1.0 2016-09-30 22:36:31 UTC 2020-04-22 15:05:18 UTC BMDB0000785 BMDB00785 N-Acetyl-7-O-acetylneuraminic acid N-Acetyl-7-O-acetylneuraminate 7-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonate 7-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid 7-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonate 7-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonic acid 7-O-Acetyl-N-acetylneuraminate 7-O-Acetyl-N-acetylneuraminic acid Neu5,7ac2 (2S,4S,5R,6R)-6-[(1R,2R)-1-(Acetyloxy)-2,3-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylate C13H21NO10 351.3065 351.116545897 (2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid (2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid 18529-63-0 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)CO)C(O)=O InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1 DUOKWMWKFGDUDQ-GRRZBWEESA-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 Alpha hydroxy acids and derivatives C-glucuronides C-glycosyl compounds Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hemiacetals Hydrocarbon derivatives Neuraminic acids Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Pyrans Secondary alcohols Secondary carboxylic acid amides Acetamide Alcohol Aliphatic heteromonocyclic compound Alpha-hydroxy acid C-glucuronide C-glycosyl compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxy acid N-acylneuraminic acid Neuraminic acid Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Pyran Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -2.28 ALOGPS logs -0.40 ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 2.97 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 351.3065 ChemAxon mono_mass 351.116545897 ChemAxon smiles CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)CO)C(O)=O ChemAxon formula C13H21NO10 ChemAxon inchi InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/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 DUOKWMWKFGDUDQ-GRRZBWEESA-N ChemAxon polar_surface_area 182.85 ChemAxon refractivity 72.93 ChemAxon polarizability 31.72 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 296227 Specdb::MsMs 296228 Specdb::MsMs 296229 Specdb::MsMs 337474 Specdb::MsMs 337475 Specdb::MsMs 337476 Specdb::MsMs 2375822 Specdb::MsMs 2375823 Specdb::MsMs 2375824 Specdb::MsMs 2559990 Specdb::MsMs 2559991 Specdb::MsMs 2559992 Specdb::CMs 13712 Specdb::CMs 37763 Specdb::CMs 171517 Specdb::CMs 1076076 Specdb::CMs 1076078 Specdb::CMs 1076080 Specdb::CMs 1076082 Specdb::CMs 1076084 Specdb::CMs 1076086 Specdb::CMs 1076088 Specdb::CMs 1076090 Specdb::CMs 1076092 Specdb::CMs 1076094 Specdb::CMs 1076096 Specdb::CMs 1076097 Specdb::CMs 1076099 Specdb::CMs 1076101 Specdb::CMs 1076103 Specdb::CMs 1076105 Specdb::CMs 1076107 Specdb::CMs 1076109 Specdb::CMs 1076110 Specdb::CMs 1076112 Specdb::CMs 1076114 Specdb::CMs 1076116 Specdb::NmrOneD 20782 Specdb::NmrOneD 20783 Specdb::NmrOneD 20784 Specdb::NmrOneD 20785 Specdb::NmrOneD 20786 Specdb::NmrOneD 20787 Specdb::NmrOneD 20788 Specdb::NmrOneD 20789 Specdb::NmrOneD 20790 Specdb::NmrOneD 20791 Specdb::NmrOneD 20792 Specdb::NmrOneD 20793 Specdb::NmrOneD 20794 Specdb::NmrOneD 20795 Specdb::NmrOneD 20796 Specdb::NmrOneD 20797 Specdb::NmrOneD 20798 Specdb::NmrOneD 20799 Specdb::NmrOneD 20800 Specdb::NmrOneD 20801 17216006 12315523 FDB022241 C04016 5751 Diaz, Sandra; Higa, Herman H.; Hayes, Bradley K.; Varki, Ajit. O-Acetylation and de-O-acetylation of sialic acids. 7- and 9-O-acetylation of a2,6-linked sialic acids on endogenous N-linked glycans in rat liver Golgi vesicles. Journal of Biological Chemistry (1989), 264(32), 19416-26.