ergothioneine

ergothioneine




Chemical Formula:
C9H15N3O2S
Molecular Weight:
229.296 Daltons
Monoisotopic Mass:
230.09632246339999 Daltons
SMILES:
C[N+](C(C(=O)[O-])CC1(=CNC(S)=N1))(C)C
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

Synonyms
  • Nα,Nα,Nα-trimethyl-2-sulfanylidene-2,3-dihydro-L-histidine

Databases
MetaCyc:  Ergothioneine
MetaboLights:  MTBLC4828
HMDB:  HMDB03045
KEGG:  C05570
ChEBI:  4828
RefMet:  Ergothioneine
PubChem (CID):  5351619
Seed:  cpd03301
MetaNetX:  MNXM2372