ChemFOnt: Showing chemical card for 2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid (CFc000106889)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:30 UTC

Chemfont ID

CFc000106889

Molecule Identification

Common Name

2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid

Definition

2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid. It is generated by unspecified-gutmicro enzyme via an alpha-oxidation-of-carbxoylic-acid reaction. This alpha-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2,4-Dihydroxyphenyl)-2-hydroxyacetate	Generator

Chemical Formula

C₈H₈O₅

Average Molecular Weight

184.147

Monoisotopic Molecular Weight

184.037173358

IUPAC Name

2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid

Traditional Name

(2,4-dihydroxyphenyl)(hydroxy)acetic acid

CAS Registry Number

None

SMILES

OC(C(O)=O)C1=C(O)C=C(O)C=C1

InChI Identifier

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

InChI Key

MKYYZQIFQZZOSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126480)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	0.69	ALOGPS
logP	0.29	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-4.2	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	42.67 m³·mol⁻¹	ChemAxon
Polarizability	16.43 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

HMDB0126480

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085355

KNApSAcK ID

Not Available

Chemspider ID

50075036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15708981

PDB ID

Not Available

ChEBI ID

184326

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid (CFc000106889)

MOL for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

3D MOL for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

3D SDF for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

3D-SDF for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

PDB for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

3D PDB for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

SMILES for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

INCHI for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

Structure for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)

3D Structure for CFc000106889 (2-(2,4-dihydroxyphenyl)-2-hydroxyacetic acid)