ChemFOnt: Showing chemical card for (3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000226916)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:33 UTC

Chemfont ID

CFc000226916

Molecule Identification

Common Name

(3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

(R)-Ketoprofen b-D-glucuronide belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on (R)-Ketoprofen b-D-glucuronide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₂₂O₉

Average Molecular Weight

430.409

Monoisotopic Molecular Weight

430.126382288

IUPAC Name

6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)

InChI Key

PBTXSZZKPHBHMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
O-glucuronide
1-o-glucuronide
Aryl-phenylketone
Diphenylmethane
Glucuronic acid or derivatives
Hexose monosaccharide
Benzoyl
Aryl ketone
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.67	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.81 m³·mol⁻¹	ChemAxon
Polarizability	42.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0257082

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13584084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21188200

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000226916)

MOL for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000226916 ((3S,5R,6S)-6-[2-(3-Benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)