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CHEBI:136834 - 2-sulfenohercynine

ChEBI IDCHEBI:136834
ChEBI Name2-sulfenohercynine
Stars
DefinitionA L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group.
Last Modified5 July 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC9H15N3O3S
Net Charge0
Average Mass245.304
Monoisotopic Mass245.08341
SMILESC[N+](C)(C)[C@@H](Cc1cnc(SO)n1)C(=O)[O-]
InChIInChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
InChIKeyZLPHHLCGSBYNCO-ZETCQYMHSA-N
ChEBI Ontology
Outgoing Relation(s)
2-sulfenohercynine (CHEBI:136834) has functional parent ergothioneine (CHEBI:4828)
2-sulfenohercynine (CHEBI:136834) is a SO-thioperoxol (CHEBI:51334)
2-sulfenohercynine (CHEBI:136834) is a L-histidine derivative (CHEBI:84076)
2-sulfenohercynine (CHEBI:136834) is a amino-acid betaine (CHEBI:22860)
Synonym  Source
ergothioneine sulfenateMetaCyc
UniProt Name  Source
2-sulfenohercynineUniProt
Manual XrefsDatabases
CPD-19388MetaCyc