1.0 2016-09-30 22:37:32 UTC 2020-04-22 15:05:37 UTC BMDB0000853 BMDB00853 N-Acetyl-b-D-galactosamine 2-Acetamido-2-deoxy-beta-D-galactopyranoside beta-GalNAc BGalNAc 2-Acetamido-2-deoxy-b-D-galactopyranoside 2-Acetamido-2-deoxy-β-D-galactopyranoside b-GalNAc Β-galnac 2-Deoxy-2-acetamido-b-D-galactopyranose 2-Deoxy-2-acetamido-beta-D-galactopyranose 2-Deoxy-2-acetamido-beta-delta-galactopyranose b-D-2-Acetamido-2-deoxy-galactopyranose b-N-Acetyl-D-galactosamine b-N-Acetylgalactosamine beta-D-2-Acetamido-2-deoxy-galactopyranose beta-delta-2-Acetamido-2-deoxy-galactopyranose beta-N-Acetyl-D-galactosamine beta-N-Acetyl-delta-galactosamine beta-N-Acetylgalactosamine 2 Acetamido 2 D galactopyranose 2-Acetamido-2-deoxy-D-galactose 2 Acetamido 2 deoxy D galactose 2-Acetamido-2-D-galactopyranose Acetylgalactosamine 2 Acetamido 2 deoxygalactose N-Acetyl-D-galactosamine 2-Acetamido-2-deoxygalactose N Acetyl D galactosamine N-Acetyl-β-D-galactosamine N-Acetyl-b-D-galactosamine C8H15NO6 221.2078 221.089937217 N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide N-acetyl-β-D-galactosamine 14131-60-3 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 OVRNDRQMDRJTHS-JAJWTYFOSA-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 Carboximidic acids Hemiacetals Hexoses Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Alcohol Aliphatic heteromonocyclic compound Carboximidic acid Carboximidic acid derivative Hemiacetal Hexose monosaccharide Hydrocarbon derivative Monosaccharide N-acyl-alpha-hexosamine Organic 1,3-dipolar compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Aliphatic heteromonocyclic compounds N-acetyl-D-galactosamine Solid logp -2.60 ALOGPS logs 0.06 ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 11.6 ChemAxon pka_strongest_basic -0.78 ChemAxon iupac N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide ChemAxon average_mass 221.2078 ChemAxon mono_mass 221.089937217 ChemAxon smiles CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O ChemAxon formula C8H15NO6 ChemAxon inchi InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 ChemAxon inchikey OVRNDRQMDRJTHS-JAJWTYFOSA-N ChemAxon polar_surface_area 119.25 ChemAxon refractivity 47.02 ChemAxon polarizability 21.04 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 23027 Specdb::MsMs 23028 Specdb::MsMs 23029 Specdb::MsMs 29825 Specdb::MsMs 29826 Specdb::MsMs 29827 Specdb::MsMs 3043759 Specdb::MsMs 3043760 Specdb::MsMs 3043761 Specdb::MsMs 3100048 Specdb::MsMs 3100049 Specdb::MsMs 3100050 Specdb::NmrOneD 7802 Specdb::NmrOneD 7803 Specdb::NmrOneD 7804 Specdb::NmrOneD 7805 Specdb::NmrOneD 7806 Specdb::NmrOneD 7807 Specdb::NmrOneD 7808 Specdb::NmrOneD 7809 Specdb::NmrOneD 7810 Specdb::NmrOneD 7811 Specdb::NmrOneD 7812 Specdb::NmrOneD 7813 Specdb::NmrOneD 7814 Specdb::NmrOneD 7815 Specdb::NmrOneD 7816 Specdb::NmrOneD 7817 Specdb::NmrOneD 7818 Specdb::NmrOneD 7819 Specdb::NmrOneD 7820 Specdb::NmrOneD 7821 Specdb::CMs 13451 Specdb::CMs 37804 Specdb::CMs 145838 Specdb::CMs 1080134 Specdb::CMs 1080135 Specdb::CMs 1080137 Specdb::CMs 1080139 Specdb::CMs 1080141 Specdb::CMs 1080143 Specdb::CMs 1080145 Specdb::CMs 1080147 Specdb::CMs 1080148 Specdb::CMs 1080150 Specdb::CMs 1080152 Specdb::CMs 1080154 Specdb::CMs 1080156 Specdb::CMs 1080158 Specdb::CMs 1080160 Specdb::CMs 1080162 Specdb::CMs 1080164 Specdb::CMs 1080166 Specdb::CMs 1080168 Specdb::CMs 1080170 Specdb::CMs 1080172 Specdb::CMs 1080173 FDB031024 389452 C05021 440552 28497 CPD-12557 5816 Chaplin, David; Crout, David H. G.; Bornemann, Stephen; Hutchinson, David W.; Khan, Riaz. Conversion of 2-acetamido-2-deoxy-b-D-glucopyranose (N-acetylglucosamine) into 2-acetamido-2-deoxy-b-D-galactopyranose (N-acetylgalactosamine using a biotransformation to generate a selectively deprotected substrate for SN2 inversion. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) (1992), (2), 235-7.