Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67566
Common Name:	2,4-DIHYDROXYBENZOPHENONE
Systematic Name:	(2,4-dihydroxyphenyl)-phenyl-methanone
RefMet Name:	2,4-Dihydroxybenzophenone
Synonyms:	Benzoresorcinol; Benzophenone-1; Resbenzophenone; Inhibitor DHBP [PubChem Synonyms]
Exact Mass:	214.0630 (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:	C13H10O3
InChIKey:	ZXDDPOHVAMWLBH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzophenones
ClassyFire direct parent:	Benzophenones
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)C(=O)c1ccc(cc1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8572
CHEBI ID:	34240
HMDB ID:	HMDB0240715
KEGG ID:	C14215
EPA CompTox DB:	DTXCID402406
Plant Metabolite Hub(Pmhub):	MS000000503

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.