Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68170
Common Name:	Chalepensin
Systematic Name:	6-(1,1-dimethylallyl)furo[3,2-g]chromen-7-one
RefMet Name:	Chalepensin
Synonyms:	Xyloltenin; 3-(alpha,alpha-Dimethylallyl)psoralen; 6-(2-methylbut-3-en-2-yl)-7h-furo[3,2-g]chromen-7-one [PubChem Synonyms]
Exact Mass:	254.0943 (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:	C16H14O3
InChIKey:	FYCCCUNGXGKNJV-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:	C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	128834
KEGG ID:	C09165
Plant Metabolite Hub(Pmhub):	MS000011476

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