Showing chemical card for 3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid (CFc000108800)

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

CFc000108800

Molecule Identification

Common Name

3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid

Definition

3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)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

MOL for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

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3D MOL for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

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3D SDF for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

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3D-SDF for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

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PDB for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

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3D PDB for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

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SMILES for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2O)=C1

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INCHI for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

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

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Structure for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

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3D Structure for CFc000108800 (3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

Synonyms

Value	Source
3-Hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoate	Generator
3-Hydroxy-4-(sulphooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoate	Generator
3-Hydroxy-4-(sulphooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid	Generator

Chemical Formula

C₁₄H₁₀O₁₃S

Average Molecular Weight

418.28

Monoisotopic Molecular Weight

417.984211556

IUPAC Name

3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid

Traditional Name

3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid

CAS Registry Number

None

SMILES

OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2O)=C1

InChI Identifier

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

InChI Key

CTVDHZDJDNSIRH-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

Ubiquinols
Gallic acid and derivatives
p-Hydroxybenzoic acid esters
o-Hydroxybenzoic acid esters
m-Hydroxybenzoic acid esters
Phenylsulfates
Salicylic acid and derivatives
Phenol esters
5-unsubstituted pyrrogallols
Benzoic acids
Phenoxy compounds
Benzoyl derivatives
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Sulfuric acid monoesters
Dicarboxylic acids and derivatives
Vinylogous acids
Carboxylic acid esters
Polyols
Carboxylic acids
Hydrocarbon derivatives
Organic oxides

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128391)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	0.75	ALOGPS
logP	2.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-4.3	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	34.92 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

HMDB0128391

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087246

KNApSAcK ID

Not Available

Chemspider ID

74852191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834731

PDB ID

Not Available

ChEBI ID

189020

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available