ChemFOnt: Showing chemical card for Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) (CFc000281476)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:54 UTC

Chemfont ID

CFc000281476

Molecule Identification

Common Name

Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside)

Definition

Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is considered to be a flavonoid lipid molecule. Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) can be found in leek, which makes kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₇H₃₈O₁₉

Average Molecular Weight

786.692

Monoisotopic Molecular Weight

786.200729004

IUPAC Name

(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

352284-18-5

SMILES

[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/t23?,24?,27-,29-,30+,31?,33+,35?,36-,37-/m0/s1

InChI Key

YVMXOWMAJXNETB-PPFWDYGCSA-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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
1-benzopyran
Benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
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: HMDB0301960)

Food

Vegetable

Onion-family vegetable

Leek (FooDB: FOOD00007)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	1.52	ALOGPS
logP	0.96	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.72 m³·mol⁻¹	ChemAxon
Polarizability	76.46 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

HMDB0301960

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162945676

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) (CFc000281476)

MOL for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D MOL for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D SDF for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D-SDF for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

PDB for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D PDB for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

SMILES for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

INCHI for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

Structure for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D Structure for CFc000281476 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))