Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54329
Common Name:	19-hydroxy-8-O-methyltetrangulol
Systematic Name:	1-hydroxy-3-(hydroxymethyl)-8-methoxytetraphene-7,12-dione
RefMet Name:	19-Hydroxy-8-O-methyltetrangulol
Synonyms:	1-hydroxy-3-(hydroxymethyl)-8-methoxybenzo[a]anthracene-7,12-dione; 19-Hydroxy-8-O-methyltetrangulol [PubChem Synonyms]
Exact Mass:	334.0841 (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:	C20H14O5
InChIKey:	IWDFTRSGZDSLDE-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Angucyclines [C0003415]
ClassyFire subclass:	Angucyclines [C0003415]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	COc1cccc2c1C(=O)c1ccc3cc(cc(c3c1C2=O)O)CO
Studies:	Available studies (via RefMet name)

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PubChem CID:	379539
CHEBI ID:	31062
KEGG ID:	C12400

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