ChemFOnt: Showing chemical card for 6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140859)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:04 UTC

Chemfont ID

CFc000140859

Molecule Identification

Common Name

6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

Chondroitin 4-sulfate, also known as sulfate, chondroitin or translagen, 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 a significant number of articles have been published on Chondroitin 4-sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chondroitin 4-sulfuric acid	Generator
Chondroitin 4-sulphate	Generator
Chondroitin 4-sulphuric acid	Generator
Chondroitin sulfate 4 sulfate, sodium salt	MeSH
Chondroitin sulfate, iron (+3) salt	MeSH
Chondroitin sulfate, iron salt	MeSH
Chondroitin sulfate, sodium	MeSH
Chondroitin sulfate, sodium salt	MeSH
Sulfate, chondroitin	MeSH
Sulfates, chondroitin	MeSH
Translagen	MeSH
Blutal	MeSH
Chondroitin 4 sulfate	MeSH
Chondroitin 4 sulfate, potassium salt	MeSH
Chondroitin 4-sulfate, potassium salt	MeSH
Chondroitin 6 sulfate, sodium salt	MeSH
Chondroitin sulfate 4-sulfate, sodium salt	MeSH
Chondroitin sulfate a	MeSH
Chondroitin sulfate, potassium salt	MeSH
Chondroitin sulfate, zinc salt	MeSH
Chondroitin sulfates	MeSH
Chondroitin 6 sulfate	MeSH
Chondroitin 6-sulfate, potassium salt	MeSH
Chondroitin sulfate	MeSH
Chondroitin sulfate C	MeSH
Chondroitin sulfate, calcium salt	MeSH
Chonsurid	MeSH
Chondroitin 4 sulfate, aluminum salt	MeSH
Chondroitin 4-sulfate, aluminum salt	MeSH
Chondroitin 6 sulfate, potassium salt	MeSH
Chondroitin 6-sulfate	MeSH
Chondroitin 6-sulfate, sodium salt	MeSH
Sodium chondroitin sulfate	MeSH
Sulfate, sodium chondroitin	MeSH
Chondroitine sulfuric acid	Generator
Chondroitine sulphate	Generator
Chondroitine sulphuric acid	Generator

Chemical Formula

C₁₃H₂₁NO₁₅S

Average Molecular Weight

463.36

Monoisotopic Molecular Weight

463.063190154

IUPAC Name

6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(O)OC(OS(O)(=O)=O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)

InChI Key

KXKPYJOVDUMHGS-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Oxane
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Acetamide
Organic sulfuric acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	66.7 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-5.4	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	262.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.89 m³·mol⁻¹	ChemAxon
Polarizability	39.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0160451

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10619318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21873177

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140859)

MOL for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000140859 (6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(sulfooxy)oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)