Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57174
Common Name:	L-methionine (R)-S-oxide
Systematic Name:	(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid
RefMet Name:	Methionine sulfoxide
Synonyms:	L-Methionine (R)-S-oxide [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-ZXPFJRLXSA-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:	C[S@@](=O)CC[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10062737
CHEBI ID:	49032
HMDB ID:	HMDB0002005
MetaCyc ID:	CPD-8990
NP-MRD ID(NMR):	NP0002724
Plant Metabolite Hub(Pmhub):	MS000000413

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	148.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.39 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.60
Molar Refractivity:	40.30
Fraction sp3 Carbons:	0.80
sp3 Carbons:	4

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