ChemFOnt: Showing chemical card for {[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid (CFc000105364)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:16 UTC

Chemfont ID

CFc000105364

Molecule Identification

Common Name

{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid

Definition

{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme 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-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonate	Generator
{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulphonate	Generator
{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₀H₁₂O₈S

Average Molecular Weight

292.26

Monoisotopic Molecular Weight

292.02528852

IUPAC Name

{[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid

Traditional Name

[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxysulfonic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H12O8S/c1-17-10(13)9(18-19(14,15)16)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,14,15,16)

InChI Key

SIOJWLLTRORSNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Fatty acyl
Organic sulfuric acid or derivatives
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0124955)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.78 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	0.78	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.18 m³·mol⁻¹	ChemAxon
Polarizability	25.7 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

HMDB0124955

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB083875

KNApSAcK ID

Not Available

Chemspider ID

74851569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831517

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid (CFc000105364)

MOL for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

PDB for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

SMILES for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

INCHI for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

Structure for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000105364 ({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid)