Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50522
Common Name:	S-adenosyl-4-methylthio-2-oxobutanoate
Systematic Name:	4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate
RefMet Name:	S-Adenosyl-4-methylthio-2-oxobutanoate
Synonyms:	4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate; 4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate; 4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate; S-adenosyl-4-methylthio-2-oxobutanoate; [1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium [PubChem Synonyms]
Exact Mass:	397.1056 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H19N5O6S
InChIKey:	UOKVQQMBGVMXPU-CJPDYEHRSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	5'-deoxyribonucleosides [C0004502]
ClassyFire subclass:	5'-deoxy-5'-thionucleosides [C0004503]
ClassyFire direct parent:	5'-deoxy-5'-thionucleosides [C0004503]
SMILES:	C[S+](CCC(=O)C(=O)[O-])C[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	5459852
CHEBI ID:	16490
HMDB ID:	HMDB0304475
MetaCyc ID:	S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y