1.0 2011-09-21 00:26:08 UTC 2015-07-21 06:57:35 UTC FDB023196 Chitobiose Chitobiose is a dimer of beta-1,4-linked glucosamine units. There is ambiguity as to which structure the name refers, owing to the method by which it was first isolated. [HMDB] CBS Chitodextrin diacetylchitobiose C15H26N2O12 426.3731 426.148574306 [(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid (2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid 577-76-4 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(O)=O)[C@@H]1O InChI=1S/C15H26N2O12/c1-4(20)16-7-11(23)12(6(3-19)27-13(7)24)29-14-8(17-15(25)26)10(22)9(21)5(2-18)28-14/h5-14,17-19,21-24H,2-3H2,1H3,(H,16,20)(H,25,26)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1 HSRZMOSQMYFZBL-CGKOVJDHSA-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 Carbamic acids Carbonyl compounds Disaccharides Hemiacetals Hydrocarbon derivatives N-acyl-alpha-hexosamines O-glycosyl compounds Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Acylaminosugar Alcohol Aliphatic heteromonocyclic compound Carbamic acid Carbamic acid derivative Carbonic acid derivative Carbonyl group Carboxamide group Carboxylic acid derivative Disaccharide Glycosyl compound Hemiacetal Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Secondary alcohol Secondary carboxylic acid amide Solid logp -2.91 ALOGPS logs -0.62 ALOGPS solubility 1.01e+02 g/l ALOGPS logp -4.8 ChemAxon pka_strongest_acidic 3.51 ChemAxon pka_strongest_basic -3 ChemAxon iupac [(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid ChemAxon average_mass 426.3731 ChemAxon mono_mass 426.148574306 ChemAxon smiles CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(O)=O)[C@@H]1O ChemAxon formula C15H26N2O12 ChemAxon inchi InChI=1S/C15H26N2O12/c1-4(20)16-7-11(23)12(6(3-19)27-13(7)24)29-14-8(17-15(25)26)10(22)9(21)5(2-18)28-14/h5-14,17-19,21-24H,2-3H2,1H3,(H,16,20)(H,25,26)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1 ChemAxon inchikey HSRZMOSQMYFZBL-CGKOVJDHSA-N ChemAxon polar_surface_area 227.5 ChemAxon refractivity 87.39 ChemAxon polarizability 39.64 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Amino Sugar Metabolism SMP00045 map00520 Specdb::CMs 21920 Specdb::CMs 38629 Specdb::CMs 147973 Specdb::MsMs 23366 Specdb::MsMs 23367 Specdb::MsMs 23368 Specdb::MsMs 30164 Specdb::MsMs 30165 Specdb::MsMs 30166 Specdb::MsMs 3055685 Specdb::MsMs 3055686 Specdb::MsMs 3055687 Specdb::MsMs 3112130 Specdb::MsMs 3112131 Specdb::MsMs 3112132 Specdb::NmrOneD 28262 Specdb::NmrOneD 28263 Specdb::NmrOneD 28264 Specdb::NmrOneD 28265 Specdb::NmrOneD 28266 Specdb::NmrOneD 28267 Specdb::NmrOneD 28268 Specdb::NmrOneD 28269 Specdb::NmrOneD 28270 Specdb::NmrOneD 28271 Specdb::NmrOneD 28272 Specdb::NmrOneD 28273 Specdb::NmrOneD 28274 Specdb::NmrOneD 28275 Specdb::NmrOneD 28276 Specdb::NmrOneD 28277 Specdb::NmrOneD 28278 Specdb::NmrOneD 28279 Specdb::NmrOneD 28280 Specdb::NmrOneD 28281 HMDB03556 #<Reference:0x000055ce33560110> #<Reference:0x000055ce3355ff30> #<Reference:0x000055ce3355fd78> 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 Beta-hexosaminidase subunit alpha P06865 HEXA Beta-hexosaminidase subunit beta P07686 HEXB Chitotriosidase-1 Q13231 CHIT1