1.0 2016-09-30 22:41:08 UTC 2020-05-11 20:48:24 UTC BMDB0001104 BMDB01104 N-Acetyl-b-glucosaminylamine N-Acetyl-b-D-glucosaminylamine N-Acetyl-beta-D-glucosaminylamine N-Acetyl-beta-delta-glucosaminylamine N-Acetyl-beta-glucosaminylamine C8H16N2O5 220.223 220.105921632 N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide N-acetyl-β-D-glucosaminylamine CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 MCGXOCXFFNKASF-FMDGEEDCSA-N belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses Acetamides Carbonyl compounds Hemiaminals Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetamide Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxamide group Carboxylic acid derivative Hemiaminal Hexose monosaccharide Hydrocarbon derivative Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Primary aliphatic amine Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds glucosaminylamine Solid logp -2.52 ALOGPS logs 0.01 ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 12.51 ChemAxon pka_strongest_basic 6.96 ChemAxon iupac N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide ChemAxon average_mass 220.223 ChemAxon mono_mass 220.105921632 ChemAxon smiles CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O ChemAxon formula C8H16N2O5 ChemAxon inchi InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 ChemAxon inchikey MCGXOCXFFNKASF-FMDGEEDCSA-N ChemAxon polar_surface_area 125.04 ChemAxon refractivity 48.68 ChemAxon polarizability 21.58 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::CMs 13960 Specdb::CMs 37927 Specdb::CMs 156738 Specdb::NmrOneD 21222 Specdb::NmrOneD 21223 Specdb::NmrOneD 21224 Specdb::NmrOneD 21225 Specdb::NmrOneD 21226 Specdb::NmrOneD 21227 Specdb::NmrOneD 21228 Specdb::NmrOneD 21229 Specdb::NmrOneD 21230 Specdb::NmrOneD 21231 Specdb::NmrOneD 21232 Specdb::NmrOneD 21233 Specdb::NmrOneD 21234 Specdb::NmrOneD 21235 Specdb::NmrOneD 21236 Specdb::NmrOneD 21237 Specdb::NmrOneD 21238 Specdb::NmrOneD 21239 Specdb::NmrOneD 21240 Specdb::NmrOneD 21241 Specdb::MsMs 28070 Specdb::MsMs 28071 Specdb::MsMs 28072 Specdb::MsMs 34628 Specdb::MsMs 34629 Specdb::MsMs 34630 Specdb::MsMs 2231809 Specdb::MsMs 2234247 Specdb::MsMs 2234713 Specdb::MsMs 2694957 Specdb::MsMs 2694958 Specdb::MsMs 2694959 Specdb::MsMs 2987729 Specdb::MsMs 2987730 Specdb::MsMs 2987731 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022426 C01239 388560 15947 439454 N-ACETYL-BETA-GLUCOSAMINYLAMINE 6006