Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54346
Common Name:	8-O-methyltetrangulol
Systematic Name:	1-hydroxy-8-methoxy-3-methyltetraphene-7,12-dione
RefMet Name:	8-O-Methyltetrangulol
Synonyms:	1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione; 8-O-Methyltetrangulol [PubChem Synonyms]
Exact Mass:	318.0892 (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:	C20H14O4
InChIKey:	YCYXQISGHUDFRO-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Angucyclines
LIPID MAPS subclass:	Angucyclines
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2ccc3c(c2c(c1)O)C(=O)c1cccc(c1C3=O)OC
Studies:	Available studies (via RefMet name)

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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