Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53852
Common Name:	N-acetyl-L-methionine
Systematic Name:	N-acetyl-L-methionine
RefMet Name:	N-Acetylmethionine
Synonyms:	(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid; AcMet; Acetyl-L-methionine; Acetylmethionine; L-(N-Acetyl)methionine; Methionamine; N-Ac-Met; N-Acetylmethionine; Nalpha-acetyl-L-methionine [PubChem Synonyms]
Exact Mass:	191.0616 (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:	C7H13NO3S
InChIKey:	XUYPXLNMDZIRQH-LURJTMIESA-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:	Methionine and derivatives [C0004143]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)N[C@@H](CCSC)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	448580
CHEBI ID:	21557
HMDB ID:	HMDB0011745
KEGG ID:	C02712
MetaCyc ID:	CPD0-2015
NP-MRD ID(NMR):	NP0001169
Plant Metabolite Hub(Pmhub):	MS000000985

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