Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46312
Common Name:	Allicin
Systematic Name:	3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
RefMet Name:	Allicin
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0173 (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:	C6H10OS2
InChIKey:	JDLKFOPOAOFWQN-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Thiosulfinic acid esters [C0001161]
ClassyFire subclass:	Thiosulfinic acid esters [C0001161]
ClassyFire direct parent:	Aliphatic acyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C=CCSS(=O)CC=C
Studies:	Available studies (via RefMet name)

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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