ChemFOnt: Showing chemical card for Dimethylellagic acid glucuronide (CFc000230930)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:53 UTC

Chemfont ID

CFc000230930

Molecule Identification

Common Name

Dimethylellagic acid glucuronide

Definition

Dimethylellagic acid glucuronide belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on Dimethylellagic acid glucuronide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dimethylellagate glucuronide	Generator

Chemical Formula

C₂₂H₁₈O₁₄

Average Molecular Weight

506.372

Monoisotopic Molecular Weight

506.06965526

IUPAC Name

3,4,5-trihydroxy-6-({13-hydroxy-7,14-dimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({13-hydroxy-7,14-dimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C3OC)C(=O)OC1=C24

InChI Identifier

InChI=1S/C22H18O14/c1-31-14-7(23)3-5-9-10-6(21(30)34-16(9)14)4-8(15(32-2)17(10)35-20(5)29)33-22-13(26)11(24)12(25)18(36-22)19(27)28/h3-4,11-13,18,22-26H,1-2H3,(H,27,28)

InChI Key

KHTUHWMIAVJRJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Isocoumarin
Glycosyl compound
Coumarin
2-benzopyran
1-benzopyran
Benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.28 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-0.64	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.58 m³·mol⁻¹	ChemAxon
Polarizability	45.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0251398

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

118033042

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dimethylellagic acid glucuronide (CFc000230930)

MOL for CFc000230930 (Dimethylellagic acid glucuronide)

3D MOL for CFc000230930 (Dimethylellagic acid glucuronide)

3D SDF for CFc000230930 (Dimethylellagic acid glucuronide)

3D-SDF for CFc000230930 (Dimethylellagic acid glucuronide)

PDB for CFc000230930 (Dimethylellagic acid glucuronide)

3D PDB for CFc000230930 (Dimethylellagic acid glucuronide)

SMILES for CFc000230930 (Dimethylellagic acid glucuronide)

INCHI for CFc000230930 (Dimethylellagic acid glucuronide)

Structure for CFc000230930 (Dimethylellagic acid glucuronide)

3D Structure for CFc000230930 (Dimethylellagic acid glucuronide)