Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46493
Common Name:	Scopoletin
Systematic Name:	7-hydroxy-6-methoxy-2H-chromen-2-one
RefMet Name:	Scopoletin
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.0423 (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:	C10H8O4
InChIKey:	RODXRVNMMDRFIK-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Hydroxycoumarins [C0002908]
ClassyFire direct parent:	7-hydroxycoumarins [C0002909]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc2ccc(=O)oc2cc1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280460
CHEBI ID:	17488
HMDB ID:	HMDB0034344
KEGG ID:	C01752
Chemspider ID:	4444113
MetaCyc ID:	SCOPOLETIN
EPA CompTox DB:	DTXCID5048766
Plant Metabolite Hub(Pmhub):	MS000000709

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