1.0 2020-04-02 17:35:54 UTC 2020-04-02 17:35:55 UTC FDB097233 Asparagine-betaxanthin C13H15N3O7 325.277 325.090999835 (2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid OC(=N)C[C@H](\N=C\C=C1/C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O InChI=1S/C13H15N3O7/c14-10(17)5-7(11(18)19)15-2-1-6-3-8(12(20)21)16-9(4-6)13(22)23/h1-3,7,9,16H,4-5H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,15-2+/t7-,9-/m0/s1 ZVEXYBAPQJFYFJ-VEAXHOODSA-N belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Asparagine 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 Fatty amides Hydrocarbon derivatives L-alpha-amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives Aldimine Aliphatic heteromonocyclic compound Alpha-amino acid Amine Amino acid Asparagine or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid Enamine Fatty acyl Fatty amide 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 Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives logp -0.41 ALOGPS logs -2.96 ALOGPS solubility 3.54e-01 g/l ALOGPS logp -4.9 ChemAxon pka_strongest_acidic 1.57 ChemAxon pka_strongest_basic 8.28 ChemAxon iupac (2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 325.277 ChemAxon mono_mass 325.090999835 ChemAxon smiles OC(=N)C[C@H](\N=C\C=C1/C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O ChemAxon formula C13H15N3O7 ChemAxon inchi InChI=1S/C13H15N3O7/c14-10(17)5-7(11(18)19)15-2-1-6-3-8(12(20)21)16-9(4-6)13(22)23/h1-3,7,9,16H,4-5H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,15-2+/t7-,9-/m0/s1 ChemAxon inchikey ZVEXYBAPQJFYFJ-VEAXHOODSA-N ChemAxon polar_surface_area 179.38 ChemAxon refractivity 76.17 ChemAxon polarizability 30.44 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5671 Specdb::MsMs 240148 Specdb::MsMs 240149 Specdb::MsMs 240150 Specdb::MsMs 242203 Specdb::MsMs 242204 Specdb::MsMs 242205 Milk (Cow) Type 2 specific 0.735 0.89 0.54 uM Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200