1.0 2016-09-30 23:21:02 UTC 2020-04-22 15:17:07 UTC BMDB0006268 BMDB06268 N-Acetylneuraminate 9-phosphate N-Acetylneuraminic acid 9-phosphoric acid (4R,5S,6S)-6-[(2R)-1,2-Dihydroxy-3-(phosphonooxy)propyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylate C11H20NO12P 389.25 389.072312086 (4R,5S,6S)-6-[(2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid (4R,5S,6S)-6-[(2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid [H][C@@](O)(COP(O)(O)=O)C([H])(O)[C@@]1([H])OC(O)(C[C@@]([H])(O)[C@]1([H])N=C(C)O)C(O)=O InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6-,7+,8?,9+,11?/m1/s1 SQMNIXJSBCSNCI-VMJABCRBSA-N Solid logp -2.39 ALOGPS logs -1.21 ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 1.34 ChemAxon pka_strongest_basic 2.19 ChemAxon iupac (4R,5S,6S)-6-[(2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid ChemAxon average_mass 389.25 ChemAxon mono_mass 389.072312086 ChemAxon smiles [H][C@@](O)(COP(O)(O)=O)C([H])(O)[C@@]1([H])OC(O)(C[C@@]([H])(O)[C@]1([H])N=C(C)O)C(O)=O ChemAxon formula C11H20NO12P ChemAxon inchi InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6-,7+,8?,9+,11?/m1/s1 ChemAxon inchikey SQMNIXJSBCSNCI-VMJABCRBSA-N ChemAxon polar_surface_area 226.8 ChemAxon refractivity 75.18 ChemAxon polarizability 32.77 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1251208 Specdb::MsMs 1251209 Specdb::MsMs 1251210 Specdb::MsMs 1366495 Specdb::MsMs 1366496 Specdb::MsMs 1366497