ChemFOnt: Showing chemical card for 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid (CFc000121954)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:53 UTC

Chemfont ID

CFc000121954

Molecule Identification

Common Name

4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid

Definition

4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one. It is generated by Lactonase enzyme via a lactone-hydrolysis-pattern1 reaction. This lactone-hydrolysis-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoate	Generator

Chemical Formula

C₁₁H₁₄O₆

Average Molecular Weight

242.227

Monoisotopic Molecular Weight

242.079038171

IUPAC Name

4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid

Traditional Name

4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H14O6/c12-7(1-2-10(15)16)3-6-4-8(13)11(17)9(14)5-6/h4-5,7,12-14,17H,1-3H2,(H,15,16)

InChI Key

YQEDZQHHBNDZEM-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

Medium-chain hydroxy acid
Pyrogallol derivative
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0141545)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.01 g/L	ALOGPS
logP	0.49	ALOGPS
logP	0.65	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-2.7	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	5	ChemAxon
Refractivity	58.78 m³·mol⁻¹	ChemAxon
Polarizability	23.67 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

HMDB0141545

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093299

KNApSAcK ID

Not Available

Chemspider ID

74854181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52920331

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid (CFc000121954)

MOL for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

3D MOL for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

3D SDF for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

3D-SDF for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

PDB for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

3D PDB for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

SMILES for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

INCHI for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

Structure for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)

3D Structure for CFc000121954 (4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid)