ChemFOnt: Showing chemical card for Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside (CFc000282563)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:02 UTC

Chemfont ID

CFc000282563

Molecule Identification

Common Name

Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside

Definition

Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside can be found in broad bean, which makes kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2R,3R,4R,5R,6S)-4,5-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₀

Average Molecular Weight

782.696

Monoisotopic Molecular Weight

782.226943784

IUPAC Name

[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

None

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@@H](COC(C)=O)O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H42O20/c1-11-21(39)24(42)27(45)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)32(23(20)41)55-35-29(47)26(44)31(19(53-35)10-48-13(3)36)54-34-28(46)25(43)22(40)12(2)50-34/h4-9,11-12,19,21-22,24-29,31,33-35,37-40,42-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24+,25+,26+,27+,28+,29+,31-,33-,34-,35-/m0/s1

InChI Key

IFTOSMFHWXENQT-SYMHMSKTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303047)

Food

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.14 g/L	ALOGPS
logP	0.27	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	310.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.92 m³·mol⁻¹	ChemAxon
Polarizability	75.35 Å³	ChemAxon
Number of Rings	6	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

HMDB0303047

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007491

KNApSAcK ID

Not Available

Chemspider ID

59696434

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-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside (CFc000282563)

MOL for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D MOL for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D SDF for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D-SDF for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

PDB for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D PDB for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

SMILES for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

INCHI for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

Structure for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)

3D Structure for CFc000282563 (Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside)