1.0 2011-09-21 00:11:23 UTC 2015-07-21 06:57:07 UTC FDB022276 N-Acetylgalactosamine 4,6-disulfate N-Acetylgalactosamine 4,6-disulfate (GalNAc4,6diS)is one of the sulphated N-acetylhexosamines that have been isolated from human urine. PMID: 3931626 [HMDB] 2-(acetylamino)-2-deoxy-D-Galactose 4,6-bis 2-Acetamido-2-deoxy-D-galactose 4,6-bissulfate 2-acetamido-2-Deoxy-D-galactose 4,6-bissulphate N-acetyl-Chondrosamine 4,6-disulfate N-Acetyl-chondrosamine 4,6-disulphate N-Acetylgalactosamine 4,6-bisulfate N-Acetylgalactosamine 4,6-bisulphate N-Acetylgalactosamine 4,6-disulfate N-Acetylgalactosamine 4,6-disulfic acid N-Acetylgalactosamine 4,6-disulphate Nagabs C8H15NO12S2 381.334 381.003566329 [(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid [(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid 52510-51-7 CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8?/m1/s1 KWDXXNWKTRGMDM-IYWGXSQHSA-N 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. Acylaminosugars Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetamides Alkyl sulfates Carbonyl compounds Hemiacetals Hexoses Hydrocarbon derivatives Monosaccharide sulfates N-acyl-alpha-hexosamines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Secondary alcohols Secondary carboxylic acid amides Sulfuric acid monoesters Acetamide Acylaminosugar Alcohol Aliphatic heteromonocyclic compound Alkyl sulfate Carbonyl group Carboxamide group Carboxylic acid derivative Hemiacetal Hexose monosaccharide Hydrocarbon derivative Monosaccharide Monosaccharide sulfate N-acyl-alpha-hexosamine Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Secondary alcohol Secondary carboxylic acid amide Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Solid logp -2.47 ALOGPS logs -1.84 ALOGPS solubility 5.50e+00 g/l ALOGPS logp -7.1 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic -0.74 ChemAxon iupac [(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl]oxidanesulfonic acid ChemAxon average_mass 381.334 ChemAxon mono_mass 381.003566329 ChemAxon smiles CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O ChemAxon formula C8H15NO12S2 ChemAxon inchi InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8?/m1/s1 ChemAxon inchikey KWDXXNWKTRGMDM-IYWGXSQHSA-N ChemAxon polar_surface_area 205.99 ChemAxon refractivity 67.01 ChemAxon polarizability 31.53 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 7762 Specdb::NmrOneD 7763 Specdb::NmrOneD 7764 Specdb::NmrOneD 7765 Specdb::NmrOneD 7766 Specdb::NmrOneD 7767 Specdb::NmrOneD 7768 Specdb::NmrOneD 7769 Specdb::NmrOneD 7770 Specdb::NmrOneD 7771 Specdb::NmrOneD 7772 Specdb::NmrOneD 7773 Specdb::NmrOneD 7774 Specdb::NmrOneD 7775 Specdb::NmrOneD 7776 Specdb::NmrOneD 7777 Specdb::NmrOneD 7778 Specdb::NmrOneD 7779 Specdb::NmrOneD 7780 Specdb::NmrOneD 7781 Specdb::MsMs 302638 Specdb::MsMs 302639 Specdb::MsMs 302640 Specdb::MsMs 345412 Specdb::MsMs 345413 Specdb::MsMs 345414 Specdb::MsMs 2455812 Specdb::MsMs 2455813 Specdb::MsMs 2455814 Specdb::MsMs 2480287 Specdb::MsMs 2480288 Specdb::MsMs 2480289 Specdb::CMs 16586 Specdb::CMs 37798 Specdb::CMs 158489 Specdb::CMs 1079405 Specdb::CMs 1079407 Specdb::CMs 1079409 Specdb::CMs 1079411 Specdb::CMs 1079413 Specdb::CMs 1079415 Specdb::CMs 1079417 Specdb::CMs 1079419 Specdb::CMs 1079422 Specdb::CMs 1079423 Specdb::CMs 1079425 Specdb::CMs 1079427 Specdb::CMs 1079429 Specdb::CMs 1079431 Specdb::CMs 1079433 Specdb::CMs 1079435 Specdb::CMs 1079436 Specdb::CMs 1079439 Specdb::CMs 1079441 Specdb::CMs 1079443 Specdb::CMs 1079445 Specdb::CMs 1079447 HMDB00843 #<Reference:0x000055ce31f7c650> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823