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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-09-22 18:34:14 UTC
HMDB IDHMDB0000781
Secondary Accession Numbers
  • HMDB00781
Metabolite Identification
Common NameN-Acetylgalactosamine 4-sulphate
DescriptionAlso known as GalNAc4S, this molecule is a key component of dermatan, keratan and chondroitin sulfate. It is also a substrate for the enzyme N-acteylgalactosamine-4-sulphate transferase. This molecule is found in elevated concentrations in the urine of patients suffering from muchopolysaccharidosis type III, IV and VI. Levels are typically 300-400 times normal values. GalNAc4S is thought to be derived from the action of beta-N-acetylhexosaminidase on sulphated GlcNAc or GalNAc residues at the non-reducing end of keratan sulphate, dermatan sulphate or chondroitin sulphate.
Structure
Data?1582752155
Synonyms
ValueSource
N-Acetyl-beta-D-galactosamine 4-sulphateChEBI
2-(Acetylamino)-2-deoxy-4-O-sulfO-beta-D-galactopyranoseChEBI
2-Deoxy-2-acetamido-beta-D-galactose-4-sulfateChEBI
beta-D-GalpNAc4SChEBI
N-Acetyl-beta-D-galactosamine 4-sulfuric acidChEBI
N-Acetyl-b-D-galactosamine 4-sulfateGenerator
N-Acetyl-b-D-galactosamine 4-sulfuric acidGenerator
N-Acetyl-b-D-galactosamine 4-sulphateGenerator
N-Acetyl-b-D-galactosamine 4-sulphuric acidGenerator
N-Acetyl-beta-D-galactosamine 4-sulfateGenerator
N-Acetyl-beta-D-galactosamine 4-sulphuric acidGenerator
N-Acetyl-β-D-galactosamine 4-sulfateGenerator
N-Acetyl-β-D-galactosamine 4-sulfuric acidGenerator
N-Acetyl-β-D-galactosamine 4-sulphateGenerator
N-Acetyl-β-D-galactosamine 4-sulphuric acidGenerator
2-(Acetylamino)-2-deoxy-4-O-sulfO-b-D-galactopyranoseGenerator
2-(Acetylamino)-2-deoxy-4-O-sulfO-β-D-galactopyranoseGenerator
2-(Acetylamino)-2-deoxy-4-O-sulphO-b-D-galactopyranoseGenerator
2-(Acetylamino)-2-deoxy-4-O-sulphO-beta-D-galactopyranoseGenerator
2-(Acetylamino)-2-deoxy-4-O-sulphO-β-D-galactopyranoseGenerator
2-Deoxy-2-acetamido-b-D-galactose-4-sulfateGenerator
2-Deoxy-2-acetamido-b-D-galactose-4-sulfuric acidGenerator
2-Deoxy-2-acetamido-b-D-galactose-4-sulphateGenerator
2-Deoxy-2-acetamido-b-D-galactose-4-sulphuric acidGenerator
2-Deoxy-2-acetamido-beta-D-galactose-4-sulfuric acidGenerator
2-Deoxy-2-acetamido-beta-D-galactose-4-sulphateGenerator
2-Deoxy-2-acetamido-beta-D-galactose-4-sulphuric acidGenerator
2-Deoxy-2-acetamido-β-D-galactose-4-sulfateGenerator
2-Deoxy-2-acetamido-β-D-galactose-4-sulfuric acidGenerator
2-Deoxy-2-acetamido-β-D-galactose-4-sulphateGenerator
2-Deoxy-2-acetamido-β-D-galactose-4-sulphuric acidGenerator
b-D-GalpNAc4SGenerator
Β-D-galpnac4SGenerator
N-Acetylgalactosamine 4-sulfateGenerator
N-Acetylgalactosamine 4-sulfuric acidGenerator
N-Acetylgalactosamine 4-sulphuric acidGenerator
2-(Acetylamino)-2-deoxy-D-galactose 4-(hydrogen sulfate)HMDB
2-(Acetylamino)-2-deoxy-D-galactose 4-(hydrogen sulphate)HMDB
GalNAc4SHMDB
N-Acetyl-D-galactosamine 4-sulfateHMDB
N-Acetyl-D-galactosamine 4-sulphateHMDB
N-Acetylgalactosamine-4-sulfateHMDB
N-Acetylgalactosamine-4-sulphateHMDB
NAG-4-SHMDB
N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-3-yl]ethanimidateHMDB
N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulphooxy)oxan-3-yl]ethanimidateHMDB
N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulphooxy)oxan-3-yl]ethanimidic acidHMDB
Chemical FormulaC8H15NO9S
Average Molecular Weight301.271
Monoisotopic Molecular Weight301.046751773
IUPAC Name[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
Traditional Name[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
CAS Registry Number45233-43-0
SMILES
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O
InChI Identifier
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
InChI KeyWHCJUIFHMJFEFZ-UIAUGNHASA-N
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
  • Hexose monosaccharide
  • Monosaccharide sulfate
  • Monosaccharide
  • Oxane
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Acetamide
  • Carboxamide group
  • Hemiacetal
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Primary alcohol
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility42.9 g/LALOGPS
logP-2ALOGPS
logP-4.9ChemAxon
logS-0.85ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.02 m³·mol⁻¹ChemAxon
Polarizability25.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.17731661259
DarkChem[M-H]-157.73931661259
AllCCS[M+H]+164.64332859911
AllCCS[M-H]-157.64232859911
DeepCCS[M+H]+160.23630932474
DeepCCS[M-H]-157.84130932474
DeepCCS[M-2H]-192.19430932474
DeepCCS[M+Na]+166.9330932474
AllCCS[M+H]+164.632859911
AllCCS[M+H-H2O]+161.432859911
AllCCS[M+NH4]+167.732859911
AllCCS[M+Na]+168.532859911
AllCCS[M-H]-157.632859911
AllCCS[M+Na-2H]-157.732859911
AllCCS[M+HCOO]-157.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetylgalactosamine 4-sulphateCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O4230.1Standard polar33892256
N-Acetylgalactosamine 4-sulphateCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O2102.6Standard non polar33892256
N-Acetylgalactosamine 4-sulphateCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O2572.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O2305.1Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #2CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O2300.6Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #3CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C2303.0Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #4CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O2321.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C2300.1Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O2300.4Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #10CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C2360.