ChemFOnt: Showing chemical card for 2-(3,4,5-trihydroxyphenyl)acetic acid (CFc000110814)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:30:14 UTC

Chemfont ID

CFc000110814

Molecule Identification

Common Name

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

Definition

2-(3,4,5-trihydroxyphenyl)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium. It is generated by unspecified-gutmicro enzyme via an anthocyanidin-c-ring-fission-pattern3 reaction. This anthocyanidin-c-ring-fission-pattern3 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₈H₈O₅

Average Molecular Weight

184.147

Monoisotopic Molecular Weight

184.037173358

IUPAC Name

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

Traditional Name

(3,4,5-trihydroxyphenyl)acetic acid

CAS Registry Number

None

SMILES

OC(=O)CC1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C8H8O5/c9-5-1-4(3-7(11)12)2-6(10)8(5)13/h1-2,9-10,13H,3H2,(H,11,12)

InChI Key

DOUMISZLKFGEAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Pyrogallols and derivatives

Alternative Parents

Substituents

Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130405)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.21 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.31 m³·mol⁻¹	ChemAxon
Polarizability	16.65 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

HMDB0130405

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089220

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 2-(3,4,5-trihydroxyphenyl)acetic acid (CFc000110814)

MOL for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

3D MOL for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

3D SDF for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

3D-SDF for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

PDB for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

3D PDB for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

SMILES for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

INCHI for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

Structure for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)

3D Structure for CFc000110814 (2-(3,4,5-trihydroxyphenyl)acetic acid)