Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67567
Common Name:	Peucedanin
Systematic Name:	2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one
RefMet Name:	Peucedanin
Synonyms:	Peutsedin; Oreoselone methyl ether; BRN 0234473; 4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin [PubChem Synonyms]
Exact Mass:	258.0892 (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:	C15H14O4
InChIKey:	YQBNJPACAUPNLV-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Furanocoumarins [C0000358]
ClassyFire direct parent:	Psoralens [C0000202]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)c1c(c2cc3ccc(=O)oc3cc2o1)OC
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:	8616
HMDB ID:	HMDB0301849
KEGG ID:	C09283
EPA CompTox DB:	DTXCID9080388
Plant Metabolite Hub(Pmhub):	MS000020588

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