CHEBI:58515 - ectoine zwitterion

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ectoine zwitterion
ChEBI ID CHEBI:58515
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information eMolecules:36095718
Download Molfile XML SDF
Formula C6H10N2O2
Net Charge 0
Average Mass 142.15580
Monoisotopic Mass 142.07423
InChI InChI=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
InChIKey WQXNXVUDBPYKBA-YFKPBYRVSA-N
SMILES CC1=[NH+][C@@H](CCN1)C([O-])=O
ChEBI Ontology
Outgoing ectoine zwitterion (CHEBI:58515) is a zwitterion (CHEBI:27369)
ectoine zwitterion (CHEBI:58515) is tautomer of ectoine (CHEBI:27592)
Incoming ectoine (CHEBI:27592) is tautomer of ectoine zwitterion (CHEBI:58515)
IUPAC Name
(6S)-2-methyl-3,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate
Synonym Source
L-ectoine UniProt
Manual Xref Database
ECTOINE MetaCyc
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Last Modified
28 February 2017