1.0 2016-09-30 22:31:29 UTC 2020-05-11 20:52:45 UTC BMDB0000489 BMDB00489 Aspartylglycosamine 1-beta-Aspartyl-N-acetyl-D-glucosaminylamine 2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine 2-Acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine 2-Acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine AADG beta-N-Acetylglucosaminyl-L-asparagine N-Acetylglucosaminylasparagine N4-(Acetyl-beta-D-glucosaminyl)asparagine N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine 1-b-Aspartyl-N-acetyl-D-glucosaminylamine 1-Β-aspartyl-N-acetyl-D-glucosaminylamine 2-Acetamido-1-(b-L-aspartamido)-1,2-dideoxy-b-D-glucose 2-Acetamido-1-(β-L-aspartamido)-1,2-dideoxy-β-D-glucose 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-b-D-glucopyranosylamine 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-β-D-glucopyranosylamine 2-Acetamido-N-L-b-aspartyl-2-deoxy-b-D-glucopyranosylamine 2-Acetamido-N-L-β-aspartyl-2-deoxy-β-D-glucopyranosylamine 2-Acetamido-N(1)-L-b-aspartyl-2-deoxy-b-D-glucopyranosylamine 2-Acetamido-N(1)-L-β-aspartyl-2-deoxy-β-D-glucopyranosylamine b-N-Acetylglucosaminyl-L-asparagine Β-N-acetylglucosaminyl-L-asparagine N4-(Acetyl-b-D-glucosaminyl)asparagine N4-(Acetyl-β-D-glucosaminyl)asparagine N4-(b-N-Acetyl-D-glucosaminyl)-L-asparagine N4-(Β-N-acetyl-D-glucosaminyl)-L-asparagine (N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine 2-Acetamido-1-b-(L-aspartamido)-1,2-dideoxy-D-glucose 2-Acetamido-1-beta-(L-aspartamido)-1,2-dideoxy-D-glucose 2-Acetamido-1-beta-(L-aspartamido)-1,2-dideoxy-delta-glucose 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine Acetylglucosaminylasparagine Asparaginylglucosamine Aspartylglucosamine Aspartylglucosylamine b-D-GlcNAc-1->n-asn beta-D-GlcNAc-1->n-asn beta-delta-GlcNAc-1->n-asn H-Asn(glcnac-b-D)-OH H-Asn(glcnac-beta-D)-OH N(4)-(Acetyl-beta-D-glucosaminyl)asparagine N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-asparagine N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-asparagine N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine N(4)-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine N(4)-(2-Acetamido-2-deoxyglucopyranosyl)asparagine N-ADGP-asn N(4)-(b-N-Acetyl-D-glucosaminyl)-L-asparagine N(4)-(Β-N-acetyl-D-glucosaminyl)-L-asparagine Aspartylglycosamine C12H21N3O8 335.3104 335.132864663 (2S)-2-amino-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}propanoic acid acetylglucosaminylasparagine 2776-93-4 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1 YTTRPBWEMMPYSW-HRRFRDKFSA-N belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosylamines Amino acids Carbonyl compounds Carboximidic acids Carboxylic acids Heterocyclic fatty acids Hexoses Hydrocarbon derivatives Hydroxy fatty acids L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Alcohol Aliphatic heteromonocyclic compound Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Heterocyclic fatty acid Hexose monosaccharide Hydrocarbon derivative Hydroxy fatty acid L-alpha-amino acid Monocarboxylic acid or derivatives Monosaccharide N-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Secondary alcohol Aliphatic heteromonocyclic compounds N(4)-glycosyl-L-asparagine glucosaminylamine Solid logp -3.12 ALOGPS logs -0.93 ALOGPS logp -6.8 ChemAxon pka_strongest_acidic 1.58 ChemAxon pka_strongest_basic 8.43 ChemAxon iupac (2S)-2-amino-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}propanoic acid ChemAxon average_mass 335.3104 ChemAxon mono_mass 335.132864663 ChemAxon smiles CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O ChemAxon formula C12H21N3O8 ChemAxon inchi InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1 ChemAxon inchikey YTTRPBWEMMPYSW-HRRFRDKFSA-N ChemAxon polar_surface_area 191.44 ChemAxon refractivity 72.02 ChemAxon polarizability 31.8 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 7 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 74187 Specdb::MsMs 74188 Specdb::MsMs 74189 Specdb::MsMs 133497 Specdb::MsMs 133498 Specdb::MsMs 133499 Specdb::MsMs 2391523 Specdb::MsMs 2391524 Specdb::MsMs 2391525 Specdb::MsMs 2570612 Specdb::MsMs 2570613 Specdb::MsMs 2570614 Specdb::CMs 16122 Specdb::CMs 37564 Specdb::CMs 150094 Specdb::CMs 1063398 Specdb::CMs 1063400 Specdb::CMs 1063402 Specdb::CMs 1063404 Specdb::CMs 1063406 Specdb::CMs 1063408 Specdb::CMs 1063410 Specdb::CMs 1063412 Specdb::CMs 1063414 Specdb::CMs 1063416 Specdb::CMs 1063418 Specdb::CMs 1063420 Specdb::CMs 1063422 Specdb::CMs 1063424 Specdb::CMs 1063425 Specdb::CMs 1063427 Specdb::CMs 1063429 Specdb::CMs 1063431 Specdb::CMs 1063433 Specdb::CMs 1063435 Specdb::CMs 1063437 Specdb::CMs 1063439 Specdb::NmrOneD 6882 Specdb::NmrOneD 6883 Specdb::NmrOneD 6884 Specdb::NmrOneD 6885 Specdb::NmrOneD 6886 Specdb::NmrOneD 6887 Specdb::NmrOneD 6888 Specdb::NmrOneD 6889 Specdb::NmrOneD 6890 Specdb::NmrOneD 6891 Specdb::NmrOneD 6892 Specdb::NmrOneD 6893 Specdb::NmrOneD 6894 Specdb::NmrOneD 6895 Specdb::NmrOneD 6896 Specdb::NmrOneD 6897 Specdb::NmrOneD 6898 Specdb::NmrOneD 6899 Specdb::NmrOneD 6900 Specdb::NmrOneD 6901 Placenta 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 Spleen 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 FDB022071 110370 123826 C04540 17261 5476 Yamamoto, Akira; Miyashita, Chieko; Tsukamoto, Hisao. Amino sugars. II. Preparation of 2-acetamido-1-N-[L-a(and b)-aspartyl]-2-deoxy-b-D-glucosylamine and 2-acetamido-2-deoxy-N-(L-g-glutamyl)-b-D-glucosylamine. Chemical & Pharmaceutical Bulletin (1965), 13(9), 1041-6.