Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154023
Common Name:	4-methylumbelliferyl beta-D-glucoside
Systematic Name:	4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
Synonyms:	4-methylumbelliferyl beta-D-glucoside; 4-Methylumbelliferyl glucoside; 4-methylumbelliferyl ?-D-glucoside; 4-Methylumbelliferyl-beta-D-glucoside; 4-Methylumbelliferyl-beta-glucoside; 7-(beta-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one [PubChem Synonyms]
Exact Mass:	338.1002 (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:	C16H18O8
InChIKey:	YUDPTGPSBJVHCN-YMILTQATSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarin glycosides [C0001743]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cc(=O)oc2cc(ccc12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	2733779
Drugbank ID:	DB13177

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