RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0034559
RefMet nameS-Adenosyl-4-methylthio-2-oxobutanoate
Systematic name4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate
SynonymsPubChem Synonyms
Exact mass397.105607 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC15H19N5O6SView other entries in RefMet with this formula
Molecular descriptors
Molfile50522 (Download molfile/View MW Metabolite Database details)
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-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[S+](CCC(=O)C(=O)[O-])C[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassNucleic acids
Main ClassPurines
Sub ClassPurine ribonucleosides
Distribution of S-Adenosyl-4-methylthio-2-oxobutanoate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting S-Adenosyl-4-methylthio-2-oxobutanoate
External Links
Pubchem CID5459852
ChEBI ID16490
KEGG IDC04425
HMDB IDHMDB0304475
MetaCyc IDS-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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