Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53399
Common Name:	Purpurin
Systematic Name:	1,2,4-trihydroxyanthracene-9,10-dione
RefMet Name:	Purpurin
Synonyms:	1,2,4-Trihydroxyanthrachinon; 1,2,4-trihydroxy-9,10-anthracenedione; 1,2,4-trihydroxy-9,10-anthraquinone; 1,2,4-trihydroxyanthra-9,10-quinone; 1,2,4-trihydroxyanthraquinone; C.I. 58205; Pr; Purpurin; hydroxylizaric acid; purpurine; smoke Brown G; verantin [PubChem Synonyms]
Exact Mass:	256.0372 (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:	C14H8O5
InChIKey:	BBNQQADTFFCFGB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthraquinones [C0000151]
ClassyFire direct parent:	Hydroxyanthraquinones [C0001598]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)c1c(cc(c(c1C2=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6683
CHEBI ID:	8645
HMDB ID:	HMDB0256928
KEGG ID:	C10395
EPA CompTox DB:	DTXCID401214
Plant Metabolite Hub(Pmhub):	MS000000893

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