RefMet Compound Details

MW structure57291 (View MW Metabolite Database details)
RefMet name5-Hydroxyectoine
Systematic name(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
SMILESCC1=N[C@@H]([C@H](CN1)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass158.069143 (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
FormulaC6H10N2O3View other entries in RefMet with this formula
InChIKeyKIIBBJKLKFTNQO-WHFBIAKZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID12011795
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)