ChemFOnt: Showing chemical card for {6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid (CFc000111724)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:34 UTC

Chemfont ID

CFc000111724

Molecule Identification

Common Name

{6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid

Definition

{6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxyoxan-2-one. 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
{6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonate	Generator
{6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulphonate	Generator
{6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₂₀O₉S

Average Molecular Weight

376.38

Monoisotopic Molecular Weight

376.082803398

IUPAC Name

{6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid

Traditional Name

{6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1CC(CCC2=CC(O)=C(OC)C=C2)OC(=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C15H20O9S/c1-21-12-6-4-9(7-11(12)16)3-5-10-8-13(22-2)14(15(17)23-10)24-25(18,19)20/h4,6-7,10,13-14,16H,3,5,8H2,1-2H3,(H,18,19,20)

InChI Key

VTSSCODDRITDFU-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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Delta_valerolactone
Delta valerolactone
Monocyclic benzene moiety
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131315)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.13 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	1.33	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.55 m³·mol⁻¹	ChemAxon
Polarizability	35.84 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

HMDB0131315

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid (CFc000111724)

MOL for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

PDB for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

SMILES for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

INCHI for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

Structure for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000111724 ({6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-2-oxooxan-3-yl}oxidanesulfonic acid)