1.0 2011-09-21 00:20:10 UTC 2015-07-21 06:57:23 UTC FDB022823 O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactose O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose is a milk oligosaccharide alditol derived from mucin glycoprotein detected with High-performance anion exchange-chromatography. (PMID: 1799211) This oligosaccharide alditol is also found in purified human bronchial mucins. (PMID: 1337867) This O-glycan is present in normal human mucins along the intestinal tract. (PMID: 15361072) [HMDB] O-6-Deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactose C20H35NO15 529.4896 529.200669455 N-[(2R,3R,4S,5R)-3-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,6-trihydroxy-1-oxohexan-2-yl]acetamide N-[(2R,3R,4S,5R)-3-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,6-trihydroxy-1-oxohexan-2-yl]acetamide 95632-88-5 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1 SJHVKKOMMHUSLU-BKFPXMEMSA-N belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Fatty acyl glycosides of mono- and disaccharides Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Aliphatic heteromonocyclic compounds Acetals Acetamides Aldehydes Alkyl glycosides Aminosaccharides 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 Amino saccharide Carbonyl group Carboxamide group Carboxylic acid derivative Disaccharide Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide Solid logp -2.25 ALOGPS logs -0.66 ALOGPS solubility 1.16e+02 g/l ALOGPS logp -6.4 ChemAxon pka_strongest_acidic 11.36 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac N-[(2R,3R,4S,5R)-3-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,6-trihydroxy-1-oxohexan-2-yl]acetamide ChemAxon average_mass 529.4896 ChemAxon mono_mass 529.200669455 ChemAxon smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon formula C20H35NO15 ChemAxon inchi InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1 ChemAxon inchikey SJHVKKOMMHUSLU-BKFPXMEMSA-N ChemAxon polar_surface_area 265.16 ChemAxon refractivity 111.73 ChemAxon polarizability 49.3 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 148860 Specdb::NmrOneD 148861 Specdb::NmrOneD 148862 Specdb::NmrOneD 148863 Specdb::NmrOneD 148864 Specdb::NmrOneD 148865 Specdb::NmrOneD 148866 Specdb::NmrOneD 148867 Specdb::NmrOneD 148868 Specdb::NmrOneD 148869 Specdb::NmrOneD 148870 Specdb::NmrOneD 148871 Specdb::NmrOneD 148872 Specdb::NmrOneD 148873 Specdb::NmrOneD 148874 Specdb::NmrOneD 148875 Specdb::NmrOneD 148876 Specdb::NmrOneD 148877 Specdb::NmrOneD 148878 Specdb::NmrOneD 148879 Specdb::MsMs 314116 Specdb::MsMs 314117 Specdb::MsMs 314118 Specdb::MsMs 359791 Specdb::MsMs 359792 Specdb::MsMs 359793 Specdb::MsMs 2402696 Specdb::MsMs 2402697 Specdb::MsMs 2402698 Specdb::MsMs 2533071 Specdb::MsMs 2533072 Specdb::MsMs 2533073 Specdb::CMs 21628 Specdb::CMs 38248 Specdb::CMs 188076 Specdb::CMs 188077 Specdb::CMs 188078 Specdb::CMs 188079 Specdb::CMs 188080 Specdb::CMs 188081 Specdb::CMs 188082 Specdb::CMs 188083 Specdb::CMs 188084 Specdb::CMs 188085 Specdb::CMs 188086 Specdb::CMs 188087 Specdb::CMs 188088 Specdb::CMs 188089 Specdb::CMs 188090 Specdb::CMs 188091 Specdb::CMs 188092 Specdb::CMs 188093 Specdb::CMs 188094 Specdb::CMs 188095 Specdb::CMs 188096 Specdb::CMs 188097 Specdb::CMs 188098 HMDB02060 #<Reference:0x000055ce31a37000> #<Reference:0x000055ce31a36e48> #<Reference:0x000055ce31a36c90> 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