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CHEBI:79057 - hercynylcysteine sulfoxide

Default Structure
ChEBI IDCHEBI:79057
ChEBI Namehercynylcysteine sulfoxide
Stars
DefinitionA L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria.
Last Modified7 January 2015
SubmitterJane Lomax
DownloadsMolfile
FormulaC12H20N4O5S
Net Charge0
Average Mass332.382
Monoisotopic Mass332.11544
SMILESC[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)n1)C(=O)[O-]
InChIInChI=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
InChIKeyCSTNDZVKJNPMIG-PTZMPWRZSA-N
Species of MetaboliteComponentSourceComments
Schizosaccharomyces pombe (ncbitaxon:4896) - PubMed (24828577)
Roles Classification
Biological Role:
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 Relation(s)
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 Relation(s)
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
Manual XrefsDatabases
CPD-15277MetaCyc
Registry NumbersSources
Reaxys:24604971Reaxys
Citations