ChemFOnt: Showing chemical card for 3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid (CFc000113606)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:20 UTC

Chemfont ID

CFc000113606

Molecule Identification

Common Name

3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid

Definition

3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-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-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoate	Generator

Chemical Formula

C₁₄H₁₈O₅

Average Molecular Weight

266.293

Monoisotopic Molecular Weight

266.11542368

IUPAC Name

3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid

Traditional Name

3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C14H18O5/c1-14(2)12(19-14)7-9-5-8(3-4-10(9)15)6-11(16)13(17)18/h3-5,11-12,15-16H,6-7H2,1-2H3,(H,17,18)

InChI Key

LMTXUJRDHMJNMY-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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133197)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	1.81	ALOGPS
logP	1.63	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.52 m³·mol⁻¹	ChemAxon
Polarizability	27.84 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

HMDB0133197

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090248

KNApSAcK ID

Not Available

Chemspider ID

74853219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837143

PDB ID

Not Available

ChEBI ID

186864

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid (CFc000113606)

MOL for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

3D MOL for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

3D SDF for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

3D-SDF for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

PDB for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

3D PDB for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

SMILES for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

INCHI for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

Structure for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)

3D Structure for CFc000113606 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid)