Record Information
Version1.0
Creation date2020-04-06 11:17:42 UTC
Update date2020-04-06 23:43:21 UTC
Primary IDFDB111739
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameChondroitin 4,6-disulfate
Description(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylic acid 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 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylic acid is possibly neutral.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylateGenerator
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulphooxy)-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylateGenerator
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulphooxy)-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylic acidGenerator
Chondroitin 4,6-disulfateHMDB
Chondroitin 4,6-disulphateHMDB
Chondroitin 4,6-sulfateHMDB
Chondroitin 4,6-sulphateHMDB
Chondroitin E sulfateHMDB
Chondroitin E sulphateHMDB
Chondroitin sulfate EHMDB
Chondroitin sulfate type EHMDB
Chondroitin sulphate EHMDB
Chondroitin sulphate type EHMDB
Chondroitin-4,6-sulfateHMDB
Chondroitin-4,6-sulphateHMDB
Chondroitinsulfuric acid EHMDB
Chondroitinsulfuric acid type EHMDB
Chondroitinsulphuric acid EHMDB
Chondroitinsulphuric acid type EHMDB
Predicted Properties
PropertyValueSource
Water Solubility13 g/LALOGPS
logP-2.1ALOGPS
logS-1.6ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Chemical Formula(C14H21NO17S2)nH2O
IUPAC name
InChI IdentifierInChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1
InChI KeyYMRGBHXQASMOMH-MMPMEFKSSA-N
Isomeric SMILES[H]O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=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
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0100090000-9e6691c30df57f7f7e98Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0lxt-6701790000-45eb31fcdc09ec18dfd4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-9306000000-907157ca3e5ef5a9703bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0001090000-582605201fbeb706b514Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lzc-3449770000-f8af54efbd658d36dde2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9885320000-e6a613ba1aca81921d3eSpectrum
NMRNot 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