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ergothioneine(1+)

Go to external page http://purl.obolibrary.org/obo/CHEBI_134344

An alpha-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.).

Term info

Label

ergothioneine(1+)

Synonyms
  • (2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-3-ium-4-yl)-2-(trimethylazaniumyl)propanoate
Subsets

3_STAR

IUPAC NAME
(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-3-ium-4-yl)-2-(trimethylazaniumyl)propanoate [ IUPAC ]

charge

+1

formula

C9H16N3O2S

has obo namespace

chebi_ontology

has related synonym

ergothioneine, ergothioneine cation

id

CHEBI:134344

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

mass

230.309

monoisotopicmass

230.09577

smiles

C=1([NH+]=C(NC1)S)C[C@@H](C(=O)[O-])[N+](C)(C)C