Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73647
Common Name:	Chalcone
Systematic Name:	(E)-1,3-diphenylprop-2-en-1-one
RefMet Name:	Chalcone
Synonyms:	[PubChem Synonyms]
Exact Mass:	208.0890 (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:	C15H12O
InChIKey:	DQFBYFPFKXHELB-VAWYXSNFSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Linear 1,3-diarylpropanoids [C0003467]
ClassyFire subclass:	Chalcones and dihydrochalcones [C0001630]
ClassyFire direct parent:	Retrochalcones [C0003474]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)/C=C/C(=O)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	637760
HMDB ID:	HMDB0003066
NP-MRD ID(NMR):	NP0001314
EPA CompTox DB:	DTXCID80809654
Plant Metabolite Hub(Pmhub):	MS000000947

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