CHEBI:134344 - ergothioneine(1+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ergothioneine(1+)
ChEBI ID CHEBI:134344
Definition An α-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. 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 Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C9H16N3O2S
Net Charge +1
Average Mass 230.309
Monoisotopic Mass 230.09577
InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-O
SMILES C=1([NH+]=C(NC1)S)C[C@@H](C(=O)[O-])[N+](C)(C)C
ChEBI Ontology
Outgoing ergothioneine(1+) (CHEBI:134344) is a α-amino-acid cation (CHEBI:33719)
ergothioneine(1+) (CHEBI:134344) is conjugate acid of ergothioneine (CHEBI:4828)
Incoming ergothioneine (CHEBI:4828) is conjugate base of ergothioneine(1+) (CHEBI:134344)
IUPAC Name
(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-3-ium-4-yl)-2-(trimethylazaniumyl)propanoate
Synonyms Sources
ergothioneine UniProt
ergothioneine cation ChEBI
Last Modified
03 April 2017