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Showing Compound Dermatan sulfate (FDB112381)

Record Information
Version1.0
Creation date2020-04-20 20:16:14 UTC
Update date2020-04-21 18:03:45 UTC
Primary IDFDB112381
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDermatan sulfate
DescriptionDermatan sulfate, also known as sulfate, dermatan or beta heparin, 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. Dermatan sulfate is possibly neutral.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-Acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidChEBI
IdoA(a1-3)b-galnac4SChEBI
WURCS=2.0/2,2,1/[a2112h-1b_1-5_2*ncc/3=o_4*oso/3=o/3=o][a2121a-1a_1-5]/1-2/a3-b1ChEBI
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-Acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylateGenerator
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-Acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulphooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylateGenerator
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-Acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulphooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidGenerator
Dermatan sulfuric acidGenerator
Dermatan sulphateGenerator
Dermatan sulphuric acidGenerator
b-HeparinHMDB
Β-heparinHMDB
Sulfate b, chondroitinHMDB
Sulfate, dermatanHMDB
Chondroitin sulfate bHMDB
beta HeparinHMDB
ChondroitinHMDB
Chondroitin-D-glucuronateHMDB
Chondroitin sulfate type bHMDB
Chondroitin sulphate bHMDB
Chondroitin sulphate type bHMDB
Chondroitinsulfuric acid bHMDB
Chondroitinsulfuric acid type bHMDB
Chondroitinsulphuric acid bHMDB
Chondroitinsulphuric acid type bHMDB
Dermatan 4-sulfateHMDB
Dermatan 4-sulphateHMDB
Dermatan L-iduronateHMDB
Dermatan hydrogen sulfateHMDB
Dermatan hydrogen sulphateHMDB
Dermatan surfateHMDB
beta-HeparinHMDB
Dermatan sulfateMeSH
Predicted Properties
PropertyValueSource
Water Solubility73.7 g/LALOGPS
logP-1.5ALOGPS
logS-0.81ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Chemical Formula(C14H21NO14S)nH2O
IUPAC name
InChI IdentifierInChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1
InChI KeyAVJBPWGFOQAPRH-FWMKGIEWSA-N
Isomeric SMILES[H]O[C@@H]1O[C@H](CO)[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
  • 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
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, Positivesplash10-004i-0001900000-397dc4c863778ae8b3902021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w59-0575900000-b413736ae940d904b0402021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-2952100000-2a0a4d2a66fef52660972021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0100900000-60df21d6338450c2420b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ars-3611900000-bc7115772c45235acea22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5d-9051100000-666b7e5bfb7168353b462021-09-24View Spectrum
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