1.0 2016-09-30 23:09:01 UTC 2020-05-11 20:45:41 UTC BMDB0004270 BMDB04270 D-Glucosaminide 4,5-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxa N-2-yl]Oxy-6-(hydroxymethyl)oxane-2,4-diol C18H35N3O13 501.4828 501.216988221 (2R,3R,4R,5S,6R)-3-amino-5-{[(3R,4R,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,4-diol D-glucosaminide 78341-33-0 N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OC2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H]1O InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15?,16-,17+,18?/m1/s1 RQFQJYYMBWVMQG-KAPKVSAKSA-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 1,2-aminoalcohols Acetals Aminoglycosides Hemiacetals Hydrocarbon derivatives Monoalkylamines O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols 1,2-aminoalcohol Acetal Alcohol Aliphatic heteromonocyclic compound Amine Amino saccharide Aminoglycoside core Glycosyl compound Hemiacetal Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Primary aliphatic amine Primary amine Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp -3.03 ALOGPS logs -0.34 ALOGPS logp -6.8 ChemAxon pka_strongest_acidic 11.71 ChemAxon pka_strongest_basic 8.87 ChemAxon iupac (2R,3R,4R,5S,6R)-3-amino-5-{[(3R,4R,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,4-diol ChemAxon average_mass 501.4828 ChemAxon mono_mass 501.216988221 ChemAxon smiles N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OC2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H]1O ChemAxon formula C18H35N3O13 ChemAxon inchi InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15?,16-,17+,18?/m1/s1 ChemAxon inchikey RQFQJYYMBWVMQG-KAPKVSAKSA-N ChemAxon polar_surface_area 286.05 ChemAxon refractivity 105.72 ChemAxon polarizability 48.42 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 3 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 15382 Specdb::CMs 38748 Specdb::CMs 167889 Specdb::CMs 167891 Specdb::CMs 167894 Specdb::CMs 167896 Specdb::CMs 167898 Specdb::CMs 167900 Specdb::CMs 167902 Specdb::CMs 167904 Specdb::CMs 167906 Specdb::CMs 167909 Specdb::CMs 167910 Specdb::CMs 167913 Specdb::CMs 167915 Specdb::CMs 167918 Specdb::CMs 167920 Specdb::CMs 167922 Specdb::CMs 280632 Specdb::MsMs 300103 Specdb::MsMs 300104 Specdb::MsMs 300105 Specdb::MsMs 342289 Specdb::MsMs 342290 Specdb::MsMs 342291 Specdb::MsMs 2740279 Specdb::MsMs 2740280 Specdb::MsMs 2740281 Specdb::MsMs 2939190 Specdb::MsMs 2939191 Specdb::MsMs 2939192 Specdb::NmrOneD 48042 Specdb::NmrOneD 48043 Specdb::NmrOneD 48044 Specdb::NmrOneD 48045 Specdb::NmrOneD 48046 Specdb::NmrOneD 48047 Specdb::NmrOneD 48048 Specdb::NmrOneD 48049 Specdb::NmrOneD 48050 Specdb::NmrOneD 48051 Specdb::NmrOneD 48052 Specdb::NmrOneD 48053 Specdb::NmrOneD 48054 Specdb::NmrOneD 48055 Specdb::NmrOneD 48056 Specdb::NmrOneD 48057 Specdb::NmrOneD 48058 Specdb::NmrOneD 48059 Specdb::NmrOneD 48060 Specdb::NmrOneD 48061 Platelet 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 FDB023358 389715 440883 C06023 35373 CPD-7177 7043 Pistia-Brueggeman, Gabriela; Hollingsworth, Rawle I. The use of the o-nitrophenyl group as a protecting/activating group for 2-acetamido-2-deoxyglucose. Carbohydrate Research (2003), 338(5), 455-458.