ChemFOnt: Showing chemical card for Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside (CFc000281846)

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

CFc000281846

Molecule Identification

Common Name

Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside

Definition

Kaempferol 3-o-beta-d-xylofuranosyl-(1->2)-galactopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-xylofuranosyl-(1->2)-galactopyranoside can be found in horseradish, which makes kaempferol 3-o-beta-d-xylofuranosyl-(1->2)-galactopyranoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Kaempferol 3-O-b-D-xylofuranosyl-(1->2)-galactopyranoside	Generator
Kaempferol 3-O-β-D-xylofuranosyl-(1->2)-galactopyranoside	Generator

Chemical Formula

C₂₆H₂₈O₁₅

Average Molecular Weight

580.4915

Monoisotopic Molecular Weight

580.142820226

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=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/C26H28O15/c27-7-14-17(32)20(35)24(41-25-21(36)18(33)15(8-28)38-25)26(39-14)40-23-19(34)16-12(31)5-11(30)6-13(16)37-22(23)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-21,24-33,35-36H,7-8H2/t14-,15-,17+,18+,20+,21-,24-,25+,26+/m1/s1

InChI Key

YLUNEKLPLRMSOS-JLSVGCCNSA-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
Disaccharide
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Oxane
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: HMDB0302330)

Food

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.9 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.98	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.75 m³·mol⁻¹	ChemAxon
Polarizability	55.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0302330

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004149

KNApSAcK ID

Not Available

Chemspider ID

59696315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-xylofuranosyl-(1->2)-galactopyranoside (CFc000281846)

MOL for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

3D MOL for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

3D SDF for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

3D-SDF for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

PDB for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

3D PDB for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

SMILES for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

INCHI for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

Structure for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)

3D Structure for CFc000281846 (Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside)