1.0 2020-04-20 20:16:14 UTC 2020-04-21 18:03:45 UTC FDB112381 Dermatan sulfate (C14H21NO14S)nH2O [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 InChI=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 AVJBPWGFOQAPRH-FWMKGIEWSA-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 Primary alcohols 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 Primary alcohol Pyran Secondary alcohol Secondary carboxylic acid amide Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -1.51 ALOGPS logs -0.81 ALOGPS solubility 7.37e+01 g/l ALOGPS 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 ChemAxon formula (C14H21NO14S)nH2O ChemAxon inchi InChI=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 ChemAxon inchikey AVJBPWGFOQAPRH-FWMKGIEWSA-N ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 20502 Specdb::NmrOneD 20503 Specdb::NmrOneD 20504 Specdb::NmrOneD 20505 Specdb::NmrOneD 20506 Specdb::NmrOneD 20507 Specdb::NmrOneD 20508 Specdb::NmrOneD 20509 Specdb::NmrOneD 20510 Specdb::NmrOneD 20511 Specdb::NmrOneD 20512 Specdb::NmrOneD 20513 Specdb::NmrOneD 20514 Specdb::NmrOneD 20515 Specdb::NmrOneD 20516 Specdb::NmrOneD 20517 Specdb::NmrOneD 20518 Specdb::NmrOneD 20519 Specdb::NmrOneD 20520 Specdb::NmrOneD 20521 Specdb::MsMs 2745635 Specdb::MsMs 2745636 Specdb::MsMs 2745637 Specdb::MsMs 2936260 Specdb::MsMs 2936261 Specdb::MsMs 2936262 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