Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52250
Common Name:	9,10-anthraquinone
Systematic Name:	anthracene-9,10-dione
RefMet Name:	9,10-Anthraquinone
Synonyms:	9,10-quinone; Az-Q; anthradione [PubChem Synonyms]
Exact Mass:	208.0524 (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:	C14H8O2
InChIKey:	RZVHIXYEVGDQDX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthraquinones [C0000151]
ClassyFire direct parent:	Anthraquinones [C0000151]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)c1ccccc1C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6780
CHEBI ID:	40448
HMDB ID:	HMDB0248468
MetaCyc ID:	CPD-10180
Plant Metabolite Hub(Pmhub):	MS000016204

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