Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54112
Common Name:	Coronene
Systematic Name:	coronene
RefMet Name:	Coronene
Synonyms:	hexabenzobenzene [PubChem Synonyms]
Exact Mass:	300.0939 (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:	C24H12
InChIKey:	VPUGDVKSAQVFFS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Pyrenes [C0001851]
ClassyFire subclass:	Benzopyrenes [C0000316]
ClassyFire direct parent:	Benzopyrenes [C0000316]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
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:	9115
CHEBI ID:	29863
KEGG ID:	C19375
EPA CompTox DB:	DTXCID5027724
Plant Metabolite Hub(Pmhub):	MS000027124

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