Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50599
Common Name:	3-methylthiopropylamine
Systematic Name:	3-(methylsulfanyl)propan-1-amine
RefMet Name:	3-Methylthiopropylamine
Synonyms:	3-(methylthio)-1-propanamine; 3-methylthiopropylamine [PubChem Synonyms]
Exact Mass:	105.0612 (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:	C4H11NS
InChIKey:	KKYSBGWCYXYOHA-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds
ClassyFire class:	Thioethers
ClassyFire subclass:	Dialkylthioethers
ClassyFire direct parent:	Dialkylthioethers
SMILES:	CSCCCN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	77743
CHEBI ID:	16696
Plant Metabolite Hub(Pmhub):	MS000008011

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