ChemFOnt: Showing chemical card for 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate (CFc000041539)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:35 UTC

Chemfont ID

CFc000041539

Molecule Identification

Common Name

3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate

Definition

3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate is a metabolite found in urine of individuals that have consumed whole grains. It is a particularly strong biomarker for whole grain rye bread consumption (PMID: 23307617 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,5-Dihydroxyphenyl)-1-propanoate sulfate	Generator
3-(3,5-Dihydroxyphenyl)-1-propanoate sulphate	Generator
3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulfuric acid	Generator
3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulphuric acid	Generator

Chemical Formula

C₉H₁₀O₇S

Average Molecular Weight

262.237

Monoisotopic Molecular Weight

262.014723364

IUPAC Name

sulfo 3-(3,5-dihydroxyphenyl)propanoate

Traditional Name

sulfo 3-(3,5-dihydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

OC1=CC(CCC(=O)OS(O)(=O)=O)=CC(O)=C1

InChI Identifier

InChI=1S/C9H10O7S/c10-7-3-6(4-8(11)5-7)1-2-9(12)16-17(13,14)15/h3-5,10-11H,1-2H2,(H,13,14,15)

InChI Key

IZEZNNYKKNVXNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0061117)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.92 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	0.97	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.21 m³·mol⁻¹	ChemAxon
Polarizability	23.47 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

HMDB0061117

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

131770033

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate (CFc000041539)

MOL for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D MOL for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D SDF for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D-SDF for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

PDB for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D PDB for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

SMILES for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

INCHI for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

Structure for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D Structure for CFc000041539 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)