Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46119
Common Name:	2'-Hydroxy-4,4',6'-trimethoxychalcone
Systematic Name:	(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.1154 (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:	C18H18O5
InChIKey:	CGIBCVBDFUTMPT-RMKNXTFCSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Linear 1,3-diarylpropanoids [C0003467]
ClassyFire subclass:	Chalcones and dihydrochalcones [C0001630]
ClassyFire direct parent:	2'-Hydroxychalcones [C0003472]
SMILES:	COc1ccc(cc1)/C=C/C(=O)c1c(cc(cc1OC)OC)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5355469
HMDB ID:	HMDB0033586
Chemspider ID:	4511445
Plant Metabolite Hub(Pmhub):	MS000121383

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