Metabolomics Structure Database

 
MW REGNO: 42889
Common Name:Methoxsalen
Systematic Name:9-methoxy-2H-furo[3,2-g]chromen-2-one
Synonyms: [PubChem Synonyms]
Exact Mass:
216.0423 (neutral)    Calculate m/z:
Formula:C12H8O4
InChIKey:QXKHYNVANLEOEG-UHFFFAOYSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Coumarins and derivatives [C0000145]
ClassyFire subclass:Furanocoumarins [C0000358]
ClassyFire direct parent:8-methoxypsoralens [C0002833]
MoNA MS spectra:View MS spectra
SMILES:COc1c2c(cco2)cc2ccc(=O)oc12
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:4114
CHEBI ID:18358
HMDB ID:HMDB0014693
KEGG ID:C01864
Chemspider ID:3971
MetaCyc ID:CPD-13042
Plant Metabolite Hub(Pmhub):MS000000958

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

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