1.0 2016-09-30 23:23:55 UTC 2020-04-22 15:18:01 UTC BMDB0006595 BMDB06595 Alpha-Trisaccharide a-Trisaccharide Α-trisaccharide 3-O-(2-acetamido-2-Deoxy-alpha-D-galactopyranosyl)-2-O-(alpha-L-fucopyranosyl)-D-galactose 3-O-(2-acetamido-2-Deoxy-alpha-delta-galactopyranosyl)-2-O-(alpha-L-fucopyranosyl)-delta-galactose O-2-(acetylamino)-2-Deoxy-alpha-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]- D-galactose O-2-(acetylamino)-2-Deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]- D-galactose O-[2-acetamido-2-Deoxy-alpha-D-galactosyl-(1->3)]-O-alpha-L-fucopyranosyl-(1->2)- galactose (7ci) O-[2-acetamido-2-Deoxy-alpha-delta-galactosyl-(1->3)]-O-alpha-L-fucopyranosyl-(1->2)- galactose (7ci) a-Trisaccharide hapten N-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]ethanimidate C20H37NO14 515.5061 515.221404897 N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]acetamide N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]acetamide 49777-13-1 C[C@@H]1O[C@@H](OC[C@@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1 PWFTYELYTFERRB-VPTTUCOCSA-N belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acyl-alpha-hexosamines Acetals Acetamides Alkyl glycosides Carbonyl compounds Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Carbonyl group Carboxamide group Carboxylic acid derivative Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound 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 -2.87 ALOGPS logs -0.60 ALOGPS logp -5.6 ChemAxon pka_strongest_acidic 11.81 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]acetamide ChemAxon average_mass 515.5061 ChemAxon mono_mass 515.221404897 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon formula C20H37NO14 ChemAxon inchi InChI=1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1 ChemAxon inchikey PWFTYELYTFERRB-VPTTUCOCSA-N ChemAxon polar_surface_area 248.09 ChemAxon refractivity 111.46 ChemAxon polarizability 49.19 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 14 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 12495 Specdb::CMs 39051 Specdb::NmrOneD 81332 Specdb::NmrOneD 81333 Specdb::NmrOneD 81334 Specdb::NmrOneD 81335 Specdb::NmrOneD 81336 Specdb::NmrOneD 81337 Specdb::NmrOneD 81338 Specdb::NmrOneD 81339 Specdb::NmrOneD 81340 Specdb::NmrOneD 81341 Specdb::NmrOneD 81342 Specdb::NmrOneD 81343 Specdb::NmrOneD 81344 Specdb::NmrOneD 81345 Specdb::NmrOneD 81346 Specdb::NmrOneD 81347 Specdb::NmrOneD 81348 Specdb::NmrOneD 81349 Specdb::NmrOneD 81350 Specdb::NmrOneD 81351 Specdb::MsMs 293509 Specdb::MsMs 293510 Specdb::MsMs 293511 Specdb::MsMs 333988 Specdb::MsMs 333989 Specdb::MsMs 333990 Specdb::MsMs 2766986 Specdb::MsMs 2766987 Specdb::MsMs 2766988 Specdb::MsMs 2912342 Specdb::MsMs 2912343 Specdb::MsMs 2912344 FDB023992 30776580 53477862 Trisaccharides