1.0 2016-09-30 23:23:47 UTC 2020-04-22 15:17:59 UTC BMDB0006589 BMDB06589 Sialyllacto-N-tetraose a (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-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 C37H62N2O29 998.888 998.343823984 (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-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-carboxylic acid (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-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-carboxylic acid [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]3([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]([H])([C@]([H])(O)CO)[C@]([H])(O)[C@@]([H])(O)C=O)[C@]3([H])O)[C@]2([H])N=C(C)O)[C@]1([H])O)C(O)=O InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-25(56)18(9-45)63-35(27(32)58)65-29-20(39-11(2)47)33(61-16(7-43)23(29)54)66-31-24(55)17(8-44)62-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30?,31+,32-,33-,34-,35-,37-/m0/s1 QUOQJNYANJQSDA-YCJBQFHJSA-N Solid logp -2.96 ALOGPS logs -0.76 ALOGPS logp -10 ChemAxon pka_strongest_acidic 2.89 ChemAxon pka_strongest_basic 1.97 ChemAxon iupac (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-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-carboxylic acid ChemAxon average_mass 998.888 ChemAxon mono_mass 998.343823984 ChemAxon smiles [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]3([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]([H])([C@]([H])(O)CO)[C@]([H])(O)[C@@]([H])(O)C=O)[C@]3([H])O)[C@]2([H])N=C(C)O)[C@]1([H])O)C(O)=O ChemAxon formula C37H62N2O29 ChemAxon inchi InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-25(56)18(9-45)63-35(27(32)58)65-29-20(39-11(2)47)33(61-16(7-43)23(29)54)66-31-24(55)17(8-44)62-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30?,31+,32-,33-,34-,35-,37-/m0/s1 ChemAxon inchikey QUOQJNYANJQSDA-YCJBQFHJSA-N ChemAxon polar_surface_area 517.07 ChemAxon refractivity 207 ChemAxon polarizability 94.03 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 31 ChemAxon donor_count 19 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1327015 Specdb::MsMs 1327016 Specdb::MsMs 1327017 Specdb::MsMs 1441354 Specdb::MsMs 1441355 Specdb::MsMs 1441356 Yamashita, Katsuko; Tachibana, Yoko; Kobata, Akira. Oligosaccharides of human milk: structures of three lacto-N-hexaose derivatives with H-haptenic structure. Archives of Biochemistry and Biophysics (1977), 182(2), 546-55.