1.0 2016-09-30 23:24:55 UTC 2020-04-22 15:18:16 UTC BMDB0006698 BMDB06698 Tri-N-acetylchitotriose (g1CNAC)3 N,N',n''-triacetyl chitotriose N,N',n''-triacetylchitintriose N,N',n''-triacetylchitotriose N-Acetylchitotriose Tri(N-acetyl-D-glucosamine) Tris(N-acetylglucosamine) TriGlcNAc Tri-glcnac O-2-acetamido-2-Deoxy-beta-D-glucopyranosyl-(1-4)-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-4)-2-acetamido-2-deoxy-D-glucopyranose N,N',n''- triacetyl chitotriose N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidate C24H41N3O16 627.5928 627.248682279 N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide 38864-21-0 CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1 LRDDKCYRFNJZBX-WHFMPQCRSA-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 Beta-hydroxy aldehydes 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 Aldehyde Aliphatic heteromonocyclic compound Beta-hydroxy aldehyde Carbonyl group Carboxamide group Carboxylic acid derivative 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 melting_point 304 - 306 °C logp -2.43 ALOGPS logs -1.04 ALOGPS logp -8 ChemAxon pka_strongest_acidic 11.34 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide ChemAxon average_mass 627.5928 ChemAxon mono_mass 627.248682279 ChemAxon smiles CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO ChemAxon formula C24H41N3O16 ChemAxon inchi InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1 ChemAxon inchikey LRDDKCYRFNJZBX-WHFMPQCRSA-N ChemAxon polar_surface_area 303.13 ChemAxon refractivity 135.48 ChemAxon polarizability 59.67 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 16 ChemAxon donor_count 11 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 21166 Specdb::CMs 39058 Specdb::CMs 573262 Specdb::CMs 573263 Specdb::CMs 573264 Specdb::CMs 573265 Specdb::CMs 573266 Specdb::CMs 573267 Specdb::CMs 573268 Specdb::CMs 573269 Specdb::CMs 573270 Specdb::CMs 573271 Specdb::CMs 573272 Specdb::CMs 573273 Specdb::CMs 573274 Specdb::CMs 573275 Specdb::CMs 573276 Specdb::CMs 573277 Specdb::CMs 573278 Specdb::CMs 573279 Specdb::CMs 573280 Specdb::CMs 573281 Specdb::CMs 573282 Specdb::CMs 573283 Specdb::CMs 573284 Specdb::MsMs 313117 Specdb::MsMs 313118 Specdb::MsMs 313119 Specdb::MsMs 358543 Specdb::MsMs 358544 Specdb::MsMs 358545 Specdb::MsMs 2291076 Specdb::MsMs 2291077 Specdb::MsMs 2291078 Specdb::MsMs 2644980 Specdb::MsMs 2644981 Specdb::MsMs 2644982 Specdb::NmrOneD 11142 Specdb::NmrOneD 11143 Specdb::NmrOneD 11144 Specdb::NmrOneD 11145 Specdb::NmrOneD 11146 Specdb::NmrOneD 11147 Specdb::NmrOneD 11148 Specdb::NmrOneD 11149 Specdb::NmrOneD 11150 Specdb::NmrOneD 11151 Specdb::NmrOneD 11152 Specdb::NmrOneD 11153 Specdb::NmrOneD 11154 Specdb::NmrOneD 11155 Specdb::NmrOneD 11156 Specdb::NmrOneD 11157 Specdb::NmrOneD 11158 Specdb::NmrOneD 11159 Specdb::NmrOneD 11160 Specdb::NmrOneD 11161 FDB024030 123774 110328 Singh, Suddham; Packwood, John; Samuel, Christopher J.; Critchley, P.; Crout, David H. G. Glycosidase-catalyzed oligosaccharide synthesis: preparation of N-acetylchito-oligosaccharides using the b-N-acetylhexosaminidase of Aspergillus oryzae. Carbohydrate Research (1995), 279 293-305.