1.0 2020-04-02 17:35:10 UTC 2020-04-02 17:35:11 UTC FDB097225 Alanine-betaxanthin C46H84NO7P 794.152 793.598541047 (2S,4E)-4-[(2Z)-2-[(1-carboxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (2S,4E)-4-[(2Z)-2-[(1-carboxyethyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid [H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-/t45-/m1/s1 ISUWUEZOULAQMD-WQDQUKPRSA-N belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Alanine 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 Alanine or derivatives Aldimine Aliphatic heteromonocyclic compound Alpha-amino acid Amine Amino acid Azacycle Carbonyl group Carboxylic acid Enamine 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 0.79 ALOGPS logs -2.83 ALOGPS solubility 4.19e-01 g/l ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 1.62 ChemAxon pka_strongest_basic 8.75 ChemAxon iupac (2S,4E)-4-[(2Z)-2-[(1-carboxyethyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 794.152 ChemAxon mono_mass 793.598541047 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C46H84NO7P ChemAxon inchi InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-/t45-/m1/s1 ChemAxon inchikey ISUWUEZOULAQMD-WQDQUKPRSA-N ChemAxon polar_surface_area 136.29 ChemAxon refractivity 68.31 ChemAxon polarizability 27.21 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5753 Specdb::MsMs 240424 Specdb::MsMs 240425 Specdb::MsMs 240426 Specdb::MsMs 242479 Specdb::MsMs 242480 Specdb::MsMs 242481 Milk (Cow) Type 2 specific 0.67075 2.0 0.038 uM Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200