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
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Angucyclines [C0003415]
ClassyFire subclass:	Angucyclines [C0003415]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443807
CHEBI ID:	31145
KEGG ID:	C12398
Natural Products Atlas ID:	NP014085
NP-MRD ID(NMR):	NP0022066
Plant Metabolite Hub(Pmhub):	MS000023059

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