1.0 2016-09-30 23:24:57 UTC 2020-04-22 15:18:16 UTC BMDB0006699 BMDB06699 Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp a-D-Manp-(1 -> 2)-a-D-manp-(1 -> 2)-a-D-manp-(1 -> 3)-b-D-manp-(1 -> 4)-D-glcnacp Α-D-manp-(1 -> 2)-a-D-manp-(1 -> 2)-a-D-manp-(1 -> 3)-b-D-manp-(1 -> 4)-D-glcnacp N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidate C26H45NO21 707.632 707.248407473 N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidic acid N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidic acid [H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])O)[C@]([H])(O)[C@]([H])(C=O)N=C(C)O InChI=1S/C26H45NO21/c1-7(33)27-8(2-28)13(35)21(9(34)3-29)46-25-20(42)22(16(38)12(6-32)44-25)47-26-23(18(40)15(37)11(5-31)45-26)48-24-19(41)17(39)14(36)10(4-30)43-24/h2,8-26,29-32,34-42H,3-6H2,1H3,(H,27,33)/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22-,23+,24+,25-,26+/m0/s1 POROYQINIQHUGJ-QMPSLUANSA-N Solid logp -2.69 ALOGPS logs -0.54 ALOGPS logp -8.3 ChemAxon pka_strongest_acidic 5.52 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidic acid ChemAxon average_mass 707.632 ChemAxon mono_mass 707.248407473 ChemAxon smiles [H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])O)[C@]([H])(O)[C@]([H])(C=O)N=C(C)O ChemAxon formula C26H45NO21 ChemAxon inchi InChI=1S/C26H45NO21/c1-7(33)27-8(2-28)13(35)21(9(34)3-29)46-25-20(42)22(16(38)12(6-32)44-25)47-26-23(18(40)15(37)11(5-31)45-26)48-24-19(41)17(39)14(36)10(4-30)43-24/h2,8-26,29-32,34-42H,3-6H2,1H3,(H,27,33)/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22-,23+,24+,25-,26+/m0/s1 ChemAxon inchikey POROYQINIQHUGJ-QMPSLUANSA-N ChemAxon polar_surface_area 368.03 ChemAxon refractivity 146.21 ChemAxon polarizability 65.86 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 22 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 1290793 Specdb::MsMs 1290794 Specdb::MsMs 1290795 Specdb::MsMs 1405498 Specdb::MsMs 1405499 Specdb::MsMs 1405500