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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name S-adenosyl-4-methylthio-2-oxobutanoic acid
ChEBI ID CHEBI:8944
ChEBI ASCII Name S-adenosyl-4-methylthio-2-oxobutanoic acid
Definition A sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C15H20N5O6S
Net Charge +1
Average Mass 398.41540
Monoisotopic Mass 398.11288
InChI InChI=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
InChIKey UOKVQQMBGVMXPU-CJPDYEHRSA-O
SMILES C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Metabolite of Species Details
Escherichia coli (NCBI:txid562) See: PubMed
Roles Classification
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium IUPAC
S-Adenosyl-4-methylthio-2-oxobutanoate KEGG COMPOUND
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium IUPAC
Manual Xref Database
C04425 KEGG COMPOUND
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Last Modified
25 January 2016