CHEBI:82706 - hercynylcysteine sulfoxide zwitterion

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name hercynylcysteine sulfoxide zwitterion
ChEBI ID CHEBI:82706
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C12H20N4O5S
Net Charge 0
Average Mass 332.37600
Monoisotopic Mass 332.11544
InChI InChI=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
InChIKey CSTNDZVKJNPMIG-PTZMPWRZSA-N
SMILES C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O
ChEBI Ontology
Outgoing 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 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
Synonym Source
S-(hercyn-2-yl)-L-cysteine S-oxide UniProt
Manual Xref Database
CPD-15277 MetaCyc
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Last Modified
23 January 2017