1.0 2020-04-20 17:36:13 UTC 2025-11-19 03:11:20 UTC FDB112190 Lacto-N-hexaose C40H68N2O31 1072.9627 1072.380603468 N-[(2R,3R,4R,5S,6R)-2-{[(2R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide N-[(2R,3R,4R,5S,6R)-2-{[(2R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)C1O InChI=1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25?,26+,27-,28-,29+,30+,31+,32+,33+,34+,35?,36+,37-,38-,39-,40-/m0/s1 ZDZMLVPSYYRJNI-VHFVHBOSSA-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 -2.35 ALOGPS logs -1.03 ALOGPS solubility 9.91e+01 g/l ALOGPS logp -13 ChemAxon pka_strongest_acidic 11.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac N-[(2R,3R,4R,5S,6R)-2-{[(2R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide ChemAxon average_mass 1072.9627 ChemAxon mono_mass 1072.380603468 ChemAxon smiles CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)C1O ChemAxon formula C40H68N2O31 ChemAxon inchi InChI=1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25?,26+,27-,28-,29+,30+,31+,32+,33+,34+,35?,36+,37-,38-,39-,40-/m0/s1 ChemAxon inchikey ZDZMLVPSYYRJNI-VHFVHBOSSA-N ChemAxon polar_surface_area 531.71 ChemAxon refractivity 221.61 ChemAxon polarizability 102.03 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 31 ChemAxon donor_count 20 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 81432 Specdb::NmrOneD 81433 Specdb::NmrOneD 81434 Specdb::NmrOneD 81435 Specdb::NmrOneD 81436 Specdb::NmrOneD 81437 Specdb::NmrOneD 81438 Specdb::NmrOneD 81439 Specdb::NmrOneD 81440 Specdb::NmrOneD 81441 Specdb::NmrOneD 81442 Specdb::NmrOneD 81443 Specdb::NmrOneD 81444 Specdb::NmrOneD 81445 Specdb::NmrOneD 81446 Specdb::NmrOneD 81447 Specdb::NmrOneD 81448 Specdb::NmrOneD 81449 Specdb::NmrOneD 81450 Specdb::NmrOneD 81451 Specdb::MsMs 309892 Specdb::MsMs 309893 Specdb::MsMs 309894 Specdb::MsMs 354445 Specdb::MsMs 354446 Specdb::MsMs 354447 Specdb::MsMs 2296529 Specdb::MsMs 2296530 Specdb::MsMs 2296531 Specdb::MsMs 2641768 Specdb::MsMs 2641769 Specdb::MsMs 2641770 HMDB0006602 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