Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73676
Common Name:	2',4'-Dichloro-3,4-dimethoxy-5'-fluorochalcone
Systematic Name:	(E)-1-(2,4-dichloro-5-fluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	354.0230 (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:	C17H13Cl2FO3
InChIKey:	VQVAMBCFTJTKCL-HWKANZROSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Linear 1,3-diarylpropanoids
ClassyFire subclass:	Chalcones and dihydrochalcones
ClassyFire direct parent:	Retrochalcones
SMILES:	COc1ccc(/C=C/C(=O)c2cc(c(cc2Cl)Cl)F)cc1OC
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:

6052977

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.