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #2CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C2314.6Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #3CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O2336.1Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C2331.3Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #5CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C2318.7Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #6CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O2346.7Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #7CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C2349.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #8CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2341.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #9CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2336.3Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C2353.3Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #10CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2389.7Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #2CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O2359.0Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C2351.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #4CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2383.4Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #5CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2363.2Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #6CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C2377.8Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #7CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2380.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #8CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2372.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #9CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C2391.2Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2391.8Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3025.3Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3243.2Standard polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #2CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2390.6Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #2CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2861.7Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #2CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C3181.3Standard polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C2394.0Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C3053.6Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C3172.7Standard polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2419.0Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C3025.2Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C3132.9Standard polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2413.0Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C3041.3Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C3178.8Standard polar33892256
N-Acetylgalactosamine 4-sulphate,5TMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2429.1Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,5TMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C3196.6Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,5TMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2964.8Standard polar33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O2541.3Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #2CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O2573.8Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #3CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C2552.1Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #4CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O2580.2Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C2555.4Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O2765.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #10CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C2793.9Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #2CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C2755.8Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #3CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O2798.7Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C2773.3Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #5CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C2791.5Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #6CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O2829.4Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #7CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C2819.6Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #8CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2811.2Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #9CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2779.0Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C2989.9Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #10CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2992.1Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #2CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O3010.2Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C3003.1Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #4CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2992.9Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #5CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3003.6Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #6CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C2988.0Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #7CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3037.7Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #8CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3016.8Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #9CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C3034.0Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3225.7Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4151.3Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3455.6Standard polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #2CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3229.2Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #2CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3805.7Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #2CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3419.9Standard polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C3216.9Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C4160.6Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C3394.3Standard polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3222.3Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4140.2Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3366.0Standard polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3232.7Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4150.2Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3403.2Standard polar33892256
