Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201173
Common Name:	N-acetylalliin
Systematic Name:	(2R)-2-acetamido-3-[(S)-allylsulfinyl]propanoic acid
RefMet Name:	N-Acetylalliin
Synonyms:	[PubChem Synonyms]
Exact Mass:	219.0565 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H13NO4S
InChIKey:	CCCNUHFRBBIFHO-WJWGPLDTSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	N-acyl-alpha amino acids
SMILES:	C=CC[S@](=O)C[C@@H](C(=O)O)NC(=O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	122164824
CHEBI ID:	133430
HMDB ID:	HMDB0242184

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y