Record Information
Version1.0
Creation date2020-04-20 20:17:55 UTC
Update date2020-04-21 18:03:45 UTC
Primary IDFDB112385
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameChondroitin 6-sulfate
DescriptionNG6-(3-1)GCU belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. NG6-(3-1)GCU is possibly neutral.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Chondroitin 6'-sulfateHMDB
Chondroitin 6'-sulphateHMDB
Chondroitin 6-sulfateHMDB
Chondroitin 6-sulphateHMDB
Chondroitin 6’-sulfateHMDB
Chondroitin 6’-sulphateHMDB
Chondroitin C sulfateHMDB
Chondroitin C sulphateHMDB
Chondroitin sulfateHMDB
Chondroitin sulfate CHMDB
Chondroitin sulfate type CHMDB
Chondroitin sulfuric acid CHMDB
Chondroitin sulphateHMDB
Chondroitin sulphate CHMDB
Chondroitin sulphate type CHMDB
Chondroitin sulphuric acid CHMDB
Chondroitin-6-sulfateHMDB
Chondroitin-6-sulfuric acidHMDB
Chondroitin-6-sulphateHMDB
Chondroitin-6-sulphuric acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility62.6 g/LALOGPS
logP-1.5ALOGPS
logS-0.88ALOGPS
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Chemical Formula(C14H21NO14S)nH2O
IUPAC name
InChI IdentifierInChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1
InChI KeyHMCUNCSRFXXUOR-YHCGEDBISA-N
Isomeric SMILES[H]O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NC(C)=O
Average Molecular Weight
Monoisotopic Molecular Weight
Classification
Description belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAcylaminosugars
Alternative Parents
Substituents
  • Acylaminosugar
  • N-acyl-alpha-hexosamine
  • Disaccharide sulfate
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Sulfuric acid ester
  • Oxane
  • Alkyl sulfate
  • Hydroxy acid
  • Acetamide
  • Organic sulfuric acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Hemiacetal
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference