ChemFOnt: Showing chemical card for {3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid (CFc000115868)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:37:40 UTC

Chemfont ID

CFc000115868

Molecule Identification

Common Name

{3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid

Definition

{3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1,3-bis(3-hydroxyphenyl)propan-1-one. 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-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonate	Generator
{3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulphonate	Generator
{3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₄O₆S

Average Molecular Weight

322.33

Monoisotopic Molecular Weight

322.051109345

IUPAC Name

{3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid

Traditional Name

{3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

OC1=CC=CC(CCC(=O)C2=CC(OS(O)(=O)=O)=CC=C2)=C1

InChI Identifier

InChI=1S/C15H14O6S/c16-13-5-1-3-11(9-13)7-8-15(17)12-4-2-6-14(10-12)21-22(18,19)20/h1-6,9-10,16H,7-8H2,(H,18,19,20)

InChI Key

AATJLXOAHHWVEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retro-dihydrochalcones

Alternative Parents

Substituents

Retro-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Phenylsulfate
Arylsulfate
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135459)

Plant

Plant (HMDB: HMDB0135459)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	0.58	ALOGPS
logP	2.73	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.74 m³·mol⁻¹	ChemAxon
Polarizability	31.1 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

HMDB0135459

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092428

KNApSAcK ID

Not Available

Chemspider ID

74853844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839045

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid (CFc000115868)

MOL for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

PDB for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

Structure for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000115868 ({3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid)