1.0 2020-04-20 17:35:44 UTC 2025-11-19 03:11:20 UTC FDB112189 Lacto-N-triaose C20H35NO16 545.489 545.195584077 N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide [H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@]([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O InChI=1S/C20H35NO16/c1-6(26)21-11-15(32)13(30)9(4-24)34-19(11)37-18-14(31)10(5-25)35-20(16(18)33)36-17(8(28)3-23)12(29)7(27)2-22/h2,7-20,23-25,27-33H,3-5H2,1H3,(H,21,26)/t7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18-,19-,20-/m0/s1 RJTOFDPWCJDYFZ-SPVZFZGWSA-N belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Oligosaccharides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Acetamides Alkyl glycosides Alpha-hydroxyaldehydes Beta-hydroxy aldehydes Hydrocarbon derivatives N-acyl-alpha-hexosamines 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 Alpha-hydroxyaldehyde Beta-hydroxy aldehyde Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide logp -2.66 ALOGPS logs -0.47 ALOGPS solubility 1.83e+02 g/l ALOGPS logp -7.4 ChemAxon pka_strongest_acidic 11.7 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide ChemAxon average_mass 545.489 ChemAxon mono_mass 545.195584077 ChemAxon smiles [H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@]([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O ChemAxon formula C20H35NO16 ChemAxon inchi InChI=1S/C20H35NO16/c1-6(26)21-11-15(32)13(30)9(4-24)34-19(11)37-18-14(31)10(5-25)35-20(16(18)33)36-17(8(28)3-23)12(29)7(27)2-22/h2,7-20,23-25,27-33H,3-5H2,1H3,(H,21,26)/t7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18-,19-,20-/m0/s1 ChemAxon inchikey RJTOFDPWCJDYFZ-SPVZFZGWSA-N ChemAxon polar_surface_area 285.39 ChemAxon refractivity 113.27 ChemAxon polarizability 51.22 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26311 Specdb::CMs 39050 Specdb::CMs 281583 Specdb::CMs 291211 Specdb::CMs 291212 Specdb::CMs 291213 Specdb::CMs 291214 Specdb::CMs 291215 Specdb::CMs 291216 Specdb::CMs 291217 Specdb::CMs 291218 Specdb::CMs 291219 Specdb::CMs 291220 Specdb::CMs 291221 Specdb::CMs 291222 Specdb::CMs 291223 Specdb::CMs 291224 Specdb::CMs 291225 Specdb::CMs 291226 Specdb::CMs 291227 Specdb::CMs 291228 Specdb::CMs 291229 Specdb::CMs 291230 Specdb::CMs 291231 Specdb::CMs 291232 Specdb::NmrOneD 81272 Specdb::NmrOneD 81273 Specdb::NmrOneD 81274 Specdb::NmrOneD 81275 Specdb::NmrOneD 81276 Specdb::NmrOneD 81277 Specdb::NmrOneD 81278 Specdb::NmrOneD 81279 Specdb::NmrOneD 81280 Specdb::NmrOneD 81281 Specdb::NmrOneD 81282 Specdb::NmrOneD 81283 Specdb::NmrOneD 81284 Specdb::NmrOneD 81285 Specdb::NmrOneD 81286 Specdb::NmrOneD 81287 Specdb::NmrOneD 81288 Specdb::NmrOneD 81289 Specdb::NmrOneD 81290 Specdb::NmrOneD 81291 Specdb::MsMs 324301 Specdb::MsMs 324302 Specdb::MsMs 324303 Specdb::MsMs 372679 Specdb::MsMs 372680 Specdb::MsMs 372681 Specdb::MsMs 2787169 Specdb::MsMs 2787170 Specdb::MsMs 2787171 Specdb::MsMs 2919185 Specdb::MsMs 2919186 Specdb::MsMs 2919187 HMDB0006592 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