Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54506
Common Name:	Tetracenomycin B3
Systematic Name:	3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid
RefMet Name:	Tetracenomycin B3
Synonyms:	Tetracenomycin B(3); Tetracenomycin B3 [PubChem Synonyms]
Exact Mass:	394.0689 (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:	C21H14O8
InChIKey:	NSKLWYCTXNPUBB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthacenes [C0000022]
ClassyFire subclass:	Tetracenequinones [C0000155]
ClassyFire direct parent:	Tetracenequinones [C0000155]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c2c(cc3c(c2O)C(=O)c2c(cc(cc2O)OC)C3=O)cc(c1C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	195205
CHEBI ID:	32200
KEGG ID:	C12369
Natural Products Atlas ID:	NP020776
NP-MRD ID(NMR):	NP0020804
EPA CompTox DB:	DTXCID4074221
Plant Metabolite Hub(Pmhub):	MS000023031

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