Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71535
Common Name:	DIACERIN
Systematic Name:	4,5-diacetoxy-9,10-diketo-anthracene-2-carboxylic acid
RefMet Name:	Diacerin
Synonyms:	[PubChem Synonyms]
Exact Mass:	368.0530 (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:	C19H12O8
InChIKey:	TYNLGDBUJLVSMA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthracenecarboxylic acids and derivatives [C0001911]
ClassyFire direct parent:	Anthracenecarboxylic acids [C0002424]
SMILES:	CC(=O)Oc1cccc2c1C(=O)c1c(cc(cc1OC(=O)C)C(=O)O)C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	26248
HMDB ID:	HMDB0251118
Plant Metabolite Hub(Pmhub):	MS000004058

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