Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:42:17 UTC
Update Date2022-08-31 18:22:42 UTC
Metabolite IDMMDBc0031634
Metabolite Identification
Common NameS-Adenosyl-4-methylthio-2-oxobutanoate
DescriptionS-adenosyl-4-methylthio-2-oxobutanoate is a member of the chemical class known as Purine Nucleosides and Analogues. These are compounds comprising a purine base attached to a sugar.
Structure
Synonyms
ValueSource
(3-Carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfoniumChEBI
S-Adenosyl-4-methylthio-2-oxobutanoateChEBI
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfoniumChEBI
S-Adenosyl-4-(methylsulfanyl)-2-oxobutanoateKegg
(3-Carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulphoniumGenerator
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulphoniumGenerator
S-Adenosyl-4-(methylsulfanyl)-2-oxobutanoic acidGenerator
S-Adenosyl-4-(methylsulphanyl)-2-oxobutanoateGenerator
S-Adenosyl-4-(methylsulphanyl)-2-oxobutanoic acidGenerator
S-Adenosyl-4-methylthio-2-oxobutanoic acidGenerator
Molecular FormulaC15H20N5O6S
Average Mass398.414
Monoisotopic Mass398.113429087
IUPAC Name{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium
Traditional Name{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium
CAS Registry NumberNot Available
SMILES
C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
InChI Identifier
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
InChI KeyUOKVQQMBGVMXPU-CJPDYEHRSA-O