Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49887
Common Name:	Methionine sulfoxide
Systematic Name:	(2S)-2-azanyl-4-methylsulfinyl-butanoic acid
Synonyms:	(2S)-2-amino-4-methylsulfinyl-butyric acid; L-Methionine sulfoxide [PubChem Synonyms]
Exact Mass:	165.0460 (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:	C5H11NO3S
InChIKey:	QEFRNWWLZKMPFJ-YGVKFDHGSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids [C0002404]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CS(=O)CC[C@@H](C(=O)O)N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	158980
HMDB ID:	HMDB0002005
KEGG ID:	C02989
NP-MRD ID(NMR):	NP0000509
EPA CompTox DB:	DTXCID50219307
Plant Metabolite Hub(Pmhub):	MS000000413

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