ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid (CFc000107047)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:44 UTC

Chemfont ID

CFc000107047

Molecule Identification

Common Name

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

Definition

3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4,5-trihydroxybenzoic 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-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₃H₁₄O₁₁

Average Molecular Weight

346.244

Monoisotopic Molecular Weight

346.053611271

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C13H14O11/c14-4-1-3(2-5(15)6(4)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13-19H,(H,20,21)

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126638)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.1 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.56 m³·mol⁻¹	ChemAxon
Polarizability	30.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0126638

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085506

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

131833022

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-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid (CFc000107047)

MOL for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

3D MOL for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

3D SDF for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

3D-SDF for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

PDB for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

3D PDB for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

SMILES for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

INCHI for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

Structure for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)

3D Structure for CFc000107047 (3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid)