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CHEBI:16490 - S-adenosyl-4-methylthio-2-oxobutanoate

ChEBI IDCHEBI:16490
ChEBI NameS-adenosyl-4-methylthio-2-oxobutanoate
Stars
ASCII NameS-adenosyl-4-methylthio-2-oxobutanoate
DefinitionA sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group.
Secondary ChEBI IDsCHEBI:12758, CHEBI:22033
Last Modified20 July 2018
DownloadsMolfile
FormulaC15H19N5O6S
Net Charge0
Average Mass397.413
Monoisotopic Mass397.10560
SMILESC[S+](CCC(=O)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1
InChIKeyUOKVQQMBGVMXPU-CJPDYEHRSA-N
Species of MetaboliteComponentSourceComments
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Biological Role:
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490) has functional parent 4-methylthio-2-oxobutanoate (CHEBI:16723)
S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490) is a carboxylic acid anion (CHEBI:29067)
S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490) is a sulfonium betaine (CHEBI:35282)
S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490) is conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944)
Incoming Relation(s)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) is conjugate acid of S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490)
IUPAC Name 
4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate
Synonyms  Source
[1-(adenin-9-yl)-1,5-dideoxy-β-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfoniumIUPAC
4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoateIUPAC
4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoateChEBI
4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoateIUPAC
UniProt Name  Source
S-adenosyl-4-methylsulfanyl-2-oxobutanoateUniProt
Manual XrefsDatabases
S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATEMetaCyc
Registry NumbersSources
Reaxys:9665212Reaxys
Beilstein:9665212Beilstein