Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37647
Common Name:	S-Adenosylmethionine
Systematic Name:	[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium
RefMet Name:	S-Adenosylmethionine
Synonyms:	S-Adenosyl-L-methionine; SAM; AdoMe; ademethionine [PubChem Synonyms]
Exact Mass:	399.1451 (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:	C15H23N6O5S
InChIKey:	MEFKEPWMEQBLKI-AIRLBKTGSA-O
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]
Massbank MS spectra:	View MS spectra
SMILES:	C[S+](CC[C@@H](C(=O)O)N)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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	34756
CHEBI ID:	15414
HMDB ID:	HMDB0001185
KEGG ID:	C00019
Chemspider ID:	21169292
METLIN ID:	6064
MetaCyc ID:	S-ADENOSYLMETHIONINE
EPA CompTox DB:	DTXCID301319370
Plant Metabolite Hub(Pmhub):	MS000007720

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