1.0 2016-09-30 22:50:41 UTC 2020-04-22 15:09:38 UTC BMDB0002067 BMDB02067 O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose N-[(2S,3R,4S,5R)-4,5-Dihydroxy-6-{[(2R,3R,4R,5R,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]ethanimidate C28H48N2O21 748.685 748.274956574 N-[(2S,3R,4S,5R)-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]ethanimidic acid N-[(2S,3R,4S,5R)-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]ethanimidic acid [H][C@@](O)(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])N=C(C)O)[C@]([H])(O)[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@@]([H])(C=O)N=C(C)O InChI=1S/C28H48N2O21/c1-8(35)29-10(3-31)24(50-27-22(44)20(42)17(39)12(4-32)47-27)16(38)11(37)7-46-26-15(30-9(2)36)19(41)25(14(6-34)49-26)51-28-23(45)21(43)18(40)13(5-33)48-28/h3,10-28,32-34,37-45H,4-7H2,1-2H3,(H,29,35)(H,30,36)/t10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,27+,28+/m1/s1 HKHAQIZMVCMZAO-CAJUPBBASA-N Solid logp -2.48 ALOGPS logs -0.89 ALOGPS logp -7.8 ChemAxon pka_strongest_acidic 5.19 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac N-[(2S,3R,4S,5R)-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]ethanimidic acid ChemAxon average_mass 748.685 ChemAxon mono_mass 748.274956574 ChemAxon smiles [H][C@@](O)(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])N=C(C)O)[C@]([H])(O)[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@@]([H])(C=O)N=C(C)O ChemAxon formula C28H48N2O21 ChemAxon inchi InChI=1S/C28H48N2O21/c1-8(35)29-10(3-31)24(50-27-22(44)20(42)17(39)12(4-32)47-27)16(38)11(37)7-46-26-15(30-9(2)36)19(41)25(14(6-34)49-26)51-28-23(45)21(43)18(40)13(5-33)48-28/h3,10-28,32-34,37-45H,4-7H2,1-2H3,(H,29,35)(H,30,36)/t10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,27+,28+/m1/s1 ChemAxon inchikey HKHAQIZMVCMZAO-CAJUPBBASA-N ChemAxon polar_surface_area 380.39 ChemAxon refractivity 157.83 ChemAxon polarizability 70.45 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 23 ChemAxon donor_count 14 ChemAxon physiological_charge 0 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 1226407 Specdb::MsMs 1226408 Specdb::MsMs 1226409 Specdb::MsMs 1342003 Specdb::MsMs 1342004 Specdb::MsMs 1342005 Maaheimo, Hannu; Penttilae, Leena; Renkonen, Ossi. Enzyme-aided construction of medium-sized alditols of complete O-linked saccharides Galb1-4GlcNAcb1-6Galb1-4GlcNAcb1-6(Galb1-3)GalNAc-ol resists the action of endo-b-galactosidase from Bacteroides fragilis. The constructed hexasaccharide alditol. FEBS Letters (1994), 349(1), 55-9.