Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71501
Common Name:	EMODICACID
Systematic Name:	4,5,7-trihydroxy-9,10-diketo-anthracene-1-carboxylic acid
RefMet Name:	Emodicacid
Synonyms:	[PubChem Synonyms]
Exact Mass:	300.0270 (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:	C15H8O7
InChIKey:	CUUCCKPDUGAXQQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthracenecarboxylic acids and derivatives [C0001911]
ClassyFire direct parent:	Anthracenecarboxylic acids [C0002424]
SMILES:	c1cc(c2c(c1C(=O)O)C(=O)c1cc(cc(c1C2=O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:

10169

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