ChemFOnt: Showing chemical card for (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid (CFc000222841)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:59 UTC

Chemfont ID

CFc000222841

Molecule Identification

Common Name

(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid

Definition

(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid 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 (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₂₀O₁₀

Average Molecular Weight

360.315

Monoisotopic Molecular Weight

360.105646844

IUPAC Name

3,4,5-trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C(O)COC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C15H20O10/c1-23-9-4-6(2-3-7(9)16)8(17)5-24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,8,10-13,15-20H,5H2,1H3,(H,21,22)

InChI Key

JSGYXENDBAJOJI-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
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Oxane
Pyran
Benzenoid
Monosaccharide
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Organic oxide
Carbonyl group
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	15.8 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.56 m³·mol⁻¹	ChemAxon
Polarizability	34.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0242591

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21428956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14402156

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid (CFc000222841)

MOL for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D MOL for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D SDF for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D-SDF for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

PDB for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D PDB for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

SMILES for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

INCHI for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

Structure for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D Structure for CFc000222841 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)