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CHEBI:131798 - S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1−)

ChEBI IDCHEBI:131798
ChEBI NameS-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1−)
Stars
ASCII NameS-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-)
DefinitionAn S-substituted glutathione(1−) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-formyl-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3.
Last Modified5 March 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC15H22N3O7S
Net Charge-1
Average Mass388.422
Monoisotopic Mass388.11839
SMILES[H]C(=O)C(C)(C=C)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/t9-,10-,15?/m0/s1
InChIKeyKTSZDHMDBQVCIB-WUAMPTBBSA-M
ChEBI Ontology
Outgoing Relation(s)
S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1−) (CHEBI:131798) is a S-substituted glutathione(1−) (CHEBI:90779)
S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1−) (CHEBI:131798) is conjugate base of S-(2-methyl-1-oxobut-3-en-2-yl)glutathione (CHEBI:132122)
Incoming Relation(s)
S-(2-methyl-1-oxobut-3-en-2-yl)glutathione (CHEBI:132122) is conjugate acid of S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1−) (CHEBI:131798)
IUPAC Name 
(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-[(2-methyl-1-oxobut-3-en-2-yl)sulfanyl]-1-oxopropan-2-yl}amino)-5-oxopentanoate
Synonym  Source
S-(2-formyl-2-methylbut-3-en-2-yl)glutathione(1−)ChEBI
UniProt Name  Source
2-glutathionyl-2-methylbut-3-enalUniProt
Manual XrefsDatabases
CPD-19031MetaCyc
Citations