Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201115
Common Name:	1,4-Chrysenequinone
Systematic Name:	Chrysene-1,4-dione
RefMet Name:	1,4-Chrysenequinone
Synonyms:	[PubChem Synonyms]
Exact Mass:	258.0681 (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:	C18H10O2
InChIKey:	UORKIKBNUWJNJF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenanthrenes and derivatives
ClassyFire direct parent:	Phenanthrenes and derivatives
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)ccc1c2ccc2C(=O)C=CC(=O)c12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	180933
CHEBI ID:	94533
Chemspider ID:	157435
Plant Metabolite Hub(Pmhub):	MS000010701

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