ChemFOnt: Showing chemical card for 4-Methylgallic acid 3-glucuronide (CFc000220715)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:01 UTC

Chemfont ID

CFc000220715

Molecule Identification

Common Name

4-Methylgallic acid 3-glucuronide

Definition

4-Methylgallic acid 3-glucuronide belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on 4-Methylgallic acid 3-glucuronide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methylgallate 3-glucuronide	Generator
(2S,4S,6S)-6-(5-Carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₄H₁₆O₁₁

Average Molecular Weight

360.271

Monoisotopic Molecular Weight

360.069261335

IUPAC Name

(2S,4S,6S)-6-(5-carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,4S,6S)-6-(5-carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

[H][C@@]1(OC2=CC(=CC(O)=C2OC)C(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O

InChI Identifier

InChI=1S/C14H16O11/c1-23-10-5(15)2-4(12(19)20)3-6(10)24-14-9(18)7(16)8(17)11(25-14)13(21)22/h2-3,7-9,11,14-18H,1H3,(H,19,20)(H,21,22)/t7-,8?,9?,11-,14+/m0/s1

InChI Key

OEYVJQPXEVSKDH-NJNVDNPHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
P-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240462)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240462)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240462)

Tea

Tea products (HMDB: HMDB0240462)

Fat and oil

Olive oil (HMDB: HMDB0240462)

Fruit

Fruits (HMDB: HMDB0240462)

Vegetable

Vegetables (HMDB: HMDB0240462)

Legumes (HMDB: HMDB0240462)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240462)

Nut

Nuts (HMDB: HMDB0240462)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240462)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.5 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-1.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.75 m³·mol⁻¹	ChemAxon
Polarizability	31.98 Å³	ChemAxon
Number of Rings	2	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

HMDB0240462

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093642

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Methylgallic acid 3-glucuronide (CFc000220715)

MOL for CFc000220715 (4-Methylgallic acid 3-glucuronide)

3D MOL for CFc000220715 (4-Methylgallic acid 3-glucuronide)

3D SDF for CFc000220715 (4-Methylgallic acid 3-glucuronide)

3D-SDF for CFc000220715 (4-Methylgallic acid 3-glucuronide)

PDB for CFc000220715 (4-Methylgallic acid 3-glucuronide)

3D PDB for CFc000220715 (4-Methylgallic acid 3-glucuronide)

SMILES for CFc000220715 (4-Methylgallic acid 3-glucuronide)

INCHI for CFc000220715 (4-Methylgallic acid 3-glucuronide)

Structure for CFc000220715 (4-Methylgallic acid 3-glucuronide)

3D Structure for CFc000220715 (4-Methylgallic acid 3-glucuronide)