Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27932
Common Name:	Adriamycin
Systematic Name:	(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
RefMet Name:	Adriamycin
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-TZSSRYMLSA-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)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:	31703
LIPID MAPS ID:	LMPK13050001
CHEBI ID:	28748
HMDB ID:	HMDB0015132
KEGG ID:	C01661
Chemspider ID:	29400
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