RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002272
RefMet name	N-Acetylalliin
Systematic name	(2R)-2-acetamido-3-[(S)-allylsulfinyl]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	219.056531 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C8H13NO4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	201173 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	CCCNUHFRBBIFHO-WJWGPLDTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=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 Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of N-Acetylalliin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting N-Acetylalliin
External Links
Pubchem CID	122164824
ChEBI ID	133430
HMDB ID	HMDB0242184
PhytoHub DB	PHUB002383
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)