ChemFOnt: Showing chemical card for 3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid (CFc000113691)

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

CFc000113691

Molecule Identification

Common Name

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

Definition

3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic 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 family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoate	Generator
3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulphooxy)propanoate	Generator
3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulphooxy)propanoic 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-hydroxyphenyl}-2-(sulfooxy)propanoic acid

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

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

InChI Key

QZZDVYASDXWCRD-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
Monocyclic benzene moiety
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133282)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.69 g/L	ALOGPS
logP	0.08	ALOGPS
logP	1.69	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.2	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 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

HMDB0133282

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090330

KNApSAcK ID

Not Available

Chemspider ID

74853252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837217

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-hydroxyphenyl}-2-(sulfooxy)propanoic acid (CFc000113691)

MOL for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

3D MOL for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

3D SDF for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

3D-SDF for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

PDB for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

3D PDB for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

SMILES for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

INCHI for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

Structure for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)

3D Structure for CFc000113691 (3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-(sulfooxy)propanoic acid)