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CHEBI:134344 - ergothioneine(1+)

ChEBI IDCHEBI:134344
ChEBI Nameergothioneine(1+)
Stars
DefinitionAn 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.).
Last Modified3 April 2017
SubmitterAnne Morgat
DownloadsMolfile
FormulaC9H16N3O2S
Net Charge+1
Average Mass230.313
Monoisotopic Mass230.09577
SMILESC[N+](C)(C)[C@@H](Cc1cnc(S)[nH+]1)C(=O)[O-]
InChIInChI=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
InChIKeySSISHJJTAXXQAX-ZETCQYMHSA-O
ChEBI Ontology
Outgoing Relation(s)
ergothioneine(1+) (CHEBI:134344) is a α-amino-acid cation (CHEBI:33719)
ergothioneine(1+) (CHEBI:134344) is conjugate acid of ergothioneine (CHEBI:4828)
Incoming Relation(s)
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
Synonym  Source
ergothioneine cationChEBI
UniProt Name  Source
ergothioneineUniProt