ChemFOnt: Showing chemical card for {4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid (CFc000105716)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:47 UTC

Chemfont ID

CFc000105716

Molecule Identification

Common Name

{4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

Definition

{4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(2,3,4,6-tetrahydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propane-1,2-dione. 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
{4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonate	Generator
{4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulphonate	Generator
{4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₂O₁₂S

Average Molecular Weight

416.31

Monoisotopic Molecular Weight

416.004947

IUPAC Name

{4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

OC1=CC(CC(=O)C(=O)C2=C(O)C(O)=C(O)C=C2O)=CC(O)=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C15H12O12S/c16-6-4-8(18)13(22)14(23)11(6)12(21)7(17)1-5-2-9(19)15(10(20)3-5)27-28(24,25)26/h2-4,16,18-20,22-23H,1H2,(H,24,25,26)

InChI Key

XJVWEDXDEYCQPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Acylphloroglucinol derivative
Butyrophenone
Phenylsulfate
Arylsulfate
Benzenetriol
Phenoxy compound
Aryl ketone
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Alpha-diketone
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Polyol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125307)

Plant

Plant (HMDB: HMDB0125307)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	1.16	ALOGPS
logP	3.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.39 m³·mol⁻¹	ChemAxon
Polarizability	34.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0125307

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084221

KNApSAcK ID

Not Available

Chemspider ID

74851687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831832

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid (CFc000105716)

MOL for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000105716 ({4-[2,3-dioxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)