S-methyl-L-ergothioneine (CHEBI:76620)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	S-methyl-L-ergothioneine

ChEBI ID	CHEBI:76620

ChEBI ASCII Name	S-methyl-L-ergothioneine

Definition	An amino acid betaine that is ergothioneine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has been isolated from the deepwater (500-1,600 m) marine sponge Macandrewia azorica.

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

Secondary ChEBI IDs	CHEBI:90131

Supplier Information

Download	Molfile XML SDF

Formula

C10H17N3O2S

Net Charge

Average Mass

243.327

Monoisotopic Mass

243.10415

InChI

InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15)/t8-/m0/s1

InChIKey

GVQNHIYBRMFCMS-QMMMGPOBSA-N

SMILES

[N+](C)([C@H](C(=O)[O-])CC=1NC(SC)=NC1)(C)C

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	See: MetaboLights Study
Mus musculus (NCBI:txid10090)	See: MetaboLights Study
Mus musculus (NCBI:txid10090)	See: DOI
Mus musculus (NCBI:txid10090)	See: MetaboLights Study
Mus musculus (NCBI:txid10090)	See: MetaboLights Study
Macandrewia azorica (NCBI:txid1562495)	See: PubMed

Roles Classification
Biological Role(s):	animal metabolite Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals. marine metabolite Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.

ChEBI Ontology
Outgoing	S-methyl-L-ergothioneine (CHEBI:76620) has functional parent ergothioneine (CHEBI:4828) S-methyl-L-ergothioneine (CHEBI:76620) has role animal metabolite (CHEBI:75767) S-methyl-L-ergothioneine (CHEBI:76620) has role marine metabolite (CHEBI:76507) S-methyl-L-ergothioneine (CHEBI:76620) is a amino-acid betaine (CHEBI:22860) S-methyl-L-ergothioneine (CHEBI:76620) is a imidazoles (CHEBI:24780) S-methyl-L-ergothioneine (CHEBI:76620) is a methyl sulfide (CHEBI:86315)

IUPAC Names

(2S)-3-(2-methylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate

(2S)-3-[2-(methylsulfanyl)-1H-imidazol-4-yl]-2-(trimethylammonio)propanoate

Synonyms	Sources
(+)-L-methylergothioneine	ChEBI
(+)-L-S-methylergothioneine	ChEBI
(+)-S-methyl-L-ergothioneine	ChEBI
(+)-S-methylergothioneine	ChEBI
(2S)-3-[2-(methylsulfanyl)-1H-imidazol-4-yl]-2-(trimethylammonio)propionate	ChEBI
7S-(+)-methylergothioneine	ChEBI
L-(+)-S-methylergothioneine	ChEBI
L-S-methylergothioneine	ChEBI
S-methylergothioneine	ChEBI

Last Modified

07 April 2016