Showing Compound Kaempferol 5-glucoside (FDB016663)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:34 UTC

Update date

2019-11-26 03:13:35 UTC

Primary ID

FDB016663

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Kaempferol 5-glucoside

Description

Kaempferol 5-glucoside belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Kaempferol 5-glucoside is found, on average, in the highest concentration within tropical highland blackberries (Rubus adenotrichos) and blackberries (Rubus). Kaempferol 5-glucoside has also been detected, but not quantified in, green vegetables and root vegetables. This could make kaempferol 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 5-glucoside.

CAS Number

34157-80-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	1.54 g/L	ALOGPS
logP	0.3	ALOGPS
logP	-0.46	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.33	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.03 m³·mol⁻¹	ChemAxon
Polarizability	42.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C21H20O11

IUPAC name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

InChI Identifier

InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2

InChI Key

ZSDLSQASILNAAH-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

Classification

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111572 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 56.25%; H 4.50%; O 39.25%	DFC
Melting Point	Mp 213°	DFC
Optical Rotation	[a]D -15 (c, 0.19 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Kaempferol 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001r-8934700000-5e2b84c1d938db4c4492	Spectrum
Predicted GC-MS	Kaempferol 5-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f72-4730119000-45f99878bd4ad902855e	Spectrum
Predicted GC-MS	Kaempferol 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 5-glucoside, TBDMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 5-glucoside, "Kaempferol 5-glucoside,3TBDMS,#3" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000j-0190600000-e1dda94071cdc5714d8e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0190000000-283aa2cf8bb452fa3d09	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap0-3790000000-004fe50c612e8c6014eb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-1261900000-2af6aff1c8d241d9bf0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1290200000-a425cef9f0621b6966a1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n0-3590000000-7383ae457fc45ba57334	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000900000-9397833028e2969baedb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2109400000-be39e1668b88df22b657	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-858c65bd057601f936f5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0004900000-a50dd98cc423bc767c90	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0295-5494400000-8c0201e491985e93b909	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37572

CRC / DFC (Dictionary of Food Compounds) ID

BFG98-E:KSH71-E

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00005143

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Kaempferol 5-glucoside (FDB016663)

Structure for FDB016663 (Kaempferol 5-glucoside)