Metabolomics Structure Database
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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: | |
Formula: | C21H14O8 |
InChIKey: | NSKLWYCTXNPUBB-UHFFFAOYSA-N |
LIPID MAPS Category: | Polyketides |
LIPID MAPS mainclass: | Aromatic polyketides |
LIPID MAPS subclass: | Anthracenes and phenanthrenes |
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) |
Select appropriate tab below to view additional details:
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