Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51635
Common Name:	2,4,6-trihydroxybenzophenone
Systematic Name:	phenyl(2,4,6-trihydroxyphenyl)methanone
RefMet Name:	2,4,6-Trihydroxybenzophenone
Synonyms:	2,4,6-trihydroxybenzophenone [PubChem Synonyms]
Exact Mass:	230.0579 (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:	C13H10O4
InChIKey:	CPEXFJVZFNYXGU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzophenones [C0000120]
ClassyFire direct parent:	Benzophenones [C0000120]
SMILES:	c1ccc(cc1)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:	77093
CHEBI ID:	28233
HMDB ID:	HMDB0137958
MetaCyc ID:	CPD-6881
Plant Metabolite Hub(Pmhub):	MS000008345

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