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
Synonym Source
5-hydroxyectoine UniProt
Citation Waiting for Citations Type Source
17636255 PubMed citation SUBMITTER
Last Modified
21 May 2015