Chondroitin 4-sulfate (CHEM034928)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:20:31 UTC
Update Date2016-11-09 01:21:13 UTC
Accession NumberCHEM034928
Identification
Common NameChondroitin 4-sulfate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Chondroitin 4-sulfuric acidGenerator
Chondroitin 4-sulphateGenerator
Chondroitin 4-sulphuric acidGenerator
Chondroitin 4'-sulfateHMDB
Chondroitin 4'-sulphateHMDB
Chondroitin sulfate aHMDB
Chondroitin sulphate aHMDB
Chemical FormulaC70H97N5O71S5
Average Molecular Mass2304.835 g/mol
Monoisotopic Mass2303.274 g/mol
CAS Registry NumberNot Available
IUPAC Name6-{[3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{[3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(OS([O-])(=O)=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(OS([O-])(=O)=O)[C@]([H])(O[C@]4([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(OS([O-])(=O)=O)[C@]([H])(O[C@]6([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@]([H])(OS([O-])(=O)=O)[C@]([H])(O[C@]8([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]9([H])O[C@]([H])(CO)[C@]([H])(OS([O-])(=O)=O)[C@]([H])(O[C@]%10([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]%10([H])O)[C@@]9([H])NC(C)=O)[C@]([H])(O)[C@@]8([H])O)[C@@]7([H])NC(C)=O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])NC(C)=O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])NC(C)=O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])NC(C)=O
InChI IdentifierInChI=1S/C70H107N5O71S5/c1-11(81)71-21-42(37(142-147(108,109)110)16(6-76)123-61(21)107)128-67-33(93)28(88)47(52(138-67)57(99)100)133-63-23(73-13(3)83)44(39(18(8-78)125-63)144-149(114,115)116)130-69-35(95)30(90)49(54(140-69)59(103)104)135-65-25(75-15(5)85)46(41(20(10-80)127-65)146-151(120,121)122)132-70-36(96)31(91)50(55(141-70)60(105)106)136-64-24(74-14(4)84)45(40(19(9-79)126-64)145-150(117,118)119)131-68-34(94)29(89)48(53(139-68)58(101)102)134-62-22(72-12(2)82)43(38(17(7-77)124-62)143-148(111,112)113)129-66-32(92)26(86)27(87)51(137-66)56(97)98/h16-55,61-70,76-80,86-96,107H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)/p-10/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-/m1/s1
InChI KeyPNOCSDIJELBTOO-BHQNPOKRSA-D
Chemical Taxonomy
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
  • Hydroxy acid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Oxane
  • Pyran
  • Sulfuric acid monoester
  • Sulfate-ester
  • Organic sulfuric acid or derivatives
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Hemiacetal
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility73.7 g/LALOGPS
logP-1.5ALOGPS
logP-6.4ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area258.84 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity89.3 m³·mol⁻¹ChemAxon
Polarizability41.37 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0in9-0043900000-f04dc57b5aa56f73a14dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0092200000-6f37cb485cd095d43f00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-6591000000-0ad6bf40ab6f7b647f3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fai-2323900000-4b3a198163f1fd485480Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9286400000-ecfd9582223432f0f6aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9621000000-6e2895ca79fe19515a58Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID3570966
ChEBI IDNot Available
PubChem Compound ID4368136
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available