Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44040
Common Name:	Dantron
Systematic Name:	1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	240.0423 (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:	C14H8O4
InChIKey:	QBPFLULOKWLNNW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthraquinones [C0000151]
ClassyFire direct parent:	Anthraquinones [C0000151]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2c(c(c1)O)C(=O)c1c(cccc1O)C2=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2950
CHEBI ID:	3682
HMDB ID:	HMDB0029752
KEGG ID:	C10312
Chemspider ID:	2845
Marine Natural Products DB:	CMNPD2982
Plant Metabolite Hub(Pmhub):	MS000002493

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