1.0 2011-09-21 00:20:51 UTC 2015-07-21 06:57:24 UTC FDB022870 O-beta-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-D-glucose O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose is a lactose-derived oligosaccharide naturally found in human milk detected without prior derivatization or reduction by high-pH anion-exchange chromatography and pulsed amperometric detection (HPAEC-PAD). (PMID: 8953162) [HMDB] O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->4)-O-[O-b-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)]-b-D-galactopyranosyl-(1->4)]-D-Glucose O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-D-Glucose O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-delta-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-beta-delta-galactopyranosyl-(1->4)]-delta-Glucose O-b-D-Glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-glucose C39H67NO28 997.9392 997.384960565 N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide 185565-23-5 C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2C[C@H](CO)[C@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C39H67NO28/c1-10-20(49)25(54)28(57)37(60-10)65-31-13(5-41)4-16(62-32(14(47)6-42)33(15(48)7-43)66-38-29(58)26(55)21(50)11(2)61-38)23(52)35(31)68-36-19(40-12(3)46)34(24(53)18(9-45)63-36)67-39-30(59)27(56)22(51)17(8-44)64-39/h7,10-11,13-39,41-42,44-45,47-59H,4-6,8-9H2,1-3H3,(H,40,46)/t10-,11-,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-/m0/s1 RNJJNIREQYKQIV-QDGYNRPDSA-N belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-acyl-alpha-hexosamines Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Acetamides Alkyl glycosides Alpha-hydroxyaldehydes Cyclitols and derivatives Cyclohexanols Dialkyl ethers Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aldehyde Aliphatic heteromonocyclic compound Alkyl glycoside Alpha-hydroxyaldehyde Carbonyl group Carboxamide group Carboxylic acid derivative Cyclic alcohol Cyclitol or derivatives Cyclohexanol Dialkyl ether Disaccharide Ether Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative N-acyl-alpha-hexosamine 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 -2.32 ALOGPS logs -0.95 ALOGPS solubility 1.11e+02 g/l ALOGPS logp -11 ChemAxon pka_strongest_acidic 11.38 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide ChemAxon average_mass 997.9392 ChemAxon mono_mass 997.384960565 ChemAxon smiles C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2C[C@H](CO)[C@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon formula C39H67NO28 ChemAxon inchi InChI=1S/C39H67NO28/c1-10-20(49)25(54)28(57)37(60-10)65-31-13(5-41)4-16(62-32(14(47)6-42)33(15(48)7-43)66-38-29(58)26(55)21(50)11(2)61-38)23(52)35(31)68-36-19(40-12(3)46)34(24(53)18(9-45)63-36)67-39-30(59)27(56)22(51)17(8-44)64-39/h7,10-11,13-39,41-42,44-45,47-59H,4-6,8-9H2,1-3H3,(H,40,46)/t10-,11-,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-/m0/s1 ChemAxon inchikey RNJJNIREQYKQIV-QDGYNRPDSA-N ChemAxon polar_surface_area 473.15 ChemAxon refractivity 211.16 ChemAxon polarizability 94.58 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 28 ChemAxon donor_count 18 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 149020 Specdb::NmrOneD 149021 Specdb::NmrOneD 149022 Specdb::NmrOneD 149023 Specdb::NmrOneD 149024 Specdb::NmrOneD 149025 Specdb::NmrOneD 149026 Specdb::NmrOneD 149027 Specdb::NmrOneD 149028 Specdb::NmrOneD 149029 Specdb::NmrOneD 149030 Specdb::NmrOneD 149031 Specdb::NmrOneD 149032 Specdb::NmrOneD 149033 Specdb::NmrOneD 149034 Specdb::NmrOneD 149035 Specdb::NmrOneD 149036 Specdb::NmrOneD 149037 Specdb::NmrOneD 149038 Specdb::NmrOneD 149039 Specdb::MsMs 290389 Specdb::MsMs 290390 Specdb::MsMs 290391 Specdb::MsMs 330052 Specdb::MsMs 330053 Specdb::MsMs 330054 Specdb::MsMs 2286913 Specdb::MsMs 2286914 Specdb::MsMs 2286915 Specdb::MsMs 3082731 Specdb::MsMs 3082732 Specdb::MsMs 3082733 HMDB02150 #<Reference:0x000055ce32743050> 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