Dermatan (CHEM034924)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:20:12 UTC
Update Date2026-05-14 19:53:20 UTC
Accession NumberCHEM034924
Identification
Common NameDermatan
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Ethyl-4,5-dihydroxy-6-[({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl}oxy)methyl]oxane-2-carboxylateGenerator
3-Ethyl-4,5-dihydroxy-6-[({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-methoxy-5-(sulphooxy)oxan-4-yl}oxy)methyl]oxane-2-carboxylateGenerator
3-Ethyl-4,5-dihydroxy-6-[({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-methoxy-5-(sulphooxy)oxan-4-yl}oxy)methyl]oxane-2-carboxylic acidGenerator
b-HeparinHMDB
beta-HeparinHMDB
Chondroitin sulfate bHMDB
Chondroitin sulfate type bHMDB
Chondroitin sulphate bHMDB
Chondroitin sulphate type bHMDB
Chondroitinsulfuric acid bHMDB
Chondroitinsulfuric acid type bHMDB
Dermatan 4-sulfateHMDB
Dermatan 4-sulphateHMDB
Dermatan hydrogen sulfateHMDB
Dermatan hydrogen sulphateHMDB
Dermatan sulfateHMDB
Dermatan sulphateHMDB
Desmin 370HMDB
DS 435HMDB
MF 701HMDB
Chemical Formula(C16H24NO14S)nC2H6
Average Molecular Mass475.380 g/mol
Monoisotopic Mass475.064 g/mol
CAS Registry Number24967-94-0
IUPAC Name(2R,3S,4S,5R,6R)-6-{[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-(sulfonatooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
Traditional Name6-({[3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl]oxy}methyl)-3-ethyl-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O
InChI IdentifierInChI=1S/C18H31NO14S/c1-4-8-12(22)13(23)10(31-14(8)17(24)25)6-30-16-11(19-7(2)21)18(29-3)32-9(5-20)15(16)33-34(26,27)28/h8-16,18,20,22-23H,4-6H2,1-3H3,(H,19,21)(H,24,25)(H,26,27,28)/p-1/t8-,9+,10+,11+,12-,13-,14+,15-,16+,18+/m0/s1
InChI KeyDYTJJIPHSVVNGF-IPUVJUKZSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acyl-alpha-hexosamines
Alternative Parents
Substituents
  • N-acyl-alpha-hexosamine
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide sulfate
  • Monosaccharide
  • Oxane
  • Pyran
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Acetal
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Primary alcohol
  • Organopnictogen compound
  • 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 Solubility23 g/LALOGPS
logP-1.3ALOGPS
logP-4.3ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area227.61 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity106.9 m³·mol⁻¹ChemAxon
Polarizability48.55 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, Positivesplash10-0uxr-1200690000-86c93cd9a906d1d39896Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zn9-1011920000-13d3c57b32ed928f350dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9210000000-111e8c5a8d3ad36c843eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-1202940000-559e7875e0ef9863af9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06r2-9547600000-3823d48df58b52c887ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-3dd9cd300bcc06b8fee8Spectrum
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID72682693
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available