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CHEBI:58515 - ectoine zwitterion

ChEBI IDCHEBI:58515
ChEBI Nameectoine zwitterion
Stars
DefinitionA zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen α to the carboxy group. The major species at pH 7.3.
Last Modified28 February 2017
DownloadsMolfile
FormulaC6H10N2O2
Net Charge0
Average Mass142.158
Monoisotopic Mass142.07423
SMILESCC1=[NH+][C@H](C(=O)[O-])CCN1
InChIInChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKeyWQXNXVUDBPYKBA-YFKPBYRVSA-N
ChEBI Ontology
Outgoing Relation(s)
ectoine zwitterion (CHEBI:58515) is a zwitterion (CHEBI:27369)
ectoine zwitterion (CHEBI:58515) is tautomer of ectoine (CHEBI:27592)
Incoming Relation(s)
ectoine (CHEBI:27592) is tautomer of ectoine zwitterion (CHEBI:58515)
IUPAC Name 
(6S)-2-methyl-3,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate
UniProt Name  Source
L-ectoineUniProt
Manual XrefsDatabases
ECTOINEMetaCyc