1.0 2016-09-30 23:23:40 UTC 2020-04-22 15:17:57 UTC BMDB0006581 BMDB06581 3-Sialyl-N-acetyllactosamine NeuAc(a2-3)gal(b1-4)glcnac O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucose O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-delta-glucose (2R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-4,5-dihydroxy-6-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-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 C25H42N2O19 674.603 674.238177172 (2R,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-6-acetamido-4,5-dihydroxy-2-(hydroxymethyl)oxan-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 (2R,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-6-acetamido-4,5-dihydroxy-2-(hydroxymethyl)oxan-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 81693-22-3 [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]2[C@H](O)[C@@H](O)C(NC(C)=O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)14(35)10(34)4-28)46-21-15(36)11(5-29)43-23(18(21)39)44-19-12(6-30)42-22(27-8(2)32)17(38)16(19)37/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22?,23-,25+/m0/s1 HUNVSYPDCXFGLB-KROWHOKKSA-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 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 Aliphatic heteromonocyclic compounds Solid logp -2.66 ALOGPS logs -1.01 ALOGPS logp -7.4 ChemAxon pka_strongest_acidic 2.84 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2R,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-6-acetamido-4,5-dihydroxy-2-(hydroxymethyl)oxan-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 674.603 ChemAxon mono_mass 674.238177172 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]2[C@H](O)[C@@H](O)C(NC(C)=O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO ChemAxon formula C25H42N2O19 ChemAxon inchi InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)14(35)10(34)4-28)46-21-15(36)11(5-29)43-23(18(21)39)44-19-12(6-30)42-22(27-8(2)32)17(38)16(19)37/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22?,23-,25+/m0/s1 ChemAxon inchikey HUNVSYPDCXFGLB-KROWHOKKSA-N ChemAxon polar_surface_area 343.95 ChemAxon refractivity 139.71 ChemAxon polarizability 63.55 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 105606 Specdb::MsMs 105607 Specdb::MsMs 105608 Specdb::MsMs 172131 Specdb::MsMs 172132 Specdb::MsMs 172133 Specdb::MsMs 3040018 Specdb::MsMs 3040019 Specdb::MsMs 3040020 Specdb::MsMs 3100980 Specdb::MsMs 3100981 Specdb::MsMs 3100982 Specdb::NmrOneD 81092 Specdb::NmrOneD 81093 Specdb::NmrOneD 81094 Specdb::NmrOneD 81095 Specdb::NmrOneD 81096 Specdb::NmrOneD 81097 Specdb::NmrOneD 81098 Specdb::NmrOneD 81099 Specdb::NmrOneD 81100 Specdb::NmrOneD 81101 Specdb::NmrOneD 81102 Specdb::NmrOneD 81103 Specdb::NmrOneD 81104 Specdb::NmrOneD 81105 Specdb::NmrOneD 81106 Specdb::NmrOneD 81107 Specdb::NmrOneD 81108 Specdb::NmrOneD 81109 Specdb::NmrOneD 81110 Specdb::NmrOneD 81111 Specdb::CMs 17669 Specdb::CMs 714117 Specdb::CMs 714118 Specdb::CMs 714119 Specdb::CMs 714120 Specdb::CMs 714121 Specdb::CMs 714122 Specdb::CMs 714123 Specdb::CMs 714124 Specdb::CMs 714125 Specdb::CMs 714126 Specdb::CMs 714127 Specdb::CMs 714128 Specdb::CMs 714129 Specdb::CMs 714130 Specdb::CMs 714131 Specdb::CMs 714132 Specdb::CMs 714133 Specdb::CMs 714134 Specdb::CMs 714135 Specdb::CMs 714136 Specdb::CMs 714137 Specdb::CMs 714138 Specdb::CMs 714139 Specdb::CMs 714140 FDB023983 17216382 16213476 Scudder, Peter R.; Shailubhai, Kunwar; Duffin, Kevin L.; Streeter, Philip R.; Jacob, Gary S. Enzymic synthesis of a 6'-sulfated sialyl-Lewisx which is an inhibitor of L-selectin binding to peripheral addressin. Glycobiology (1994), 4(6), 929-32.