ChemFOnt: Showing chemical card for 5-ethenylbenzene-1,2,3-triol (CFc000105937)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:06 UTC

Chemfont ID

CFc000105937

Molecule Identification

Common Name

5-ethenylbenzene-1,2,3-triol

Definition

5-ethenylbenzene-1,2,3-triol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid. It is generated by Hydroxycinnamate-decarboxylase enzyme via a hydroxycinnamic-acid-decarboxylation reaction. This hydroxycinnamic-acid-decarboxylation occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₈O₃

Average Molecular Weight

152.149

Monoisotopic Molecular Weight

152.047344118

IUPAC Name

5-ethenylbenzene-1,2,3-triol

Traditional Name

5-ethenylbenzene-1,2,3-triol

CAS Registry Number

None

SMILES

OC1=CC(C=C)=CC(O)=C1O

InChI Identifier

InChI=1S/C8H8O3/c1-2-5-3-6(9)8(11)7(10)4-5/h2-4,9-11H,1H2

InChI Key

ZZMFDMIBZYLXQE-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
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125528)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.8	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.69 m³·mol⁻¹	ChemAxon
Polarizability	14.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0125528

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084407

KNApSAcK ID

Not Available

Chemspider ID

11265650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22247518

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-ethenylbenzene-1,2,3-triol (CFc000105937)

MOL for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

3D MOL for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

3D SDF for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

3D-SDF for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

PDB for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

3D PDB for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

SMILES for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

INCHI for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

Structure for CFc000105937 (5-ethenylbenzene-1,2,3-triol)

3D Structure for CFc000105937 (5-ethenylbenzene-1,2,3-triol)