ChemFOnt: Showing chemical card for [1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid (CFc000116111)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:38:02 UTC

Chemfont ID

CFc000116111

Molecule Identification

Common Name

[1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid

Definition

[1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-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-Hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonate	Generator
[1-(4-Hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulphonate	Generator
[1-(4-Hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulphonic acid	Generator

Chemical Formula

C₁₁H₁₄O₇S

Average Molecular Weight

290.29

Monoisotopic Molecular Weight

290.046023965

IUPAC Name

[1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxysulfonic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H14O7S/c1-7(12)5-10(18-19(14,15)16)8-3-4-9(13)11(6-8)17-2/h3-4,6,10,13H,5H2,1-2H3,(H,14,15,16)

InChI Key

GVVZMTQKSMPHRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Ether
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135702)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.22 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	0.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.32 m³·mol⁻¹	ChemAxon
Polarizability	26.52 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

HMDB0135702

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092666

KNApSAcK ID

Not Available

Chemspider ID

74853922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839208

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid (CFc000116111)

MOL for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

3D MOL for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

3D SDF for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

3D-SDF for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

PDB for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

3D PDB for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

SMILES for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

INCHI for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

Structure for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)

3D Structure for CFc000116111 ([1-(4-hydroxy-3-methoxyphenyl)-3-oxobutoxy]sulfonic acid)