Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46428
Common Name:	Chrysoobtusin
Systematic Name:	2-hydroxy-1,6,7,8-tetramethoxy-3-methyl-9,10-dihydroanthracene-9,10-dione
RefMet Name:	Chrysoobtusin
Synonyms:	[PubChem Synonyms]
Exact Mass:	358.1053 (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:	C19H18O7
InChIKey:	ZMDXTRSTKHTSCE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthraquinones [C0000151]
ClassyFire direct parent:	Hydroxyanthraquinones [C0001598]
SMILES:	Cc1cc2c(C(=O)c3c(cc(c(c3OC)OC)OC)C2=O)c(c1O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	155381
HMDB ID:	HMDB0034218
KEGG ID:	C17669
Chemspider ID:	136879
Plant Metabolite Hub(Pmhub):	MS000025988

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