ChemFOnt: Showing chemical card for 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid (CFc000116313)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:38:20 UTC

Chemfont ID

CFc000116313

Molecule Identification

Common Name

3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid

Definition

3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}propanoic acid. It is generated by unspecified-gutmicro enzyme via a beta-oxidation-of-carbxoylic-acid reaction. This beta-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(3,3-Dimethyloxiran-2-yl)methyl]-4-hydroxybenzoate	Generator

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.24

Monoisotopic Molecular Weight

222.089208931

IUPAC Name

3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid

Traditional Name

3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid

CAS Registry Number

None

SMILES

CC1(C)OC1CC1=C(O)C=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C12H14O4/c1-12(2)10(16-12)6-8-5-7(11(14)15)3-4-9(8)13/h3-5,10,13H,6H2,1-2H3,(H,14,15)

InChI Key

FTOBXGMWCGITQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Hydroxybenzoic acid
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135904)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	2	ALOGPS
logP	2.08	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.38 m³·mol⁻¹	ChemAxon
Polarizability	23.01 Å³	ChemAxon
Number of Rings	2	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

HMDB0135904

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092860

KNApSAcK ID

Not Available

Chemspider ID

74854035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839382

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid (CFc000116313)

MOL for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

3D MOL for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

3D SDF for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

3D-SDF for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

PDB for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

3D PDB for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

SMILES for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

INCHI for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

Structure for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)

3D Structure for CFc000116313 (3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxybenzoic acid)