Metabolomics Structure Database

 
Created with Raphaƫl 2.1.0
MW REGNO: 52567
Common Name:Chrysene
Systematic Name:chrysene
RefMet Name:Chrysene
Synonyms: [PubChem Synonyms]
Exact Mass:
228.0939 (neutral)    Calculate m/z:
Formula:C18H12
InChIKey:WDECIBYCCFPHNR-UHFFFAOYSA-N
LIPID MAPS Category:Polyketides
LIPID MAPS mainclass:Aromatic polyketides
LIPID MAPS subclass:Anthracenes and phenanthrenes
Massbank MS spectra:View MS spectra
SMILES:c1ccc2c(c1)ccc1c3ccccc3ccc21
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9171
CHEBI ID:51687
HMDB ID:HMDB0250216
EPA CompTox DB:DTXCID702432
Plant Metabolite Hub(Pmhub):MS000008685

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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