1.0 2011-09-21 00:21:45 UTC 2015-07-21 06:57:25 UTC FDB022922 O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-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->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol is a natural oligosaccharide of human milk identified with a Mass-Spectrometry fragment spectral library (PMID: 16194087) [HMDB] O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol C20H33NO14 511.4743 511.190104769 N-[(2R,3S,4R)-4-{[(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}-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide N-[(4R,5S,6R)-4-{[(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}-5-hydroxy-6-(hydroxymethyl)-5,6-dihydro-4H-pyran-3-yl]acetamide 868264-24-8 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](O)[C@@H](CO)OC=C2NC(C)=O)[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)12(26)10(4-23)33-20(18)34-17-8(21-7(2)24)5-31-9(3-22)13(17)27/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 UGHZPGYGEJKBOY-LMHWPNOYSA-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 -2.05 ALOGPS logs -0.57 ALOGPS solubility 1.37e+02 g/l ALOGPS logp -5.6 ChemAxon pka_strongest_acidic 12.02 ChemAxon pka_strongest_basic -3 ChemAxon iupac N-[(2R,3S,4R)-4-{[(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}-3-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](O)[C@@H](CO)OC=C2NC(C)=O)[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)12(26)10(4-23)33-20(18)34-17-8(21-7(2)24)5-31-9(3-22)13(17)27/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 UGHZPGYGEJKBOY-LMHWPNOYSA-N ChemAxon polar_surface_area 237.09 ChemAxon refractivity 110.06 ChemAxon polarizability 48.55 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 10322 Specdb::NmrOneD 10323 Specdb::NmrOneD 10324 Specdb::NmrOneD 10325 Specdb::NmrOneD 10326 Specdb::NmrOneD 10327 Specdb::NmrOneD 10328 Specdb::NmrOneD 10329 Specdb::NmrOneD 10330 Specdb::NmrOneD 10331 Specdb::NmrOneD 10332 Specdb::NmrOneD 10333 Specdb::NmrOneD 10334 Specdb::NmrOneD 10335 Specdb::NmrOneD 10336 Specdb::NmrOneD 10337 Specdb::NmrOneD 10338 Specdb::NmrOneD 10339 Specdb::NmrOneD 10340 Specdb::NmrOneD 10341 Specdb::MsMs 304213 Specdb::MsMs 304214 Specdb::MsMs 304215 Specdb::MsMs 347347 Specdb::MsMs 347348 Specdb::MsMs 347349 Specdb::MsMs 2808692 Specdb::MsMs 2808693 Specdb::MsMs 2808694 Specdb::MsMs 2900103 Specdb::MsMs 2900104 Specdb::MsMs 2900105 Specdb::CMs 17283 Specdb::CMs 38335 Specdb::CMs 172798 Specdb::CMs 172800 Specdb::CMs 172802 Specdb::CMs 172804 Specdb::CMs 172807 Specdb::CMs 172809 Specdb::CMs 172811 Specdb::CMs 172813 Specdb::CMs 172815 Specdb::CMs 172817 Specdb::CMs 172819 Specdb::CMs 172822 Specdb::CMs 172824 Specdb::CMs 172827 Specdb::CMs 172829 Specdb::CMs 172831 Specdb::CMs 172834 Specdb::CMs 172836 Specdb::CMs 172838 Specdb::CMs 172840 Specdb::CMs 172842 Specdb::CMs 172844 Specdb::CMs 172846 HMDB02235 #<Reference:0x000055ce3105d138> 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