RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0137075
RefMet name5-Hydroxyectoine
Systematic name(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
SynonymsPubChem Synonyms
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
Molecular descriptors
Molfile57291 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
InChIKeyKIIBBJKLKFTNQO-WHFBIAKZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC1=N[C@@H]([C@H](CN1)O)C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Distribution of 5-Hydroxyectoine in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 5-Hydroxyectoine
External Links
Pubchem CID12011795
ChEBI ID49432
KEGG IDC16432
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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