ChemFOnt: Showing chemical card for 3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid (CFc000113690)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:27 UTC

Chemfont ID

CFc000113690

Molecule Identification

Common Name

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

Definition

3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic 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}-2-hydroxypropanoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoate	Generator
3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulphooxy)phenyl}-2-hydroxypropanoate	Generator
3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulphooxy)phenyl}-2-hydroxypropanoic acid	Generator

Chemical Formula

C₁₄H₁₈O₈S

Average Molecular Weight

346.35

Monoisotopic Molecular Weight

346.072238714

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C14H18O8S/c1-14(2)12(21-14)7-9-5-8(6-10(15)13(16)17)3-4-11(9)22-23(18,19)20/h3-5,10,12,15H,6-7H2,1-2H3,(H,16,17)(H,18,19,20)

InChI Key

NXKWHBXQCRQICV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylsulfate
Phenoxy compound
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133281)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-0.61	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.51 m³·mol⁻¹	ChemAxon
Polarizability	33.02 Å³	ChemAxon
Number of Rings	2	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

HMDB0133281

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090329

KNApSAcK ID

Not Available

Chemspider ID

74853251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837216

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid (CFc000113690)

MOL for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

3D MOL for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

3D SDF for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

3D-SDF for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

PDB for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

3D PDB for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

SMILES for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

INCHI for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

Structure for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)

3D Structure for CFc000113690 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(sulfooxy)phenyl}-2-hydroxypropanoic acid)