RefMet Compound Details

RefMet IDRM0161728
MW structure87112 (View MW Metabolite Database details)
RefMet nameMethionine sulfone   Species distribution   Sample source distribution
Systematic name(2S)-2-amino-4-methylsulfonyl-butanoic acid
SMILESCS(=O)(=O)CC[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass181.040881 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC5H11NO4SView other entries in RefMet with this formula
InChIInChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyUCUNFLYVYCGDHP-BYPYZUCNSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID445282
ChEBI ID21363
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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