1.0 2011-09-21 00:20:15 UTC 2015-07-21 06:57:23 UTC FDB022829 O-beta-D-Gal-(1->3)-O-[O-beta-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-beta-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy-D-Gal O-b-D-galactopyranosyl-(1->3)-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose is a milk oligosaccharide alditol derived from mucin glycoprotein detected with High-performance anion exchange-chromatography. (PMID: 1799211) Forms part of carbohydrate chains linked to human kappa-casein from mature milk. (PMID: 3342257) A neutral oligosaccharides from human milk of O-linked glycoproteins having blood group A and H activities. (PMID: 1904864) [HMDB] O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy-D-Galactose O-b-D-galactopyranosyl-(1->3)-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose O-beta-D-galactopyranosyl-(1->3)-O-[O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose C28H48N2O21 748.6815 748.274956608 N-[(3R,4S,5R)-6-{[(2R,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide N-[(3R,4S,5R)-6-{[(2R,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide 90393-60-5 CC(=O)NC(C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O InChI=1S/C28H48N2O21/c1-8(35)29-10(3-31)24(50-27-22(44)20(42)17(39)12(4-32)47-27)16(38)11(37)7-46-26-15(30-9(2)36)19(41)25(14(6-34)49-26)51-28-23(45)21(43)18(40)13(5-33)48-28/h3,10-28,32-34,37-45H,4-7H2,1-2H3,(H,29,35)(H,30,36)/t10?,11-,12-,13-,14-,15-,16+,17+,18?,19-,20+,21?,22-,23-,24-,25?,26-,27+,28+/m1/s1 HKHAQIZMVCMZAO-KMKHDUTPSA-N belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-acyl-alpha-hexosamines Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Acetamides Aldehydes Alkyl glycosides Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aldehyde Aliphatic heteromonocyclic compound Alkyl glycoside Carbonyl group Carboxamide group Carboxylic acid derivative Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide Solid logp -2.46 ALOGPS logs -0.98 ALOGPS solubility 7.83e+01 g/l ALOGPS logp -9.5 ChemAxon pka_strongest_acidic 11.28 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac N-[(3R,4S,5R)-6-{[(2R,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide ChemAxon average_mass 748.6815 ChemAxon mono_mass 748.274956608 ChemAxon smiles CC(=O)NC(C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O ChemAxon formula C28H48N2O21 ChemAxon inchi InChI=1S/C28H48N2O21/c1-8(35)29-10(3-31)24(50-27-22(44)20(42)17(39)12(4-32)47-27)16(38)11(37)7-46-26-15(30-9(2)36)19(41)25(14(6-34)49-26)51-28-23(45)21(43)18(40)13(5-33)48-28/h3,10-28,32-34,37-45H,4-7H2,1-2H3,(H,29,35)(H,30,36)/t10?,11-,12-,13-,14-,15-,16+,17+,18?,19-,20+,21?,22-,23-,24-,25?,26-,27+,28+/m1/s1 ChemAxon inchikey HKHAQIZMVCMZAO-KMKHDUTPSA-N ChemAxon polar_surface_area 373.41 ChemAxon refractivity 156.79 ChemAxon polarizability 71.5 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 21 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 313834 Specdb::MsMs 313835 Specdb::MsMs 313836 Specdb::MsMs 359419 Specdb::MsMs 359420 Specdb::MsMs 359421 Specdb::MsMs 2409391 Specdb::MsMs 2409392 Specdb::MsMs 2409393 Specdb::MsMs 2553412 Specdb::MsMs 2553413 Specdb::MsMs 2553414 Specdb::NmrOneD 148880 Specdb::NmrOneD 148881 Specdb::NmrOneD 148882 Specdb::NmrOneD 148883 Specdb::NmrOneD 148884 Specdb::NmrOneD 148885 Specdb::NmrOneD 148886 Specdb::NmrOneD 148887 Specdb::NmrOneD 148888 Specdb::NmrOneD 148889 Specdb::NmrOneD 148890 Specdb::NmrOneD 148891 Specdb::NmrOneD 148892 Specdb::NmrOneD 148893 Specdb::NmrOneD 148894 Specdb::NmrOneD 148895 Specdb::NmrOneD 148896 Specdb::NmrOneD 148897 Specdb::NmrOneD 148898 Specdb::NmrOneD 148899 Specdb::CMs 73036 Specdb::CMs 773912 Specdb::CMs 773913 Specdb::CMs 773914 Specdb::CMs 773915 Specdb::CMs 773916 Specdb::CMs 773917 Specdb::CMs 773918 Specdb::CMs 773919 Specdb::CMs 773920 Specdb::CMs 773921 Specdb::CMs 773922 Specdb::CMs 773923 Specdb::CMs 773924 Specdb::CMs 773925 Specdb::CMs 773926 Specdb::CMs 773927 Specdb::CMs 773928 Specdb::CMs 773929 Specdb::CMs 773930 Specdb::CMs 773931 Specdb::CMs 773932 Specdb::CMs 773933 Specdb::CMs 773934 Specdb::CMs 773935 HMDB02067 #<Reference:0x000055ce33079ae8> #<Reference:0x000055ce33079908> #<Reference:0x000055ce330795e8> 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