1.0 2020-04-02 17:55:41 UTC 2020-04-02 17:55:43 UTC FDB097395 γ-Aminobutyric acid-betaxanthin C13H16N2O6 296.279 296.100836243 (2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid OC(=O)CCC\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O InChI=1S/C13H16N2O6/c16-11(17)2-1-4-14-5-3-8-6-9(12(18)19)15-10(7-8)13(20)21/h3,5-6,10,15H,1-2,4,7H2,(H,16,17)(H,18,19)(H,20,21)/b8-3-,14-5-/t10-/m0/s1 ICGRVJRPJJYWPZ-FDLAANOMSA-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 heteromonocyclic compounds Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Enamines Hydrocarbon derivatives L-alpha-amino acids Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives Aldimine Aliphatic heteromonocyclic compound Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Azacycle Carbonyl group Carboxylic acid Enamine Gamma amino acid or derivatives Hydrocarbon derivative Hydropyridine Imine L-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives logp 0.78 ALOGPS logs -3.06 ALOGPS solubility 2.60e-01 g/l ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 3.48 ChemAxon pka_strongest_basic 10.34 ChemAxon iupac (2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 296.279 ChemAxon mono_mass 296.100836243 ChemAxon smiles OC(=O)CCC\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O ChemAxon formula C13H16N2O6 ChemAxon inchi InChI=1S/C13H16N2O6/c16-11(17)2-1-4-14-5-3-8-6-9(12(18)19)15-10(7-8)13(20)21/h3,5-6,10,15H,1-2,4,7H2,(H,16,17)(H,18,19)(H,20,21)/b8-3-,14-5-/t10-/m0/s1 ChemAxon inchikey ICGRVJRPJJYWPZ-FDLAANOMSA-N ChemAxon polar_surface_area 136.29 ChemAxon refractivity 73.27 ChemAxon polarizability 29.62 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5867 Specdb::MsMs 240931 Specdb::MsMs 240932 Specdb::MsMs 240933 Specdb::MsMs 242986 Specdb::MsMs 242987 Specdb::MsMs 242988 Specdb::MsMs 3610357 Specdb::MsMs 3610358 Specdb::MsMs 3610359 Specdb::MsMs 3610360 Specdb::MsMs 3610361 Specdb::MsMs 3610362 Milk (Cow) Type 2 specific 111.325 314.0 1.3 uM Prickly pear Type 1 specific Opuntia 106975 Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200