Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27000
Common Name:	Phloretin
Systematic Name:	3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
RefMet Name:	Phloretin
Synonyms:	[PubChem Synonyms]
Exact Mass:	274.0841 (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:	C15H14O5
InChIKey:	VGEREEWJJVICBM-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Chalcones and dihydrochalcones [PK1212]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1CCC(=O)c1c(cc(cc1O)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4788
LIPID MAPS ID:	LMPK12120525
CHEBI ID:	17276
HMDB ID:	HMDB0003306
KEGG ID:	C00774
Chemspider ID:	4624
METLIN ID:	3405
MetaCyc ID:	PHLORETIN
NP-MRD ID(NMR):	NP0001038
EPA CompTox DB:	DTXCID702393
Plant Metabolite Hub(Pmhub):	MS000000454

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