Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24649
Common Name:	Fisetin
Systematic Name:	3,3',4',7-Tetrahydroxyflavone
Synonyms:	[PubChem Synonyms]
Exact Mass:	286.0477 (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:	C15H10O6
InChIKey:	XHEFDIBZLJXQHF-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
Massbank MS spectra:	View MS spectra
SMILES:	Oc1cc2OC(c3cc(O)c(O)cc3)=C(O)C(=O)c2cc1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281614
LIPID MAPS ID:	LMPK12111566
CHEBI ID:	42567
KEGG ID:	C10041
EPA CompTox DB:	DTXCID40209136
Plant Metabolite Hub(Pmhub):	MS000004132
PhytoHub ID:	PHUB000657

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	1
van der Waals Molecular volume:	229.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.13 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	3.18
Molar Refractivity:	74.69
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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