Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42800
Common Name:	Epirubicin
Systematic Name:	(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
RefMet Name:	Epirubicin
Synonyms:	[PubChem Synonyms]
Exact Mass:	543.1741 (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:	C27H29NO11
InChIKey:	AOJJSUZBOXZQNB-VTZDEGQISA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Anthracyclines [C0002106]
ClassyFire subclass:	Anthracyclines [C0002106]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c1c(c1c(C(=O)c3cccc(c3C1=O)OC)c2O)O)(C(=O)CO)O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	41867
CHEBI ID:	47898
HMDB ID:	HMDB0014588
KEGG ID:	C11230
Chemspider ID:	38201
EPA CompTox DB:	DTXCID60196812
Plant Metabolite Hub(Pmhub):	MS000000577

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