ChemFOnt: Showing chemical card for 3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid (CFc000111553)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:19 UTC

Chemfont ID

CFc000111553

Molecule Identification

Common Name

3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid

Definition

3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3-hydroxy-4-methoxyphenyl)propanoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[4-Methoxy-3-(sulfooxy)phenyl]propanoate	Generator
3-[4-Methoxy-3-(sulphooxy)phenyl]propanoate	Generator
3-[4-Methoxy-3-(sulphooxy)phenyl]propanoic acid	Generator
Dihydro isoferulate 3-O-sulfate	HMDB
Dihydro isoferulate 3-O-sulphate	HMDB
Dihydro isoferulic acid 3-O-sulfuric acid	HMDB
Dihydro isoferulic acid 3-O-sulphuric acid	HMDB

Chemical Formula

C₁₀H₁₂O₇S

Average Molecular Weight

276.26

Monoisotopic Molecular Weight

276.0303739

IUPAC Name

3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid

Traditional Name

3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)

InChI Key

QZIYZVFIROFZCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylsulfate
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0131144)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0131144)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0131144)

Tea

Tea products (HMDB: HMDB0131144)

Fat and oil

Olive oil (HMDB: HMDB0131144)

Fruit

Fruits (HMDB: HMDB0131144)

Vegetable

Vegetables (HMDB: HMDB0131144)

Legumes (HMDB: HMDB0131144)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0131144)

Nut

Nuts (HMDB: HMDB0131144)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0131144)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	1.12	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.4 m³·mol⁻¹	ChemAxon
Polarizability	24.94 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

HMDB0131144

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089544

KNApSAcK ID

Not Available

Chemspider ID

35805171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49844179

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid (CFc000111553)

MOL for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

3D MOL for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

3D SDF for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

3D-SDF for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

PDB for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

3D PDB for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

SMILES for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

INCHI for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

Structure for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)

3D Structure for CFc000111553 (3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid)