Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201517
Common Name:	N-propionylmethionine
Systematic Name:	(2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid
RefMet Name:	N-propionylmethionine
Synonyms:	N-propanoylmethionine; Propionylmethionine [PubChem Synonyms]
Exact Mass:	205.0773 (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:	C8H15NO3S
InChIKey:	RBAAEQRITQHPJM-LURJTMIESA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Methionine and derivatives
SMILES:	CCC(=O)N[C@@H](CCSC)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	21117855
CHEBI ID:	137541
HMDB ID:	HMDB0094704
Chemspider ID:	19975750

Calculated physicochemical properties:

No data available

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