Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69900
Common Name:	Carminomycin
Systematic Name:	(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
RefMet Name:	Carminomycin
Synonyms:	Carubicin; NCGC00159344-02; DSSTox_CID_2742; DSSTox_RID_76711; DSSTox_GSID_22742 [PubChem Synonyms]
Exact Mass:	513.1635 (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:	C26H27NO10
InChIKey:	XREUEWVEMYWFFA-CSKJXFQVSA-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
NP-MRD NMR spectra:	View NMR 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)O)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:	443831
KEGG ID:	C12432
NP-MRD ID(NMR):	NP0021493
EPA CompTox DB:	DTXCID70209205
Plant Metabolite Hub(Pmhub):	MS000023092

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