1.0 2010-04-08 22:13:32 UTC 2019-11-26 03:15:47 UTC FDB018164 Distichonic acid A Production by Hordeum vulgare (barley). Distichonic acid A is found in barley and cereals and cereal products. 2'-distichonic Acid A 2'-epi-Distichonic acid A N-(3-Carboxy-3-hydroxypropyl)-4-[(carboxymethyl)amino]-L-allothreonine C10H18N2O8 294.2585 294.106315562 2-[(3-carboxy-3-hydroxypropyl)amino]-4-[(carboxymethyl)amino]-3-hydroxybutanoic acid 2-[(3-carboxy-3-hydroxypropyl)amino]-4-[(carboxymethyl)amino]-3-hydroxybutanoic acid 84495-20-5 OC(CNCC(O)=O)C(NCCC(O)C(O)=O)C(O)=O InChI=1S/C10H18N2O8/c13-5(9(17)18)1-2-12-8(10(19)20)6(14)3-11-4-7(15)16/h5-6,8,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20) SEATYFZPTMHEIW-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 1,2-aminoalcohols 1,3-aminoalcohols Alpha amino acids Alpha hydroxy acids and derivatives Amino acids Amino fatty acids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dialkylamines Hydrocarbon derivatives Hydroxy fatty acids Monosaccharides Organic oxides Organopnictogen compounds Secondary alcohols Tricarboxylic acids and derivatives 1,2-aminoalcohol 1,3-aminoalcohol Alcohol Aliphatic acyclic compound Alpha-amino acid Alpha-amino acid or derivatives Alpha-hydroxy acid Amine Amino acid Amino fatty acid Beta-hydroxy acid Carbonyl group Carboxylic acid Fatty acyl Gamma amino acid or derivatives 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 -2.69 ALOGPS logs -1.34 ALOGPS solubility 1.34e+01 g/l ALOGPS melting_point Mp 220-221° logp -8 ChemAxon pka_strongest_acidic 1.1 ChemAxon pka_strongest_basic 10.21 ChemAxon iupac 2-[(3-carboxy-3-hydroxypropyl)amino]-4-[(carboxymethyl)amino]-3-hydroxybutanoic acid ChemAxon average_mass 294.2585 ChemAxon mono_mass 294.106315562 ChemAxon smiles OC(CNCC(O)=O)C(NCCC(O)C(O)=O)C(O)=O ChemAxon formula C10H18N2O8 ChemAxon inchi InChI=1S/C10H18N2O8/c13-5(9(17)18)1-2-12-8(10(19)20)6(14)3-11-4-7(15)16/h5-6,8,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20) ChemAxon inchikey SEATYFZPTMHEIW-UHFFFAOYSA-N ChemAxon polar_surface_area 176.42 ChemAxon refractivity 62.28 ChemAxon polarizability 27.11 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21819 Specdb::CMs 46033 Specdb::CMs 170159 Specdb::NmrOneD 29042 Specdb::NmrOneD 29043 Specdb::NmrOneD 29044 Specdb::NmrOneD 29045 Specdb::NmrOneD 29046 Specdb::NmrOneD 29047 Specdb::NmrOneD 29048 Specdb::NmrOneD 29049 Specdb::NmrOneD 29050 Specdb::NmrOneD 29051 Specdb::NmrOneD 29052 Specdb::NmrOneD 29053 Specdb::NmrOneD 29054 Specdb::NmrOneD 29055 Specdb::NmrOneD 29056 Specdb::NmrOneD 29057 Specdb::NmrOneD 29058 Specdb::NmrOneD 29059 Specdb::NmrOneD 29060 Specdb::NmrOneD 29061 Specdb::MsMs 76290 Specdb::MsMs 76291 Specdb::MsMs 76292 Specdb::MsMs 136089 Specdb::MsMs 136090 Specdb::MsMs 136091 Specdb::MsMs 2401532 Specdb::MsMs 2401533 Specdb::MsMs 2401534 Specdb::MsMs 2533446 Specdb::MsMs 2533447 Specdb::MsMs 2533448 HMDB38752 #<Reference:0x000055ce31f05780> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic