hercynylcysteine sulfoxide (CHEBI:79057)

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ChEBI Name	hercynylcysteine sulfoxide

ChEBI ID	CHEBI:79057

Definition	A L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria.

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

Submitter	Jane Lomax

Supplier Information

Download	Molfile XML SDF

Formula

C12H20N4O5S

Net Charge

Average Mass

332.37600

Monoisotopic Mass

332.11544

InChI

InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1

InChIKey

CSTNDZVKJNPMIG-PTZMPWRZSA-N

SMILES

C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](N)C(O)=O)C([O-])=O

Metabolite of Species	Details
Schizosaccharomyces pombe (NCBI:txid4896)	See: PubMed

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.

ChEBI Ontology
Outgoing	hercynylcysteine sulfoxide (CHEBI:79057) has role fungal metabolite (CHEBI:76946) hercynylcysteine sulfoxide (CHEBI:79057) is a L-cysteine derivative (CHEBI:83824) hercynylcysteine sulfoxide (CHEBI:79057) is a L-histidine derivative (CHEBI:84076) hercynylcysteine sulfoxide (CHEBI:79057) is a ammonium betaine (CHEBI:35284) hercynylcysteine sulfoxide (CHEBI:79057) is a sulfoxide (CHEBI:22063) hercynylcysteine sulfoxide (CHEBI:79057) is tautomer of hercynylcysteine sulfoxide zwitterion (CHEBI:82706)

Incoming	hercynylcysteine sulfoxide zwitterion (CHEBI:82706) is tautomer of hercynylcysteine sulfoxide (CHEBI:79057)

IUPAC Name

(2S)-3-(2-{[(2R)-2-amino-2-carboxyethyl]sulfinyl}-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

Registry Number	Type	Source
24604971	Reaxys Registry Number	Reaxys

Last Modified

07 January 2015