RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0002272
RefMet nameN-Acetylalliin
Systematic name(2R)-2-acetamido-3-[(S)-allylsulfinyl]propanoic acid
SynonymsPubChem Synonyms
Exact mass219.056531 (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
FormulaC8H13NO4SView other entries in RefMet with this formula
Molecular descriptors
Molfile201173 (Download molfile/View MW Metabolite Database details)
InChI
InChIKeyCCCNUHFRBBIFHO-WJWGPLDTSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC=CC[S@](=O)C[C@@H](C(=O)O)NC(=O)C
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 N-Acetylalliin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting N-Acetylalliin
External Links
Pubchem CID122164824
ChEBI ID133430
HMDB IDHMDB0242184
PhytoHub DBPHUB002383
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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