1.0 2016-09-30 23:24:07 UTC 2020-06-04 20:49:36 UTC BMDB0006607 BMDB06607 3'-Sialyllactosamine 3'-SLN 3-Sialyllactosamine O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-glucose O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-glucose (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-5-amino-1,2,4-trihydroxy-6-oxohexan-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 C23H40N2O18 632.5663 632.227612486 (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid 126151-66-4 CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](N)C=O)[C@@H]2O)(OC1[C@H](O)[C@H](O)CO)C(O)=O InChI=1S/C23H40N2O18/c1-7(30)25-13-9(31)2-23(22(38)39,42-19(13)15(35)10(32)4-27)43-20-16(36)12(6-29)40-21(17(20)37)41-18(11(33)5-28)14(34)8(24)3-26/h3,8-21,27-29,31-37H,2,4-6,24H2,1H3,(H,25,30)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19?,20-,21-,23-/m0/s1 MKNNYTWMAUAKMA-FRLIKFETSA-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 Amino acids Aminosaccharides Beta-hydroxy aldehydes C-glucuronides C-glycosyl compounds Carboxylic acids Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Ketals Monoalkylamines Monocarboxylic acids and derivatives Monosaccharides Neuraminic acids O-glycosyl compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aldehyde Aliphatic heteromonocyclic compound Alkyl glycoside Amine Amino acid Amino acid or derivatives Amino saccharide Beta-hydroxy aldehyde 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 Primary aliphatic amine Primary amine Pyran Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -2.95 ALOGPS logs -0.90 ALOGPS logp -10 ChemAxon pka_strongest_acidic 2.54 ChemAxon pka_strongest_basic 7.16 ChemAxon iupac (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid ChemAxon average_mass 632.5663 ChemAxon mono_mass 632.227612486 ChemAxon smiles CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](N)C=O)[C@@H]2O)(OC1[C@H](O)[C@H](O)CO)C(O)=O ChemAxon formula C23H40N2O18 ChemAxon inchi InChI=1S/C23H40N2O18/c1-7(30)25-13-9(31)2-23(22(38)39,42-19(13)15(35)10(32)4-27)43-20-16(36)12(6-29)40-21(17(20)37)41-18(11(33)5-28)14(34)8(24)3-26/h3,8-21,27-29,31-37H,2,4-6,24H2,1H3,(H,25,30)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19?,20-,21-,23-/m0/s1 ChemAxon inchikey MKNNYTWMAUAKMA-FRLIKFETSA-N ChemAxon polar_surface_area 348.71 ChemAxon refractivity 131.69 ChemAxon polarizability 58.98 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 19 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 302929 Specdb::MsMs 302930 Specdb::MsMs 302931 Specdb::MsMs 345766 Specdb::MsMs 345767 Specdb::MsMs 345768 Specdb::MsMs 2473502 Specdb::MsMs 2473503 Specdb::MsMs 2473504 Specdb::MsMs 2489295 Specdb::MsMs 2489296 Specdb::MsMs 2489297 Specdb::NmrOneD 88112 Specdb::NmrOneD 88113 Specdb::NmrOneD 88114 Specdb::NmrOneD 88115 Specdb::NmrOneD 88116 Specdb::NmrOneD 88117 Specdb::NmrOneD 88118 Specdb::NmrOneD 88119 Specdb::NmrOneD 88120 Specdb::NmrOneD 88121 Specdb::NmrOneD 88122 Specdb::NmrOneD 88123 Specdb::NmrOneD 88124 Specdb::NmrOneD 88125 Specdb::NmrOneD 88126 Specdb::NmrOneD 88127 Specdb::NmrOneD 88128 Specdb::NmrOneD 88129 Specdb::NmrOneD 88130 Specdb::NmrOneD 88131 Specdb::CMs 16714 Specdb::CMs 587230 Specdb::CMs 587231 Specdb::CMs 587232 Specdb::CMs 587233 Specdb::CMs 587234 Specdb::CMs 587235 Specdb::CMs 587236 Specdb::CMs 587237 Specdb::CMs 587238 Specdb::CMs 587239 Specdb::CMs 587240 Specdb::CMs 587241 Specdb::CMs 587242 Specdb::CMs 587243 Specdb::CMs 587244 Specdb::CMs 587245 Specdb::CMs 587246 Specdb::CMs 587247 Specdb::CMs 587248 Specdb::CMs 587249 Specdb::CMs 587250 Specdb::CMs 587251 Specdb::CMs 587252 Specdb::CMs 587253 Colostrum 70 uM Gopal PK, Gill HS: Oligosaccharides and glycoconjugates in bovine milk and colostrum. Br J Nutr. 2000 Nov;84 Suppl 1:S69-74. 11242449 35016013 FDB024000 53477870 168850