1.0 2010-04-08 22:13:32 UTC 2019-11-26 03:15:48 UTC FDB018165 Distichonic acid B From Hordeum vulgare (barley). Distichonic acid B is found in barley and cereals and cereal products. Distichonic acid B C10H18N2O8 294.2585 294.106315562 4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid 4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid 84495-21-6 OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O InChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20) MQDGZZFOZKWSKP-UHFFFAOYSA-N belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Gamma amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds 1,3-aminoalcohols Alpha amino acids Alpha hydroxy acids and derivatives Amino acids Amino fatty acids Carbonyl compounds Carboxylic acids Dialkylamines Hemiaminals Hydrocarbon derivatives Hydroxy fatty acids Monosaccharides Organic oxides Organopnictogen compounds Secondary alcohols Tricarboxylic acids and derivatives 1,3-aminoalcohol Alcohol Aliphatic acyclic compound Alkanolamine Alpha-amino acid Alpha-amino acid or derivatives Alpha-hydroxy acid Amine Amino acid Amino fatty acid Carbonyl group Carboxylic acid Fatty acyl Gamma amino acid or derivatives Hemiaminal Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary alcohol Secondary aliphatic amine Secondary amine Tricarboxylic acid or derivatives logp -2.60 ALOGPS logs -1.40 ALOGPS solubility 1.18e+01 g/l ALOGPS melting_point Mp 124-128° logp -7.5 ChemAxon pka_strongest_acidic 1.08 ChemAxon pka_strongest_basic 9.92 ChemAxon iupac 4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid ChemAxon average_mass 294.2585 ChemAxon mono_mass 294.106315562 ChemAxon smiles OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O ChemAxon formula C10H18N2O8 ChemAxon inchi InChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20) ChemAxon inchikey MQDGZZFOZKWSKP-UHFFFAOYSA-N ChemAxon polar_surface_area 176.42 ChemAxon refractivity 61.8 ChemAxon polarizability 27.51 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24151 Specdb::CMs 46034 Specdb::CMs 158613 Specdb::MsMs 44190 Specdb::MsMs 44191 Specdb::MsMs 44192 Specdb::MsMs 114189 Specdb::MsMs 114190 Specdb::MsMs 114191 Specdb::MsMs 2680734 Specdb::MsMs 2680735 Specdb::MsMs 2680736 Specdb::MsMs 3025581 Specdb::MsMs 3025582 Specdb::MsMs 3025583 Specdb::NmrOneD 29062 Specdb::NmrOneD 29063 Specdb::NmrOneD 29064 Specdb::NmrOneD 29065 Specdb::NmrOneD 29066 Specdb::NmrOneD 29067 Specdb::NmrOneD 29068 Specdb::NmrOneD 29069 Specdb::NmrOneD 29070 Specdb::NmrOneD 29071 Specdb::NmrOneD 29072 Specdb::NmrOneD 29073 Specdb::NmrOneD 29074 Specdb::NmrOneD 29075 Specdb::NmrOneD 29076 Specdb::NmrOneD 29077 Specdb::NmrOneD 29078 Specdb::NmrOneD 29079 Specdb::NmrOneD 29080 Specdb::NmrOneD 29081 HMDB38753 #<Reference:0x000055ce32ab50a8> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic