1.0 2016-09-30 23:23:46 UTC 2020-04-22 15:17:59 UTC BMDB0006588 BMDB06588 Disialosyl galactosyl globoside Disialosylgalactosylgloboside DSGG Neuacalpha2-3galbeta1-3(neuacalpha2-6)galnac O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-galactose O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-delta-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-delta-galactose Disialylgalactosylgloboside (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroxy-5-[(1-hydroxyethylidene)amino]-6-oxohexyl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate Disialosyl galactosyl globoside C36H59N3O27 965.8576 965.333593697 (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-2,3-dihydroxy-6-oxohexyl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-2,3-dihydroxy-6-oxohexyl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid 71764-07-3 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)[C@@H](NC(C)=O)C=O)C(O)=O)[C@H](O)[C@H](O)CO InChI=1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1 SKJCZIMWAATHMG-CZYIXMLQSA-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 Aldehydes Alkyl glycosides Aminosaccharides C-glucuronides C-glycosyl compounds Carboxylic acids Dicarboxylic acids and derivatives Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Ketals Monosaccharides Neuraminic acids O-glycosyl compounds 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 Amino saccharide C-glucuronide C-glycosyl compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Ketal Monosaccharide N-acylneuraminic acid Neuraminic acid O-glycosyl compound 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 -2.53 ALOGPS logs -1.45 ALOGPS logp -10 ChemAxon pka_strongest_acidic 2.6 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-2,3-dihydroxy-6-oxohexyl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid ChemAxon average_mass 965.8576 ChemAxon mono_mass 965.333593697 ChemAxon smiles [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)[C@@H](NC(C)=O)C=O)C(O)=O)[C@H](O)[C@H](O)CO ChemAxon formula C36H59N3O27 ChemAxon inchi InChI=1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1 ChemAxon inchikey SKJCZIMWAATHMG-CZYIXMLQSA-N ChemAxon polar_surface_area 497.34 ChemAxon refractivity 201.4 ChemAxon polarizability 90.53 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 27 ChemAxon donor_count 18 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 291178 Specdb::MsMs 291179 Specdb::MsMs 291180 Specdb::MsMs 331024 Specdb::MsMs 331025 Specdb::MsMs 331026 Specdb::MsMs 2279968 Specdb::MsMs 2279969 Specdb::MsMs 2279970 Specdb::MsMs 3089275 Specdb::MsMs 3089276 Specdb::MsMs 3089277 Specdb::NmrOneD 81192 Specdb::NmrOneD 81193 Specdb::NmrOneD 81194 Specdb::NmrOneD 81195 Specdb::NmrOneD 81196 Specdb::NmrOneD 81197 Specdb::NmrOneD 81198 Specdb::NmrOneD 81199 Specdb::NmrOneD 81200 Specdb::NmrOneD 81201 Specdb::NmrOneD 81202 Specdb::NmrOneD 81203 Specdb::NmrOneD 81204 Specdb::NmrOneD 81205 Specdb::NmrOneD 81206 Specdb::NmrOneD 81207 Specdb::NmrOneD 81208 Specdb::NmrOneD 81209 Specdb::NmrOneD 81210 Specdb::NmrOneD 81211 126334 112280 FDB023988