ChemFOnt: Showing chemical card for 2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid (CFc000117552)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:13 UTC

Chemfont ID

CFc000117552

Molecule Identification

Common Name

2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid

Definition

2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxoacetic acid. It is generated by cyp2c9 enzyme via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetate	Generator

Chemical Formula

C₁₃H₁₄O₆

Average Molecular Weight

266.249

Monoisotopic Molecular Weight

266.079038171

IUPAC Name

2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid

Traditional Name

{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}(oxo)acetic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC1CC1=C(O)C=CC(C(=O)C(O)=O)=C1O

InChI Identifier

InChI=1S/C13H14O6/c1-13(2)9(19-13)5-7-8(14)4-3-6(10(7)15)11(16)12(17)18/h3-4,9,14-15H,5H2,1-2H3,(H,17,18)

InChI Key

MSBXVJVMAOFBNG-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

Benzoyl
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alpha-keto acid
Monocyclic benzene moiety
Keto acid
Alpha-hydroxy ketone
Vinylogous acid
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137143)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.22 g/L	ALOGPS
logP	1.97	ALOGPS
logP	2.28	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.3 m³·mol⁻¹	ChemAxon
Polarizability	25.96 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

HMDB0137143

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid (CFc000117552)

MOL for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

3D MOL for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

3D SDF for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

3D-SDF for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

PDB for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

3D PDB for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

SMILES for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

INCHI for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

Structure for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)

3D Structure for CFc000117552 (2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dihydroxyphenyl}-2-oxoacetic acid)