ChemFOnt: Showing chemical card for 6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000121441)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:07 UTC

Chemfont ID

CFc000121441

Molecule Identification

Common Name

6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-3-phenylbutanoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an alkyl-OH-glucuronidation reaction. This alkyl-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(3-Carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₀O₉

Average Molecular Weight

356.327

Monoisotopic Molecular Weight

356.110732224

IUPAC Name

6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OCC(CC(O)=O)C2=CC=CC=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C16H20O9/c17-10(18)6-9(8-4-2-1-3-5-8)7-24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-5,9,11-14,16,19-21H,6-7H2,(H,17,18)(H,22,23)

InChI Key

FHJMJGQFCVGKRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
3-phenylpropanoic-acid
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Benzenoid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0141032)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.2 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-0.47	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.65 m³·mol⁻¹	ChemAxon
Polarizability	34.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0141032

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-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000121441)

MOL for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000121441 (6-(3-carboxy-2-phenylpropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)