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CHEBI:82706 - hercynylcysteine sulfoxide zwitterion

ChEBI IDCHEBI:82706
ChEBI Namehercynylcysteine sulfoxide zwitterion
Stars
DefinitionAn L-α-amino acid zwitterion formed from hercynylcysteine sulfoxide by transfer of a proton from the carboxy to the amino group; major species at pH 7.3.
Last Modified23 January 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC12H20N4O5S
Net Charge0
Average Mass332.382
Monoisotopic Mass332.11544
SMILESC[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H]([NH3+])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
ChEBI Ontology
Outgoing Relation(s)
hercynylcysteine sulfoxide zwitterion (CHEBI:82706) is a L-α-amino acid zwitterion (CHEBI:59869)
hercynylcysteine sulfoxide zwitterion (CHEBI:82706) is tautomer of hercynylcysteine sulfoxide (CHEBI:79057)
Incoming Relation(s)
hercynylcysteine sulfoxide (CHEBI:79057) is tautomer of hercynylcysteine sulfoxide zwitterion (CHEBI:82706)
IUPAC Name 
(2R)-2-azaniumyl-3-({4-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfinyl)propanoate
UniProt Name  Source
S-(hercyn-2-yl)-L-cysteine S-oxideUniProt
Manual XrefsDatabases
CPD-15277MetaCyc