1.0 2011-09-21 00:10:53 UTC 2015-07-21 06:57:05 UTC FDB022250 N-Acetyl-4-O-acetylneuraminic acid N-Acetyl-4-O-acetylneuraminic acid is a component of glycoprotein- and glycolipid-bound sialic acids present in the human erythrocyte membrane (RBC). (PMID: 12527384) [HMDB] 4-acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonate 4-acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonic acid 4-acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulosonate 4-acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulosonic acid 4-O-Acetyl-N-acetylneuraminate 4-O-Acetyl-N-acetylneuraminic acid N-Acetyl-4-O-acetylneuraminate N-Acetyl-4-O-acetylneuraminic acid N,4-O-Diacetylneuraminate N,4-O-Diacetylneuraminic acid Neu4,5Ac2 C13H21NO10 351.3065 351.116545897 (2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid 16655-75-7 CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7?,8-,9+,10?,11+,13-/m0/s1 LVBIMVQYUKOENY-FODKYPIKSA-N belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Acylaminosugars Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds 1,2-diols Acetamides Alkyl sulfates Carbonyl compounds Hemiacetals Hexoses Hydrocarbon derivatives Monosaccharide sulfates N-acyl-alpha-hexosamines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Secondary alcohols Secondary carboxylic acid amides Sulfuric acid monoesters 1,2-diol Acetamide Acylaminosugar Alcohol Aliphatic heteromonocyclic compound Alkyl sulfate Carbonyl group Carboxamide group Carboxylic acid derivative Hemiacetal Hexose monosaccharide Hydrocarbon derivative Monosaccharide Monosaccharide sulfate N-acyl-alpha-hexosamine Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Secondary alcohol Secondary carboxylic acid amide Sulfate-ester Sulfuric acid ester Sulfuric acid monoester amino monosaccharide glucosamine sulfate Solid logp -2.26 ALOGPS logs -0.42 ALOGPS solubility 1.35e+02 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 2.97 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid ChemAxon average_mass 351.3065 ChemAxon mono_mass 351.116545897 ChemAxon smiles CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O ChemAxon formula C13H21NO10 ChemAxon inchi InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7?,8-,9+,10?,11+,13-/m0/s1 ChemAxon inchikey LVBIMVQYUKOENY-FODKYPIKSA-N ChemAxon polar_surface_area 182.85 ChemAxon refractivity 72.93 ChemAxon polarizability 31.77 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 287059 Specdb::MsMs 287060 Specdb::MsMs 287061 Specdb::MsMs 325816 Specdb::MsMs 325817 Specdb::MsMs 325818 Specdb::MsMs 2308551 Specdb::MsMs 2308552 Specdb::MsMs 2308553 Specdb::MsMs 2653967 Specdb::MsMs 2653968 Specdb::MsMs 2653969 Specdb::CMs 9541 Specdb::CMs 37771 Specdb::CMs 165591 Specdb::CMs 1076665 Specdb::CMs 1076667 Specdb::CMs 1076669 Specdb::CMs 1076671 Specdb::CMs 1076672 Specdb::CMs 1076674 Specdb::CMs 1076676 Specdb::CMs 1076678 Specdb::CMs 1076680 Specdb::CMs 1076682 Specdb::CMs 1076684 Specdb::CMs 1076686 Specdb::CMs 1076688 Specdb::CMs 1076690 Specdb::CMs 1076692 Specdb::CMs 1076694 Specdb::CMs 1076696 Specdb::CMs 1076697 Specdb::CMs 1076699 Specdb::CMs 1076701 Specdb::CMs 1076703 Specdb::CMs 1076705 Specdb::NmrOneD 7662 Specdb::NmrOneD 7663 Specdb::NmrOneD 7664 Specdb::NmrOneD 7665 Specdb::NmrOneD 7666 Specdb::NmrOneD 7667 Specdb::NmrOneD 7668 Specdb::NmrOneD 7669 Specdb::NmrOneD 7670 Specdb::NmrOneD 7671 Specdb::NmrOneD 7672 Specdb::NmrOneD 7673 Specdb::NmrOneD 7674 Specdb::NmrOneD 7675 Specdb::NmrOneD 7676 Specdb::NmrOneD 7677 Specdb::NmrOneD 7678 Specdb::NmrOneD 7679 Specdb::NmrOneD 7680 Specdb::NmrOneD 7681 HMDB00796 32844 #<Reference:0x000055ce325e3160> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823