1.0 2016-09-30 23:24:10 UTC 2020-04-22 15:18:05 UTC BMDB0006610 BMDB06610 Lacto-N-neohexaose BGal(1 -> 4)bglcnac(1 -> 3) [b-gal(1 -> 4)b-glcnac(1 -> 6)]bgal(1 -> 4)GLC O-beta-D-Galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)- D-glucose O-beta-delta-Galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucose N-[(2S,3R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,4R,5R,6S)-6-{[(2R,3R,4S,5S,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-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate C40H68N2O31 1072.9627 1072.380603468 N-[(2S,3R,4R,6R)-2-{[(2R,3R,4S,5S,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}-5-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide N-[(2S,3R,4R,6R)-2-{[(2R,3R,4S,5S,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}-5-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide 36824-93-8 CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H]2O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O InChI=1S/C40H68N2O31/c1-10(50)41-19-25(59)32(18(9-49)67-36(19)72-34-23(57)16(7-47)65-39(28(34)62)68-30(13(53)4-44)21(55)12(52)3-43)70-40-29(63)35(24(58)17(8-48)66-40)73-37-20(42-11(2)51)33(22(56)15(6-46)64-37)71-38-27(61)26(60)31(69-38)14(54)5-45/h3,12-40,44-49,52-63H,4-9H2,1-2H3,(H,41,50)(H,42,51)/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 CECUNSINFZGPFB-GYSAPJFVSA-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 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 Tetrahydrofurans 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 Tetrahydrofuran Aliphatic heteromonocyclic compounds Solid logp -2.28 ALOGPS logs -1.05 ALOGPS logp -13 ChemAxon pka_strongest_acidic 11.31 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac N-[(2S,3R,4R,6R)-2-{[(2R,3R,4S,5S,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}-5-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)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]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H]2O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O ChemAxon formula C40H68N2O31 ChemAxon inchi InChI=1S/C40H68N2O31/c1-10(50)41-19-25(59)32(18(9-49)67-36(19)72-34-23(57)16(7-47)65-39(28(34)62)68-30(13(53)4-44)21(55)12(52)3-43)70-40-29(63)35(24(58)17(8-48)66-40)73-37-20(42-11(2)51)33(22(56)15(6-46)64-37)71-38-27(61)26(60)31(69-38)14(54)5-45/h3,12-40,44-49,52-63H,4-9H2,1-2H3,(H,41,50)(H,42,51)/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 CECUNSINFZGPFB-GYSAPJFVSA-N ChemAxon polar_surface_area 531.71 ChemAxon refractivity 221.61 ChemAxon polarizability 100.88 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 31 ChemAxon donor_count 20 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 309082 Specdb::MsMs 309083 Specdb::MsMs 309084 Specdb::MsMs 353419 Specdb::MsMs 353420 Specdb::MsMs 353421 Specdb::MsMs 3041500 Specdb::MsMs 3041501 Specdb::MsMs 3041502 Specdb::MsMs 3102767 Specdb::MsMs 3102768 Specdb::MsMs 3102769 Specdb::NmrOneD 88152 Specdb::NmrOneD 88153 Specdb::NmrOneD 88154 Specdb::NmrOneD 88155 Specdb::NmrOneD 88156 Specdb::NmrOneD 88157 Specdb::NmrOneD 88158 Specdb::NmrOneD 88159 Specdb::NmrOneD 88160 Specdb::NmrOneD 88161 Specdb::NmrOneD 88162 Specdb::NmrOneD 88163 Specdb::NmrOneD 88164 Specdb::NmrOneD 88165 Specdb::NmrOneD 88166 Specdb::NmrOneD 88167 Specdb::NmrOneD 88168 Specdb::NmrOneD 88169 Specdb::NmrOneD 88170 Specdb::NmrOneD 88171 17216397 FDB024002 22833673