RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0034559
RefMet name	S-Adenosyl-4-methylthio-2-oxobutanoate
Systematic name	4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate
Synonyms	PubChem Synonyms
Exact mass	397.105607 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H19N5O6S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50522 (Download molfile/View MW Metabolite Database details)
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)/t8-,10-,11-,14-,27?/m1/s1
InChIKey	UOKVQQMBGVMXPU-CJPDYEHRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[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 Class	Nucleic acids
Main Class	Purines
Sub Class	Purine ribonucleosides
Distribution of S-Adenosyl-4-methylthio-2-oxobutanoate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting S-Adenosyl-4-methylthio-2-oxobutanoate
External Links
Pubchem CID	5459852
ChEBI ID	16490
KEGG ID	C04425
HMDB ID	HMDB0304475
MetaCyc ID	S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)