Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71560
Common Name:	Adriamycinone
Systematic Name:	(7S,9S)-9-glycoloyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone
RefMet Name:	Adriamycinone
Synonyms:	[PubChem Synonyms]
Exact Mass:	414.0950 (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:	C21H18O9
InChIKey:	IBZGBXXTIGCACK-CWKPULSASA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthacenes [C0000022]
ClassyFire subclass:	Tetracenequinones [C0000155]
ClassyFire direct parent:	Tetracenequinones [C0000155]
SMILES:	COc1cccc2c1C(=O)c1c(C2=O)c(c2C[C@](C[C@@H](c2c1O)O)(C(=O)CO)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:

72401

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