Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57330
Common Name:	3-(ethoxycarbonyl)psoralen
Systematic Name:	ethyl 7-oxo-7H-furo[3,2-g]chromene-6-carboxylate
Synonyms:	3-CPs; 3-Carbethoxypsoralen; 3-Ethoxycarbonylpsoralen; Ethyl 3-psoralencarboxylate [PubChem Synonyms]
Exact Mass:	258.0528 (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:	C14H10O5
InChIKey:	CFQAMEDTKHNQTP-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Furanocoumarins [C0000358]
ClassyFire direct parent:	Psoralens [C0000202]
SMILES:	CCOC(=O)c1cc2cc3ccoc3cc2oc1=O
Studies:	-

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External database links:

PubChem CID:	62739
CHEBI ID:	50100
Plant Metabolite Hub(Pmhub):	MS000027111

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