ChemFOnt: Showing chemical card for 3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid (CFc000106887)

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

CFc000106887

Molecule Identification

Common Name

3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid

Definition

3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-3-hydroxypropan-1-one. It is generated by unspecified-gutmicro enzyme via a keto-hydrolysis-pattern5 reaction. This keto-hydrolysis-pattern5 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2,4-Dihydroxyphenyl)-3-hydroxypropanoate	Generator

Chemical Formula

C₉H₁₀O₅

Average Molecular Weight

198.174

Monoisotopic Molecular Weight

198.052823422

IUPAC Name

3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid

Traditional Name

3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H10O5/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8,10-12H,4H2,(H,13,14)

InChI Key

PVWIHOMWIFSSAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126478)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.42 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.37	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-3.2	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	3	ChemAxon
Refractivity	47.29 m³·mol⁻¹	ChemAxon
Polarizability	18.13 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

HMDB0126478

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085353

KNApSAcK ID

Not Available

Chemspider ID

65730697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832896

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid (CFc000106887)

MOL for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

3D MOL for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

3D SDF for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

3D-SDF for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

PDB for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

3D PDB for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

SMILES for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

INCHI for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

Structure for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)

3D Structure for CFc000106887 (3-(2,4-dihydroxyphenyl)-3-hydroxypropanoic acid)