1.0 2020-04-06 11:17:42 UTC 2020-04-06 23:43:21 UTC FDB111739 Chondroitin 4,6-disulfate (C14H21NO17S2)nH2O [H]O[C@@H]1O[C@H](COS(O)(=O)=O)[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 InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1 YMRGBHXQASMOMH-MMPMEFKSSA-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 Acetals Acetamides Alkyl sulfates Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Disaccharide sulfates Hemiacetals Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl-alpha-hexosamines O-glucuronides O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Secondary carboxylic acid amides Sulfuric acid monoesters 1-o-glucuronide Acetal Acetamide Acylaminosugar Alcohol Aliphatic heteromonocyclic compound Alkyl sulfate Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Disaccharide Disaccharide sulfate Glucuronic acid or derivatives Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives N-acyl-alpha-hexosamine O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Secondary carboxylic acid amide Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -2.09 ALOGPS logs -1.63 ALOGPS solubility 1.30e+01 g/l ALOGPS smiles [H]O[C@@H]1O[C@H](COS(O)(=O)=O)[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 ChemAxon formula (C14H21NO17S2)nH2O ChemAxon inchi InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1 ChemAxon inchikey YMRGBHXQASMOMH-MMPMEFKSSA-N ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 10477 Specdb::MsIr 10478 Specdb::MsIr 10479 Specdb::MsMs 3061619 Specdb::MsMs 3061620 Specdb::MsMs 3061621 Specdb::MsMs 3109461 Specdb::MsMs 3109462 Specdb::MsMs 3109463 Specdb::NmrOneD 66852 Specdb::NmrOneD 66853 Specdb::NmrOneD 66854 Specdb::NmrOneD 66855 Specdb::NmrOneD 66856 Specdb::NmrOneD 66857 Specdb::NmrOneD 66858 Specdb::NmrOneD 66859 Specdb::NmrOneD 66860 Specdb::NmrOneD 66861 Specdb::NmrOneD 66862 Specdb::NmrOneD 66863 Specdb::NmrOneD 66864 Specdb::NmrOneD 66865 Specdb::NmrOneD 66866 Specdb::NmrOneD 66867 Specdb::NmrOneD 66868 Specdb::NmrOneD 66869 Specdb::NmrOneD 66870 Specdb::NmrOneD 66871 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