ContaminantDB: Kaempferol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (4)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:16:58 UTC

Update Date

2016-11-09 01:09:13 UTC

Accession Number

CHEM003752

Identification

Common Name

Kaempferol

Class

Small Molecule

Description

Kaempferol is a natural flavonoid which has been isolated from Delphinium, Witch-hazel, grapefruit, and other plant sources. Kaempferol is a yellow crystalline solid with a melting point of 276-278 degree centigrade. It is slightly soluble in water, and well soluble in hot ethanol and diethyl ether.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
IARC Carcinogens Group 3
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Food Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4',5,7-Tetrahydroxyflavone	ChEBI
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-trihydroxyflavonol	ChEBI
5,7,4'-Trihydroxyflavonol	ChEBI
C.I. 75640	ChEBI
Campherol	ChEBI
Indigo yellow	ChEBI
Kaempherol	ChEBI
Kampherol	ChEBI
Kempferol	ChEBI
Nimbecetin	ChEBI
Pelargidenolon	ChEBI
Populnetin	ChEBI
Rhamnolutein	ChEBI
Rhamnolutin	ChEBI
Robigenin	ChEBI
Swartziol	ChEBI
Trifolitin	ChEBI
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Kegg
3,4',5,7-Tetrahydroxy-flavone (7ci,8ci)	HMDB
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	HMDB
Kampferol	HMDB
3,4’,5,7-Tetrahydroxyflavone	PhytoBank
3,5,7,4'-Tetrahydroxyflavone	PhytoBank
3,5,7,4’-Tetrahydroxyflavone	PhytoBank
3'-Deoxyquercetin	PhytoBank
3’-Deoxyquercetin	PhytoBank
5,7,4’-Trihydroxyflavonol	PhytoBank
Kaemferol	PhytoBank
Kaempferol	PhytoBank
Kampcetin	PhytoBank
Pelargidenon	PhytoBank

Chemical Formula

C₁₅H₁₀O₆

Average Molecular Mass

286.236 g/mol

Monoisotopic Mass

286.048 g/mol

CAS Registry Number

520-18-3

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

kaempferol

SMILES

OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

InChI Identifier

InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

InChI Key

IYRMWMYZSQPJKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydroxyflavone (CHEBI:28499 )
flavonols (CHEBI:28499 )
7-hydroxyflavonol (CHEBI:28499 )
flavonols (C05903 )
Flavones and Flavonols (C05903 )
Flavones and Flavonols (LMPK12110003 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	277°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.46	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.88 m³·mol⁻¹	ChemAxon
Polarizability	27.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0079-1963700000-1d3775db7c536f63b70c	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (5 TMS)	splash10-0bt9-0000290000-4a7068686e907a319864	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-4290000000-ccb984ce16e32c25d878	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0079-1963700000-1d3775db7c536f63b70c	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0bt9-0000290000-4a7068686e907a319864	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-0590000000-3bfd778520b9c39bc4ba	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0mc0-2150190000-3a2826fb2ce8460675bc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-0090000000-f0101bac1cb6491794f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-0690000000-3afcadc746823bc03ebd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0v4i-5900000000-6a870572cf8a486dd6b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-06-H) , Positive	splash10-000i-4290000000-75bfe61cc0a42797e86a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V, Positive	splash10-000i-0090000000-ead9f201b8c5b6b6e46e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-000i-0190000000-2bc892de84e0225a49cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-052u-1930000000-08779ff26cd586d78e41	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0udr-0920000000-97d144af795812440c46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-000i-0290000000-5573e7fd91cf25805a11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-014s-2920000000-397e01f2d2cf07025409	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-014i-1920000000-891ca58b63b857f31594	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITTOF (LCMS-IT-TOF) , Negative	splash10-0079-0090040000-5111d04af3f3d3e053c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-000i-0950000000-580cab3c0e471a3f4e00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-000i-0950000000-580cab3c0e471a3f4e00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 50V, Negative	splash10-066r-0930000000-f40d69c592d60004cae0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-066r-0930000000-f40d69c592d60004cae0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-000i-0950000000-580cab3c0e471a3f4e00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-000i-0091000000-295f056c177e6e49fb6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 50V, Negative	splash10-066r-0930000000-f40d69c592d60004cae0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-0d8eaf63d3860cdc1cbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-3969010f013a967001da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbi-6790000000-5668e7d87a859b519804	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-4cba2efdae1d7d094e17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0190000000-489c309b159fce3df0d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-4950000000-9d8aab7149b59126c14a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum