1.0 2016-09-30 23:23:43 UTC 2020-04-22 15:17:58 UTC BMDB0006584 BMDB06584 6-Sialyl-N-acetyllactosamine 6'-Sialyl-N-acetyllactosamine 62-a-N-Acetylneuraminyl-N-acetyllactosam 62-alpha-N-Acetylneuraminyl-N-acetyllactosam 62-alpha-N-Acetylneuraminyl-N-acetyllactosamine NeuAc alpha,6gal beta1,4gicnac O-(N-Acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucose O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucose (2S,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate C25H42N2O19 674.603 674.238177172 (2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid 78969-47-8 [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22?,23-,25-/m0/s1 RPSBVJXBTXEJJG-RAMSCCQBSA-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 Acylaminosugars C-glucuronides C-glycosyl compounds Carbonyl compounds Carboxylic acids Disaccharides Hemiacetals Hydrocarbon derivatives Ketals Monocarboxylic acids and derivatives N-acyl-alpha-hexosamines 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 Acylaminosugar Alcohol Aliphatic heteromonocyclic compound C-glucuronide C-glycosyl compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Disaccharide Glycosyl compound Hemiacetal Hydrocarbon derivative Ketal Monocarboxylic acid or derivatives N-acyl-alpha-hexosamine 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 -2.70 ALOGPS logs -0.97 ALOGPS logp -7.4 ChemAxon pka_strongest_acidic 2.89 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid ChemAxon average_mass 674.603 ChemAxon mono_mass 674.238177172 ChemAxon smiles [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO ChemAxon formula C25H42N2O19 ChemAxon inchi InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22?,23-,25-/m0/s1 ChemAxon inchikey RPSBVJXBTXEJJG-RAMSCCQBSA-N ChemAxon polar_surface_area 343.95 ChemAxon refractivity 139.71 ChemAxon polarizability 62.83 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 13 ChemAxon physiological_charge -1 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 309097 Specdb::MsMs 309098 Specdb::MsMs 309099 Specdb::MsMs 353434 Specdb::MsMs 353435 Specdb::MsMs 353436 Specdb::MsMs 2818767 Specdb::MsMs 2818768 Specdb::MsMs 2818769 Specdb::MsMs 2890201 Specdb::MsMs 2890202 Specdb::MsMs 2890203 Specdb::CMs 19394 Specdb::CMs 714507 Specdb::CMs 714508 Specdb::CMs 714509 Specdb::CMs 714510 Specdb::CMs 714511 Specdb::CMs 714512 Specdb::CMs 714513 Specdb::CMs 714514 Specdb::CMs 714515 Specdb::CMs 714516 Specdb::CMs 714517 Specdb::CMs 714518 Specdb::CMs 714519 Specdb::CMs 714520 Specdb::CMs 714521 Specdb::CMs 714522 Specdb::CMs 714523 Specdb::CMs 714524 Specdb::CMs 714525 Specdb::CMs 714526 Specdb::CMs 714527 Specdb::CMs 714528 Specdb::CMs 714529 Specdb::CMs 714530 Specdb::NmrOneD 81152 Specdb::NmrOneD 81153 Specdb::NmrOneD 81154 Specdb::NmrOneD 81155 Specdb::NmrOneD 81156 Specdb::NmrOneD 81157 Specdb::NmrOneD 81158 Specdb::NmrOneD 81159 Specdb::NmrOneD 81160 Specdb::NmrOneD 81161 Specdb::NmrOneD 81162 Specdb::NmrOneD 81163 Specdb::NmrOneD 81164 Specdb::NmrOneD 81165 Specdb::NmrOneD 81166 Specdb::NmrOneD 81167 Specdb::NmrOneD 81168 Specdb::NmrOneD 81169 Specdb::NmrOneD 81170 Specdb::NmrOneD 81171 16212424 17216384 FDB023986 aulsen, Hans; Tietz, Holger. Building blocks of oligosaccharides. Part 43. Synthesis of trisaccharide units from N-acetylneuraminic acid and N-acetyllactosamine. Angewandte Chemie (1982), 94(12), 934-5.