1.0 2016-09-30 23:23:37 UTC 2020-04-22 15:17:56 UTC BMDB0006579 BMDB06579 3-Sialyl Lewis 3'-Sialyl lewis a O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-glucose O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-glucose Sialyl lea tri Sialyl lewis a SLea (2S,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5,6-dihydroxy-2-[(1-hydroxyethylidene)amino]-1-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate C31H52N2O23 820.7442 820.29608598 (2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-2-acetamido-5,6-dihydroxy-1-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid sialyl-lewis A 92448-22-1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1 INZOTETZQBPBCE-NYLDSJSYSA-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 Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Ketals Monocarboxylic acids and derivatives 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 Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Ketal Monocarboxylic acid or derivatives 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 -2.69 ALOGPS logs -1.25 ALOGPS logp -8.8 ChemAxon pka_strongest_acidic 2.89 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-2-acetamido-5,6-dihydroxy-1-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid ChemAxon average_mass 820.7442 ChemAxon mono_mass 820.29608598 ChemAxon smiles [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO ChemAxon formula C31H52N2O23 ChemAxon inchi InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1 ChemAxon inchikey INZOTETZQBPBCE-NYLDSJSYSA-N ChemAxon polar_surface_area 410.71 ChemAxon refractivity 172 ChemAxon polarizability 77.25 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 23 ChemAxon donor_count 15 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 323920 Specdb::MsMs 323921 Specdb::MsMs 323922 Specdb::MsMs 372202 Specdb::MsMs 372203 Specdb::MsMs 372204 Specdb::MsMs 3037988 Specdb::MsMs 3037989 Specdb::MsMs 3037990 Specdb::MsMs 3105950 Specdb::MsMs 3105951 Specdb::MsMs 3105952 Specdb::CMs 791181 Specdb::CMs 791182 Specdb::CMs 791183 Specdb::CMs 791184 Specdb::CMs 791185 Specdb::CMs 791186 Specdb::CMs 791187 Specdb::CMs 791188 Specdb::CMs 791189 Specdb::CMs 791190 Specdb::CMs 791191 Specdb::CMs 791192 Specdb::CMs 791193 Specdb::CMs 791194 Specdb::CMs 791195 Specdb::CMs 791196 Specdb::NmrOneD 81052 Specdb::NmrOneD 81053 Specdb::NmrOneD 81054 Specdb::NmrOneD 81055 Specdb::NmrOneD 81056 Specdb::NmrOneD 81057 Specdb::NmrOneD 81058 Specdb::NmrOneD 81059 Specdb::NmrOneD 81060 Specdb::NmrOneD 81061 Specdb::NmrOneD 81062 Specdb::NmrOneD 81063 Specdb::NmrOneD 81064 Specdb::NmrOneD 81065 Specdb::NmrOneD 81066 Specdb::NmrOneD 81067 Specdb::NmrOneD 81068 Specdb::NmrOneD 81069 Specdb::NmrOneD 81070 Specdb::NmrOneD 81071 FDB023981 559075 643993 Reddy, Gurijala V.; Jain, Rakesh K.; Locke, Robert D.; Matta, Khushi L. Synthesis of precursors for the dimeric 3-O-SO3Na LewisX and LewisA structures. Carbohydrate Research (1996), 280(2), 261-76.