Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51114
Common Name:	Daphnin
Systematic Name:	7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one
RefMet Name:	Daphnin
Synonyms:	7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin; 8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside; daphnin [PubChem Synonyms]
Exact Mass:	340.0794 (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:	C15H16O9
InChIKey:	HOIXTKAYCMNVMY-PVOAASPHSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarin glycosides [C0001743]
ClassyFire direct parent:	Coumarin glycosides [C0001743]
SMILES:	c1cc(c(c2c1ccc(=O)o2)O)O[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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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