1.0 2016-09-30 23:24:28 UTC 2020-04-22 15:18:10 UTC BMDB0006631 BMDB06631 Sialyllacto-N-tetraose c O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucose O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucose 2-({6-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(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]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate C37H62N2O29 998.8842 998.343824032 2-({6-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid 2-({6-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid 155500-52-0 CC(=O)NC1C(O)C(OC2OC(COC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C1O InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60) SXMGGNXBTZBGLU-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acylneuraminic acids Acetamides Alkyl glycosides Alpha-hydroxyaldehydes Beta-hydroxy aldehydes C-glucuronides C-glycosyl compounds Carboxylic acids Hydrocarbon derivatives Ketals Monocarboxylic acids and derivatives N-acyl-alpha-hexosamines Neuraminic acids O-glycosyl compounds Oligosaccharides Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aldehyde Aliphatic heteromonocyclic compound Alkyl glycoside Alpha-hydroxyaldehyde Beta-hydroxy aldehyde C-glucuronide C-glycosyl compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Ketal Monocarboxylic acid or derivatives N-acyl-alpha-hexosamine N-acylneuraminic acid Neuraminic acid O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -3.17 ALOGPS logs -1.20 ALOGPS logp -12 ChemAxon pka_strongest_acidic 2.89 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({6-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid ChemAxon average_mass 998.8842 ChemAxon mono_mass 998.343824032 ChemAxon smiles CC(=O)NC1C(O)C(OC2OC(COC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C1O ChemAxon formula C37H62N2O29 ChemAxon inchi InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60) ChemAxon inchikey SXMGGNXBTZBGLU-UHFFFAOYSA-N ChemAxon polar_surface_area 510.09 ChemAxon refractivity 205.96 ChemAxon polarizability 92.59 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 29 ChemAxon donor_count 19 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 314068 Specdb::MsMs 314069 Specdb::MsMs 314070 Specdb::MsMs 359728 Specdb::MsMs 359729 Specdb::MsMs 359730 Specdb::MsMs 2726006 Specdb::MsMs 2726007 Specdb::MsMs 2726008 Specdb::MsMs 2956665 Specdb::MsMs 2956666 Specdb::MsMs 2956667 Specdb::NmrOneD 88412 Specdb::NmrOneD 88413 Specdb::NmrOneD 88414 Specdb::NmrOneD 88415 Specdb::NmrOneD 88416 Specdb::NmrOneD 88417 Specdb::NmrOneD 88418 Specdb::NmrOneD 88419 Specdb::NmrOneD 88420 Specdb::NmrOneD 88421 Specdb::NmrOneD 88422 Specdb::NmrOneD 88423 Specdb::NmrOneD 88424 Specdb::NmrOneD 88425 Specdb::NmrOneD 88426 Specdb::NmrOneD 88427 Specdb::NmrOneD 88428 Specdb::NmrOneD 88429 Specdb::NmrOneD 88430 Specdb::NmrOneD 88431 FDB024015 3618994 4418533