Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67967
Common Name:	Alliin
Systematic Name:	(2R)-3-allylsulfinyl-2-amino-propanoic acid
RefMet Name:	Alliin
Synonyms:	3-(allylsulfinyl)-l-alanin; 3-(Allylsulphinyl)-L-alanine; ACSO [PubChem Synonyms]
Exact Mass:	177.0460 (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:	C6H11NO3S
InChIKey:	XUHLIQGRKRUKPH-ITZCMCNPSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids [C0002404]
MoNA MS spectra:	View MS spectra
SMILES:	C=CCS(=O)C[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	87310
HMDB ID:	HMDB0301759
KEGG ID:	C08265
Plant Metabolite Hub(Pmhub):	MS000009671

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