Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49933
Common Name:	Isopropyl beta-D-thiogalactopyranoside
Systematic Name:	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol
RefMet Name:	Isopropyl beta-D-thiogalactoside
Synonyms:	(2S,3R,4S,5R,6R)-2-(isopropylthio)-6-methylol-tetrahydropyran-3,4,5-triol [PubChem Synonyms]
Exact Mass:	238.0875 (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:	C9H18O5S
InChIKey:	BPHPUYQFMNQIOC-NXRLNHOXSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Thioglycosides [C0002205]
SMILES:	CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	656894
CHEBI ID:	61448
HMDB ID:	HMDB0253575

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