ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid (CFc000148827)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:08 UTC

Chemfont ID

CFc000148827

Molecule Identification

Common Name

3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid

Definition

SCHEMBL21594820 belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on SCHEMBL21594820.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈O₇

Average Molecular Weight

298.291

Monoisotopic Molecular Weight

298.10525292

IUPAC Name

3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid

Traditional Name

2-phenylethanol glucuronide

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OCCC2=CC=CC=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)

InChI Key

HIXLLXLCNONZRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.4 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	0.044	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.91 m³·mol⁻¹	ChemAxon
Polarizability	29.56 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

HMDB0168419

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4932203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6426769

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid (CFc000148827)

MOL for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

3D MOL for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

3D SDF for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

3D-SDF for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

PDB for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

3D PDB for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

SMILES for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

INCHI for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

Structure for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)

3D Structure for CFc000148827 (3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid)