ChemFOnt: Showing chemical card for 3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid (CFc000108790)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:17 UTC

Chemfont ID

CFc000108790

Molecule Identification

Common Name

3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid

Definition

3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,4,5-trihydroxy-3-(3,4,5-trihydroxybenzoyloxy)benzoic acid. 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
3-[3,5-Dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoate	Generator
3-[3,5-Dihydroxy-4-(sulphooxy)benzoyloxy]-2,4,5-trihydroxybenzoate	Generator
3-[3,5-Dihydroxy-4-(sulphooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₁₄H₁₀O₁₃S

Average Molecular Weight

418.28

Monoisotopic Molecular Weight

417.984211556

IUPAC Name

3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid

Traditional Name

3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C14H10O13S/c15-6-3-5(13(20)21)9(18)12(10(6)19)26-14(22)4-1-7(16)11(8(17)2-4)27-28(23,24)25/h1-3,15-19H,(H,20,21)(H,23,24,25)

InChI Key

YADZALMYVZFKMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Ubiquinol skeleton
Gallic acid or derivatives
Trihydroxybenzoic acid
M-hydroxybenzoic acid ester
Phenylsulfate
Arylsulfate
Hydroxybenzoic acid
Phenol ester
Benzoate ester
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Hydroxyquinol derivative
Benzoic acid
Resorcinol
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Vinylogous acid
Organic sulfuric acid or derivatives
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128381)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	0.81	ALOGPS
logP	4.25	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	228.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.99 m³·mol⁻¹	ChemAxon
Polarizability	34.99 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

HMDB0128381

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087236

KNApSAcK ID

Not Available

Chemspider ID

74852188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834721

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid (CFc000108790)

MOL for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

3D MOL for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

3D SDF for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

3D-SDF for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

PDB for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

3D PDB for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

SMILES for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

INCHI for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

Structure for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)

3D Structure for CFc000108790 (3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-2,4,5-trihydroxybenzoic acid)