Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50363
Common Name:	Scopolin
Systematic Name:	6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside
RefMet Name:	Scopolin
Synonyms:	7beta-D-Glucopyranosyloxy-6-methoxycumarin; Murrayin; Scopoletin 7-glucoside; Scopoloside; scopolin [PubChem Synonyms]
Exact Mass:	354.0951 (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:	C16H18O9
InChIKey:	SGTCGCCQZOUMJJ-YMILTQATSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarin glycosides [C0001743]
ClassyFire direct parent:	Coumarin glycosides [C0001743]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc2ccc(=O)oc2cc1O[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:	439514
CHEBI ID:	16065
HMDB ID:	HMDB0303366

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