Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50508
Common Name:	S,S-dimethyl-beta-propiothetin
Systematic Name:	3-(dimethylsulfonio)propanoate
RefMet Name:	S,S-Dimethyl-beta-propiothetin
Synonyms:	3-dimethylsulfoniopropionate; S,S-dimethyl-beta-propiothetin; beta-dimethylsulfoniopropionate; dimethyl-beta-propiothetin [PubChem Synonyms]
Exact Mass:	134.0402 (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:	C5H10O2S
InChIKey:	DFPOZTRSOAQFIK-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Carboxylic acid derivatives
ClassyFire direct parent:	Carboxylic acid salts
SMILES:	C[S+](C)CCC(=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23736
CHEBI ID:	16457
HMDB ID:	HMDB0251405
MetaCyc ID:	SS-DIMETHYL-BETA-PROPIOTHETIN
Plant Metabolite Hub(Pmhub):	MS000018169

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