Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50234
Common Name:	2,3',4,6-tetrahydroxybenzophenone
Systematic Name:	(3-hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone
RefMet Name:	2,3',4,6-Tetrahydroxybenzophenone
Synonyms:	2,3',4,6-tetrahydroxybenzophenone [PubChem Synonyms]
Exact Mass:	246.0528 (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:	C13H10O5
InChIKey:	QWRYPHZJTWQLFX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzophenones [C0000120]
ClassyFire direct parent:	Benzophenones [C0000120]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(cc(c1)O)C(=O)c1c(cc(cc1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440991
CHEBI ID:	15718
KEGG ID:	C06355
MetaCyc ID:	2346-TETRAHYDROXYBENZOPHENONE
Plant Metabolite Hub(Pmhub):	MS000011514

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