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
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Coumarins
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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439499
CHEBI ID:	17989
MetaCyc ID:	DAPHNIN
EPA CompTox DB:	DTXCID70220430

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