1.0 2010-04-08 22:05:18 UTC 2020-02-24 19:10:28 UTC FDB002279 Avenic acid A Isolated from root washings of Avena sativa (oats). Avenic acid A is found in oat and cereals and cereal products. AVA N-[3-(3-Hydroxy-3-carboxypropylamino)-3-carboxypropyl]homoserine, 9CI C12H22N2O8 322.3117 322.13761569 4-({1-carboxy-3-[(1-carboxy-3-hydroxypropyl)amino]propyl}amino)-2-hydroxybutanoic acid avenic acid A 76224-57-2 OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22) QUKMQOBHQMWLLR-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 Hydrocarbon derivatives Hydroxy fatty acids Monosaccharides Organic oxides Organopnictogen compounds Primary alcohols Secondary alcohols Tricarboxylic acids and derivatives 1,3-aminoalcohol Alcohol Aliphatic acyclic compound 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 Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Tricarboxylic acid or derivatives tricarboxylic acid logp -2.60 ALOGPS logs -1.64 ALOGPS solubility 7.36e+00 g/l ALOGPS melting_point Mp 300° logp -7.7 ChemAxon pka_strongest_acidic 1.25 ChemAxon pka_strongest_basic 10.64 ChemAxon iupac 4-({1-carboxy-3-[(1-carboxy-3-hydroxypropyl)amino]propyl}amino)-2-hydroxybutanoic acid ChemAxon average_mass 322.3117 ChemAxon mono_mass 322.13761569 ChemAxon smiles OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O ChemAxon formula C12H22N2O8 ChemAxon inchi InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22) ChemAxon inchikey QUKMQOBHQMWLLR-UHFFFAOYSA-N ChemAxon polar_surface_area 176.42 ChemAxon refractivity 72.09 ChemAxon polarizability 31.81 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15749 Specdb::CMs 41920 Specdb::CMs 174828 Specdb::NmrOneD 161609 Specdb::NmrOneD 161610 Specdb::NmrOneD 161611 Specdb::NmrOneD 161612 Specdb::NmrOneD 161613 Specdb::NmrOneD 161614 Specdb::NmrOneD 161615 Specdb::NmrOneD 161616 Specdb::NmrOneD 161617 Specdb::NmrOneD 161618 Specdb::NmrOneD 161619 Specdb::NmrOneD 161620 Specdb::NmrOneD 161621 Specdb::NmrOneD 161622 Specdb::NmrOneD 161623 Specdb::NmrOneD 161624 Specdb::NmrOneD 161625 Specdb::NmrOneD 161626 Specdb::NmrOneD 161627 Specdb::NmrOneD 161628 Specdb::MsMs 10724 Specdb::MsMs 10725 Specdb::MsMs 10726 Specdb::MsMs 17396 Specdb::MsMs 17397 Specdb::MsMs 17398 Specdb::MsMs 2390665 Specdb::MsMs 2390666 Specdb::MsMs 2390667 Specdb::MsMs 2574664 Specdb::MsMs 2574665 Specdb::MsMs 2574666 HMDB30416 22678 #<Reference:0x000055ce32d1bc98> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498