ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid (CFc000146258)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:43 UTC

Chemfont ID

CFc000146258

Molecule Identification

Common Name

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

Definition

3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid belongs to the class of organic compounds known as s-glucuronides. These are carbohydrate derivatives containing glucuronic acid linked to another substance through a S-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-(phenylsulphanyl)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-(phenylsulphanyl)oxane-2-carboxylic acid	Generator
Phenyl-b-D-thioglucuronate	Generator
Phenyl-b-D-thioglucuronic acid	Generator
Phenyl-beta-D-thioglucuronate	Generator
Phenyl-β-D-thioglucuronate	Generator
Phenyl-β-D-thioglucuronic acid	Generator

Chemical Formula

C₁₂H₁₄O₆S

Average Molecular Weight

286.3

Monoisotopic Molecular Weight

286.051109345

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC(C1O)C(O)=O)SC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H14O6S/c13-7-8(14)10(11(16)17)18-12(9(7)15)19-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)

InChI Key

XXJOOMMTHULGSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as s-glucuronides. These are carbohydrate derivatives containing glucuronic acid linked to another substance through a S-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

S-glucuronides

Alternative Parents

Substituents

S-glucuronide
1-s-glucuronide
Glycosyl compound
S-glycosyl compound
Aryl thioether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Oxane
Pyran
Benzenoid
Monothioacetal
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Sulfenyl compound
Organic oxide
Organosulfur compound
Alcohol
Hydrocarbon derivative
Carbonyl group
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	19.7 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	0.12	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.59 m³·mol⁻¹	ChemAxon
Polarizability	27.48 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

HMDB0165850

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10746085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21989525

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-(phenylsulfanyl)oxane-2-carboxylic acid (CFc000146258)

MOL for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

3D MOL for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

3D SDF for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

3D-SDF for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

PDB for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

3D PDB for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

SMILES for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

INCHI for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

Structure for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)

3D Structure for CFc000146258 (3,4,5-trihydroxy-6-(phenylsulfanyl)oxane-2-carboxylic acid)