ChemFOnt: Showing chemical card for [2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid (CFc000113562)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:16 UTC

Chemfont ID

CFc000113562

Molecule Identification

Common Name

[2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid

Definition

[2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2,6-Dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonate	Generator
[2,6-Dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulphonate	Generator
[2,6-Dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₃H₁₆O₁₃S

Average Molecular Weight

412.32

Monoisotopic Molecular Weight

412.031161749

IUPAC Name

[2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid

Traditional Name

[2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C13H16O13S/c14-3-7-11(8(17)9(18)13(20)24-7)25-12(19)4-1-5(15)10(6(16)2-4)26-27(21,22)23/h1-2,7-9,11,13-18,20H,3H2,(H,21,22,23)

InChI Key

JNIHGFMIWSXHTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Hexose monosaccharide
Gallic acid or derivatives
M-hydroxybenzoic acid ester
Phenylsulfate
Benzoate ester
Arylsulfate
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Resorcinol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133153)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	24.3 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.68 m³·mol⁻¹	ChemAxon
Polarizability	35.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0133153

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090205

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

131837111

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid (CFc000113562)

MOL for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

PDB for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

SMILES for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

INCHI for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

Structure for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000113562 ([2,6-dihydroxy-4-({[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid)