Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68395
Common Name:	Auramycinone
Systematic Name:	methyl (1R,2R,4S)-2,4,5,7-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
RefMet Name:	Auramycinone
Synonyms:	AG-H-13614; AC1L51VV; CTK2H8747 [PubChem Synonyms]
Exact Mass:	398.1002 (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:	C21H18O8
InChIKey:	WCKNDRCJQZCZLO-LBJGKRIESA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthacenes [C0000022]
ClassyFire subclass:	Tetracenequinones [C0000155]
ClassyFire direct parent:	Tetracenequinones [C0000155]
SMILES:	C[C@]1(C[C@@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	196523
KEGG ID:	C12419
EPA CompTox DB:	DTXCID60223450
Plant Metabolite Hub(Pmhub):	MS000023079

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