ChemFOnt: Showing chemical card for {[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid (CFc000113370)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:33:59 UTC

Chemfont ID

CFc000113370

Molecule Identification

Common Name

{[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid

Definition

{[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-hydroxy-1-(4-methoxyphenyl)-4-methylpentan-3-one. 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
{[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonate	Generator
{[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulphonate	Generator
{[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₃H₁₈O₆S

Average Molecular Weight

302.34

Monoisotopic Molecular Weight

302.082409474

IUPAC Name

{[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid

Traditional Name

[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxysulfonic acid

CAS Registry Number

None

SMILES

COC1=CC=C(C=C1)C(CC(=O)C(C)C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C13H18O6S/c1-9(2)12(14)8-13(19-20(15,16)17)10-4-6-11(18-3)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,15,16,17)

InChI Key

NCWBBSZRDHCTMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132961)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	0.07	ALOGPS
logP	2.45	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	72.54 m³·mol⁻¹	ChemAxon
Polarizability	29.52 Å³	ChemAxon
Number of Rings	1	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

HMDB0132961

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090016

KNApSAcK ID

Not Available

Chemspider ID

74853065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131836951

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid (CFc000113370)

MOL for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

3D MOL for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

3D SDF for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

3D-SDF for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

PDB for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

3D PDB for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

SMILES for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

INCHI for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

Structure for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)

3D Structure for CFc000113370 ({[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}sulfonic acid)