ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid (CFc000110859)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:30:18 UTC

Chemfont ID

CFc000110859

Molecule Identification

Common Name

3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3,4,6-tetrahydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-acyl-O-glucuronidation reaction. This aromatic-acyl-O-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₃H₁₄O₁₂

Average Molecular Weight

362.243

Monoisotopic Molecular Weight

362.048525891

IUPAC Name

3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

OC1C(O)C(OC(=O)C2=C(O)C(O)=C(O)C=C2O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C13H14O12/c14-2-1-3(15)5(16)6(17)4(2)12(23)25-13-9(20)7(18)8(19)10(24-13)11(21)22/h1,7-10,13-20H,(H,21,22)

InChI Key

ABWXGLGXOFYLHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130450)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	17.2 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.031	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.54 m³·mol⁻¹	ChemAxon
Polarizability	31.45 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

HMDB0130450

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089265

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

131836587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid (CFc000110859)

MOL for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

3D MOL for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

3D SDF for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

3D-SDF for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

PDB for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

3D PDB for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

SMILES for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

INCHI for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

Structure for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)

3D Structure for CFc000110859 (3,4,5-trihydroxy-6-(2,3,4,6-tetrahydroxybenzoyloxy)oxane-2-carboxylic acid)