1.0 2010-04-08 22:12:46 UTC 2015-07-20 23:34:36 UTC FDB016990 N-(1-Deoxy-1-fructosyl)histidine Fructose aminoacids are naturally occurring compounds derived from D-fructose and L-aminoacids. They are amadori products resulting from sugar-aminoacid interactions in food products, especially cooked foods [CCD] 1-[[1-Carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-1-deoxyfructose, 9CI Fructose-histidine N-(1-Deoxy-1-fructosyl)histidine C12H19N3O7 317.2952 317.122299977 (2S)-3-(1H-imidazol-4-yl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid (2S)-3-(1H-imidazol-4-yl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid 25020-13-7 OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O InChI=1S/C12H19N3O7/c16-3-8-9(17)10(18)12(21,22-8)4-14-7(11(19)20)1-6-2-13-5-15-6/h2,5,7-10,14,16-18,21H,1,3-4H2,(H,13,15)(H,19,20)/t7-,8+,9+,10-,12?/m0/s1 UCRYORFHYVRBIO-PPNLDZOPSA-N belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Histidine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Amino acids Aralkylamines Azacyclic compounds C-glycosyl compounds Carbonyl compounds Carboxylic acids Dialkylamines Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives L-alpha-amino acids Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Pentoses Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Alcohol Alpha-amino acid Amine Amino acid Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole C-glycosyl compound Carbonyl group Carboxylic acid Glycosyl compound Hemiacetal Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative L-alpha-amino acid Monocarboxylic acid or derivatives Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Polyol Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Tetrahydrofuran logp -2.28 ALOGPS logs -0.90 ALOGPS solubility 3.97e+01 g/l ALOGPS melting_point Mp 130° dec. logp -5.3 ChemAxon pka_strongest_acidic 1.29 ChemAxon pka_strongest_basic 8.46 ChemAxon iupac (2S)-3-(1H-imidazol-4-yl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid ChemAxon average_mass 317.2952 ChemAxon mono_mass 317.122299977 ChemAxon smiles OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O ChemAxon formula C12H19N3O7 ChemAxon inchi InChI=1S/C12H19N3O7/c16-3-8-9(17)10(18)12(21,22-8)4-14-7(11(19)20)1-6-2-13-5-15-6/h2,5,7-10,14,16-18,21H,1,3-4H2,(H,13,15)(H,19,20)/t7-,8+,9+,10-,12?/m0/s1 ChemAxon inchikey UCRYORFHYVRBIO-PPNLDZOPSA-N ChemAxon polar_surface_area 168.16 ChemAxon refractivity 70.37 ChemAxon polarizability 30.05 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13804 Specdb::CMs 45569 Specdb::CMs 172755 Specdb::MsMs 83445 Specdb::MsMs 83446 Specdb::MsMs 83447 Specdb::MsMs 145044 Specdb::MsMs 145045 Specdb::MsMs 145046 Specdb::MsMs 2791607 Specdb::MsMs 2791608 Specdb::MsMs 2791609 Specdb::MsMs 2916797 Specdb::MsMs 2916798 Specdb::MsMs 2916799 Specdb::NmrOneD 23142 Specdb::NmrOneD 23143 Specdb::NmrOneD 23144 Specdb::NmrOneD 23145 Specdb::NmrOneD 23146 Specdb::NmrOneD 23147 Specdb::NmrOneD 23148 Specdb::NmrOneD 23149 Specdb::NmrOneD 23150 Specdb::NmrOneD 23151 Specdb::NmrOneD 23152 Specdb::NmrOneD 23153 Specdb::NmrOneD 23154 Specdb::NmrOneD 23155 Specdb::NmrOneD 23156 Specdb::NmrOneD 23157 Specdb::NmrOneD 23158 Specdb::NmrOneD 23159 Specdb::NmrOneD 23160 Specdb::NmrOneD 23161 HMDB37839 #<Reference:0x000055ce30443640>