1.0 2016-09-30 23:24:54 UTC 2020-04-22 15:18:15 UTC BMDB0006696 BMDB06696 Lex-lactose N-[(2S,3S,4R,5R,6R)-2-{[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidate C32H55NO25 853.774 853.306316275 N-[(2S,3S,4R,5R,6R)-2-{[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidic acid lacto-N-fucopentaose- III [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@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@@]3([H])O)[C@]([H])(O[C@@]3([H])O[C@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@]2([H])N=C(C)O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10+,11?,12+,13+,14-,15+,16+,17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31+,32+/m1/s1 WMYQZGAEYLPOSX-XFXITFGHSA-N belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides Acetals Alkyl glycosides Alpha-hydroxyaldehydes Beta-hydroxy aldehydes Carboximidic acids Hydrocarbon derivatives N-acyl-alpha-hexosamines O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Acetal Alcohol Aldehyde Aliphatic heteromonocyclic compound Alkyl glycoside Alpha-hydroxyaldehyde Beta-hydroxy aldehyde Carbonyl group Carboximidic acid Carboximidic acid derivative Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound Oligosaccharide Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp -2.31 ALOGPS logs -0.57 ALOGPS logp -9.1 ChemAxon pka_strongest_acidic 5.47 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac N-[(2S,3S,4R,5R,6R)-2-{[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidic acid ChemAxon average_mass 853.774 ChemAxon mono_mass 853.306316275 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@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@@]3([H])O)[C@]([H])(O[C@@]3([H])O[C@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@]2([H])N=C(C)O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O ChemAxon formula C32H55NO25 ChemAxon inchi InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10+,11?,12+,13+,14-,15+,16+,17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31+,32+/m1/s1 ChemAxon inchikey WMYQZGAEYLPOSX-XFXITFGHSA-N ChemAxon polar_surface_area 426.95 ChemAxon refractivity 177.08 ChemAxon polarizability 78.75 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 26 ChemAxon donor_count 16 ChemAxon physiological_charge 0 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 1255735 Specdb::MsMs 1255736 Specdb::MsMs 1255737 Specdb::MsMs 1370923 Specdb::MsMs 1370924 Specdb::MsMs 1370925