ChemFOnt: Showing chemical card for 6-Hydroxykaempferol 3,6-diglucoside (CFc000336677)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:57 UTC

Chemfont ID

CFc000336677

Molecule Identification

Common Name

6-Hydroxykaempferol 3,6-diglucoside

Definition

6-hydroxykaempferol 3,6-diglucoside 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. 6-hydroxykaempferol 3,6-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxykaempferol 3,6-diglucoside can be found in safflower, which makes 6-hydroxykaempferol 3,6-diglucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₇

Average Molecular Weight

626.5169

Monoisotopic Molecular Weight

626.148299534

IUPAC Name

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

Traditional Name

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

CAS Registry Number

142674-16-6

SMILES

OCC1OC(OC2=C(O)C3=C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C3=O)C=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O17/c28-6-12-15(32)19(36)21(38)26(41-12)43-24-10(31)5-11-14(17(24)34)18(35)25(23(40-11)8-1-3-9(30)4-2-8)44-27-22(39)20(37)16(33)13(7-29)42-27/h1-5,12-13,15-16,19-22,26-34,36-39H,6-7H2

InChI Key

GIHCVNUAKOTVCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.11 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-2.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.42 m³·mol⁻¹	ChemAxon
Polarizability	59.34 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

HMDB0151186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020235

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

14375136

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Hydroxykaempferol 3,6-diglucoside (CFc000336677)

MOL for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

3D MOL for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

3D SDF for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

3D-SDF for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

PDB for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

3D PDB for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

SMILES for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

INCHI for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

Structure for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)

3D Structure for CFc000336677 (6-Hydroxykaempferol 3,6-diglucoside)