Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71794
Common Name:	B-Octylglucoside
Systematic Name:	(2S,3S,4S,5S,6S)-2-methylol-6-octoxy-tetrahydropyran-3,4,5-triol
RefMet Name:	beta-Octylglucoside
Synonyms:	[PubChem Synonyms]
Exact Mass:	292.1890 (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:	C14H28O6
InChIKey:	HEGSGKPQLMEBJL-NDKCEZKHSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:

5326987

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