1.0 2016-09-30 23:25:03 UTC 2020-04-22 15:18:18 UTC BMDB0006706 BMDB06706 Lacto-N-fucopentaose V N-[(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidate C32H55NO25 853.774 853.306316275 N-[(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid lacto-N-fucopentaose V [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@@]3([H])O[C@]([H])(CO)[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@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@]1([H])O)[C@@]([H])(O)C=O InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)55-25(10(40)3-34)26(11(41)4-35)56-32-24(50)28(19(45)14(7-38)54-32)58-29-15(33-9(2)39)27(18(44)13(6-37)52-29)57-31-23(49)21(47)17(43)12(5-36)53-31/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-/m0/s1 TVVLIFCVJJSLBL-ALBZBJDESA-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 Acetamides Alkyl glycosides Alpha-hydroxyaldehydes Hydrocarbon derivatives N-acyl-alpha-hexosamines O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aldehyde Aliphatic heteromonocyclic compound Alkyl glycoside Alpha-hydroxyaldehyde Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -2.37 ALOGPS logs -0.59 ALOGPS logp -9.1 ChemAxon pka_strongest_acidic 5.48 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac N-[(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[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@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@]1([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)55-25(10(40)3-34)26(11(41)4-35)56-32-24(50)28(19(45)14(7-38)54-32)58-29-15(33-9(2)39)27(18(44)13(6-37)52-29)57-31-23(49)21(47)17(43)12(5-36)53-31/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-/m0/s1 ChemAxon inchikey TVVLIFCVJJSLBL-ALBZBJDESA-N ChemAxon polar_surface_area 426.95 ChemAxon refractivity 177.08 ChemAxon polarizability 80.76 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 1305718 Specdb::MsMs 1305719 Specdb::MsMs 1305720 Specdb::MsMs 1420240 Specdb::MsMs 1420241 Specdb::MsMs 1420242 Koizumi, Satoshi; Sasaki, Katsutoshi; Endo, Tetsuo; Tabata, Kazuhiko; Ozaki, Akio. Processes for producing sugar nucleotides and complex carbohydrates. PCT Int. Appl. (1998), 119 pp.