ChemFOnt: Showing chemical card for 6-Hydroxymusizin 8-O-glucoside (CFc000282427)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:46 UTC

Chemfont ID

CFc000282427

Molecule Identification

Common Name

6-Hydroxymusizin 8-O-glucoside

Definition

6-hydroxymusizin 8-o-glucoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 6-hydroxymusizin 8-o-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxymusizin 8-o-glucoside can be found in garden rhubarb, which makes 6-hydroxymusizin 8-o-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₉

Average Molecular Weight

394.3726

Monoisotopic Molecular Weight

394.126382302

IUPAC Name

1-(1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one

Traditional Name

1-(1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone

CAS Registry Number

None

SMILES

CC(=O)C1=C(O)C2=C(C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1C

InChI Identifier

InChI=1S/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3/t12-,15-,17+,18-,19-/m1/s1

InChI Key

VJDBDVUFFPRHSF-JZXZQAMYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
1-naphthol
O-glycosyl compound
2-naphthol
Naphthalene
Acetophenone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302911)

Food

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.29 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	0.51	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.04 m³·mol⁻¹	ChemAxon
Polarizability	38.9 Å³	ChemAxon
Number of Rings	3	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

HMDB0302911

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006844

KNApSAcK ID

Not Available

Chemspider ID

62971953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100753

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Hydroxymusizin 8-O-glucoside (CFc000282427)

MOL for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

3D MOL for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

3D SDF for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

3D-SDF for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

PDB for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

3D PDB for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

SMILES for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

INCHI for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

Structure for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)

3D Structure for CFc000282427 (6-Hydroxymusizin 8-O-glucoside)