1.0 2011-09-21 00:22:05 UTC 2015-07-21 06:57:26 UTC FDB022941 O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol is a natural oligosaccharide of human milk identified with an Mass-Spectrometry fragment spectral library (PMID: 16194087) [HMDB] O-6-Deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol C20H33NO14 511.4743 511.190104769 N-[(2R,3S,4R)-3-{[(2S,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-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide N-[(4R,5S,6R)-5-{[(2S,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-hydroxy-6-(hydroxymethyl)-5,6-dihydro-4H-pyran-3-yl]acetamide 868264-22-6 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]2[C@@H](CO)OC=C(NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C20H33NO14/c1-6-11(25)14(28)16(30)19(32-6)35-18-15(29)13(27)9(3-22)33-20(18)34-17-10(4-23)31-5-8(12(17)26)21-7(2)24/h5-6,9-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)/t6-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1 HNYYHAIRGRIQQX-JGMDXMHSSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Acetamides Carbonyl compounds Disaccharides Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxamide group Carboxylic acid derivative Disaccharide Hydrocarbon derivative 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 -2.06 ALOGPS logs -0.56 ALOGPS solubility 1.40e+02 g/l ALOGPS logp -5.6 ChemAxon pka_strongest_acidic 12.04 ChemAxon pka_strongest_basic -3 ChemAxon iupac N-[(2R,3S,4R)-3-{[(2S,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-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide ChemAxon average_mass 511.4743 ChemAxon mono_mass 511.190104769 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]2[C@@H](CO)OC=C(NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon formula C20H33NO14 ChemAxon inchi InChI=1S/C20H33NO14/c1-6-11(25)14(28)16(30)19(32-6)35-18-15(29)13(27)9(3-22)33-20(18)34-17-10(4-23)31-5-8(12(17)26)21-7(2)24/h5-6,9-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)/t6-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1 ChemAxon inchikey HNYYHAIRGRIQQX-JGMDXMHSSA-N ChemAxon polar_surface_area 237.09 ChemAxon refractivity 110.06 ChemAxon polarizability 49.14 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 115898 Specdb::NmrOneD 115899 Specdb::NmrOneD 115900 Specdb::NmrOneD 115901 Specdb::NmrOneD 115902 Specdb::NmrOneD 115903 Specdb::NmrOneD 115904 Specdb::NmrOneD 115905 Specdb::NmrOneD 115906 Specdb::NmrOneD 115907 Specdb::NmrOneD 115908 Specdb::NmrOneD 115909 Specdb::NmrOneD 115910 Specdb::NmrOneD 115911 Specdb::NmrOneD 115912 Specdb::NmrOneD 115913 Specdb::NmrOneD 115914 Specdb::NmrOneD 115915 Specdb::NmrOneD 115916 Specdb::NmrOneD 115917 Specdb::MsMs 292657 Specdb::MsMs 292658 Specdb::MsMs 292659 Specdb::MsMs 332926 Specdb::MsMs 332927 Specdb::MsMs 332928 Specdb::MsMs 2792318 Specdb::MsMs 2792319 Specdb::MsMs 2792320 Specdb::MsMs 2917400 Specdb::MsMs 2917401 Specdb::MsMs 2917402 Specdb::CMs 12106 Specdb::CMs 38350 Specdb::CMs 173107 Specdb::CMs 173109 Specdb::CMs 173112 Specdb::CMs 173113 Specdb::CMs 173116 Specdb::CMs 173118 Specdb::CMs 173120 Specdb::CMs 173122 Specdb::CMs 173125 Specdb::CMs 173127 Specdb::CMs 173129 Specdb::CMs 173131 Specdb::CMs 173134 Specdb::CMs 173136 Specdb::CMs 173138 Specdb::CMs 173140 Specdb::CMs 173142 Specdb::CMs 173144 Specdb::CMs 173146 Specdb::CMs 173149 Specdb::CMs 173151 Specdb::CMs 173153 Specdb::CMs 173155 HMDB02276 #<Reference:0x000055ce318f4800> 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