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CHEBI:8944 - S-adenosyl-4-methylthio-2-oxobutanoic acid

ChEBI IDCHEBI:8944
ChEBI NameS-adenosyl-4-methylthio-2-oxobutanoic acid
Stars
ASCII NameS-adenosyl-4-methylthio-2-oxobutanoic acid
DefinitionA sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur.
Last Modified25 January 2016
DownloadsMolfile
FormulaC15H20N5O6S
Net Charge+1
Average Mass398.421
Monoisotopic Mass398.11288
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)/p+1/t8-,10-,11-,14-,27?/m1/s1
InChIKeyUOKVQQMBGVMXPU-CJPDYEHRSA-O
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Roles Classification
Biological Role:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) has functional parent 4-methylthio-2-oxobutanoic acid (CHEBI:33574)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) has role Escherichia coli metabolite (CHEBI:76971)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) is a organic cation (CHEBI:25697)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) is a sulfonium compound (CHEBI:26830)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) is conjugate acid of S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490)
Incoming Relation(s)
S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490) is conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944)
IUPAC Name 
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium
Synonyms  Source
S-Adenosyl-4-methylthio-2-oxobutanoateKEGG COMPOUND
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfoniumIUPAC
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfoniumIUPAC
Manual XrefsDatabases
C04425KEGG COMPOUND