N-Acetylgalactosamine 4-sulphate,5TBDMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3446.7Semi standard non polar33892256
N-Acetylgalactosamine 4-sulphate,5TBDMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4514.6Standard non polar33892256
N-Acetylgalactosamine 4-sulphate,5TBDMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3332.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05gr-5690000000-9999f4a9ad628f920f6e2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (3 TMS) - 70eV, Positivesplash10-0uk9-7274790000-51356389c283408fe7022017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0fk9-0190000000-9873b0cf34b6a2d023052012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0059-5900000000-0a0f78bfc09ede96dc122012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-001i-9100000000-4309fcbb832ee8f8fe9d2012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 10V, Positive-QTOFsplash10-0zgi-0095000000-9b84207cee0fb9a603c22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 20V, Positive-QTOFsplash10-0uec-1190000000-6ac62541fed00ea34c8d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 40V, Positive-QTOFsplash10-0udu-9610000000-8f949b47b6e8ba30243a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 10V, Negative-QTOFsplash10-0udi-3793000000-b4c948ad4ba7a620e6d62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 20V, Negative-QTOFsplash10-0a4i-9350000000-aa4efc17a9e76f1d628c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 40V, Negative-QTOFsplash10-0a4i-9200000000-0a15855482484fda65492017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 10V, Positive-QTOFsplash10-0udi-0029000000-940928f9d0f78df7d01c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 20V, Positive-QTOFsplash10-0udi-2974000000-ccb9995db976a2f25a262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 40V, Positive-QTOFsplash10-0udi-9810000000-822c5da05677cfbdfdd32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 10V, Negative-QTOFsplash10-0uk9-0193000000-dc3a85b96a45405e85da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 20V, Negative-QTOFsplash10-0pb9-4493000000-db92c062dc52b16910d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 40V, Negative-QTOFsplash10-0a4j-9000000000-38775368e20d30c779e22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleEpithelial ovarian cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01872
Phenol Explorer Compound IDNot Available
FooDB IDFDB022238
KNApSAcK IDNot Available
Chemspider ID393546
KEGG Compound IDC16265
BioCyc IDCPD-12516
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5747
PubChem Compound446101
PDB IDNot Available
ChEBI ID44391
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceSkelton, Timothy P.; Hooper, Lora V.; Srivastava, Vandana; Hindsgaul, Ole; Baenziger, Jacques U. Characterization of a sulfotransferase responsible for the 4-O-sulfation of terminal b-N-acetyl-D-galactosamine on asparagine-linked oligosaccharides of glycoprotein hormones. Journal of Biological Chemistry (1991), 266(26), 17142-50.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hopwood JJ, Elliott H: Urinary excretion of sulphated N-acetylhexosamines in patients with various mucopolysaccharidoses. Biochem J. 1985 Aug 1;229(3):579-86. [PubMed:3931626 ]

Enzymes

General function:
Involved in catalytic activity
Specific function:
May have a role in promoting tumor progression. May block the TGFB1-enhanced cell growth.
Gene Name:
HYAL1
Uniprot ID:
Q12794
Molecular weight:
Not Available
Reactions
+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphatedetails
General function:
Involved in catalytic activity
Specific function:
Involved in sperm-egg adhesion. Upon fertilization sperm must first penetrate a layer of cumulus cells that surrounds the egg before reaching the zona pellucida. The cumulus cells are embedded in a matrix containing hyaluronic acid which is formed prior to ovulation. This protein aids in penetrating the layer of cumulus cells by digesting hyaluronic acid.
Gene Name:
SPAM1
Uniprot ID:
P38567
Molecular weight:
Not Available
Reactions
+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphatedetails
General function:
Involved in catalytic activity
Specific function:
Hydrolyzes high molecular weight hyaluronic acid to produce an intermediate-sized product which is further hydrolyzed by sperm hyaluronidase to give small oligosaccharides. Displays very low levels of activity. Associates with and negatively regulates MST1R.
Gene Name:
HYAL2
Uniprot ID:
Q12891
Molecular weight:
Not Available
Reactions
+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphatedetails
General function:
Not Available
Specific function:
Not Available
Gene Name:
HYAL3
Uniprot ID:
O43820
Molecular weight:
Not Available
Reactions
+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphatedetails
General function:
Not Available
Specific function:
Endo-hyaluronidase that degrades hyaluronan to smaller oligosaccharide fragments. Has also chondroitin sulfate hydrolase activity, The best substrate being the galactosaminidic linkage in the sequence of a trisulfated tetrasaccharide.
Gene Name:
HYAL4
Uniprot ID:
Q2M3T9
Molecular weight:
Not Available
Reactions
+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphatedetails