Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27933
Common Name:	Daunorubicin
Systematic Name:	(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
RefMet Name:	Daunorubicin
Synonyms:	[PubChem Synonyms]
Exact Mass:	527.1791 (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:	C27H29NO10
InChIKey:	STQGQHZAVUOBTE-VGBVRHCVSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Anthracyclinones [PK1305]
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)C)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:	30323
LIPID MAPS ID:	LMPK13050002
CHEBI ID:	41977
HMDB ID:	HMDB0014832
KEGG ID:	C01907
Chemspider ID:	28163
EPA CompTox DB:	DTXCID10196822
Plant Metabolite Hub(Pmhub):	MS000004057

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