ChemFOnt: Showing chemical card for {2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid (CFc000150430)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:05 UTC

Chemfont ID

CFc000150430

Molecule Identification

Common Name

{2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid

Definition

{2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid 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. Based on a literature review very few articles have been published on {2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonate	Generator
{2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulphonate	Generator
{2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₆H₂₄O₁₆S

Average Molecular Weight

624.52

Monoisotopic Molecular Weight

624.078505867

IUPAC Name

{2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid

Traditional Name

{2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(OC(=O)C2=CC=C(O)C=C2)C(OS(O)(=O)=O)C1O)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C26H24O16S/c27-9-17-21(34)24(42-43(37,38)39)25(41-26(36)10-1-4-12(28)5-2-10)23(40-17)19-16(32)8-15(31)18(22(19)35)20(33)11-3-6-13(29)14(30)7-11/h1-8,17,21,23-25,27-32,34-35H,9H2,(H,37,38,39)

InChI Key

GTZLOOBBVRWVOT-UHFFFAOYSA-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
Benzophenone
Aryl-phenylketone
Diphenylmethane
Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
C-glycosyl compound
Benzoate ester
Phloroglucinol derivative
Benzoic acid or derivatives
Benzenetriol
Aryl ketone
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.84 g/L	ALOGPS
logP	1.06	ALOGPS
logP	0.69	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	278.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	141.45 m³·mol⁻¹	ChemAxon
Polarizability	57.64 Å³	ChemAxon
Number of Rings	4	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

HMDB0170022

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid (CFc000150430)

MOL for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

3D MOL for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

3D SDF for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

3D-SDF for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

PDB for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

3D PDB for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

SMILES for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

INCHI for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

Structure for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)

3D Structure for CFc000150430 ({2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-5-hydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid)