Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23088
Common Name:	Kaempferol
Systematic Name:	3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
RefMet Name:	Kaempferol
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:	IYRMWMYZSQPJKC-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280863
LIPID MAPS ID:	LMPK12110003
CHEBI ID:	28499
HMDB ID:	HMDB0005801
KEGG ID:	C05903
Chemspider ID:	4444395
NP-MRD ID(NMR):	NP0000460
EPA CompTox DB:	DTXCID50209061
Plant Metabolite Hub(Pmhub):	MS000000706
PhytoHub ID:	PHUB000672

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