ergothioneine thione form (CHEBI:82707)

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ChEBI Name	ergothioneine thione form

ChEBI ID	CHEBI:82707

Definition	A L-histidine derivative that is N^α,N^α,N^α-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a thioxo group.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Kristian Axelsen

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Formula

C9H15N3O2S

Net Charge

Average Mass

229.29900

Monoisotopic Mass

229.08850

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)/t7-/m0/s1

InChIKey

SSISHJJTAXXQAX-ZETCQYMHSA-N

SMILES

C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C([O-])=O

Roles Classification
Biological Role(s):	fungal metabolite Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds. xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology
Outgoing	ergothioneine thione form (CHEBI:82707) has role fungal metabolite (CHEBI:76946) ergothioneine thione form (CHEBI:82707) has role plant metabolite (CHEBI:76924) ergothioneine thione form (CHEBI:82707) has role xenobiotic metabolite (CHEBI:76206) ergothioneine thione form (CHEBI:82707) is a 1,3-dihydroimidazole-2-thiones (CHEBI:139340) ergothioneine thione form (CHEBI:82707) is a L-histidine derivative (CHEBI:84076) ergothioneine thione form (CHEBI:82707) is a amino-acid betaine (CHEBI:22860) ergothioneine thione form (CHEBI:82707) is tautomer of ergothioneine (CHEBI:4828)

Incoming	(E)-thiourocanate thione form (CHEBI:229689) has functional parent ergothioneine thione form (CHEBI:82707) ergothioneine (CHEBI:4828) is tautomer of ergothioneine thione form (CHEBI:82707)

IUPAC Name

(2S)-3-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

Registry Number	Type	Source
6117289	Reaxys Registry Number	Reaxys

Last Modified

20 December 2017