ChemFOnt: Showing chemical card for 2-(2,3,4,5-tetrahydroxyphenyl)acetic acid (CFc000126345)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:36 UTC

Chemfont ID

CFc000126345

Molecule Identification

Common Name

2-(2,3,4,5-tetrahydroxyphenyl)acetic acid

Definition

2-(2,3,4,5-tetrahydroxyphenyl)acetic acid belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6). 2-(2,3,4,5-tetrahydroxyphenyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2,3,4,5-Tetrahydroxyphenyl)acetate	Generator

Chemical Formula

C₈H₈O₆

Average Molecular Weight

200.146

Monoisotopic Molecular Weight

200.032087978

IUPAC Name

2-(2,3,4,5-tetrahydroxyphenyl)acetic acid

Traditional Name

(2,3,4,5-tetrahydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC(O)=C(O)C(O)=C1O

InChI Identifier

InChI=1S/C8H8O6/c9-4-1-3(2-5(10)11)6(12)8(14)7(4)13/h1,9,12-14H,2H2,(H,10,11)

InChI Key

SCDOSKZBLGDIRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinols

Alternative Parents

Substituents

Ubiquinol skeleton
2(hydroxyphenyl)acetic acid
5-unsubstituted pyrrogallol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145936)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.37 g/L	ALOGPS
logP	0.69	ALOGPS
logP	0.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.29 m³·mol⁻¹	ChemAxon
Polarizability	17.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145936

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

91352358

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2,3,4,5-tetrahydroxyphenyl)acetic acid (CFc000126345)

MOL for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

3D MOL for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

3D SDF for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

3D-SDF for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

PDB for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

3D PDB for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

SMILES for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

INCHI for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

Structure for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)

3D Structure for CFc000126345 (2-(2,3,4,5-tetrahydroxyphenyl)acetic acid)