ChemFOnt: Showing chemical card for Kaempferol 3-O-beta-D-xylofuranoside (CFc000281845)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:38 UTC

Chemfont ID

CFc000281845

Molecule Identification

Common Name

Kaempferol 3-O-beta-D-xylofuranoside

Definition

Kaempferol 3-o-beta-d-xylofuranoside is also known as kaempferol-3-O-alpha-L-arabinofuranoside. Kaempferol 3-o-beta-d-xylofuranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-xylofuranoside can be found in horseradish, which makes kaempferol 3-o-beta-d-xylofuranoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Kaempferol 3-O-b-D-xylofuranoside	Generator
Kaempferol 3-O-β-D-xylofuranoside	Generator
Kaempferol-3-O-alpha-L-arabinofuranoside	MeSH

Chemical Formula

C₂₀H₁₈O₁₀

Average Molecular Weight

418.3509

Monoisotopic Molecular Weight

418.089996796

IUPAC Name

3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

None

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m1/s1

InChI Key

POQICXMTUPVZMX-WNJKXWAASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
Pentose monosaccharide
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monosaccharide
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302329)

Food

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.02 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.79	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.33 m³·mol⁻¹	ChemAxon
Polarizability	39.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302329

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004148

KNApSAcK ID

C00005132

Chemspider ID

4678014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5748554

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 3-O-beta-D-xylofuranoside (CFc000281845)

MOL for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

3D MOL for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

3D SDF for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

3D-SDF for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

PDB for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

3D PDB for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

SMILES for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

INCHI for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

Structure for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)

3D Structure for CFc000281845 (Kaempferol 3-O-beta-D-xylofuranoside)