1.0 2020-04-02 17:50:00 UTC 2020-04-02 17:50:02 UTC FDB097336 Phenylalanine-betaxanthin C44H84NO7P 770.114 769.598540559 (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-phenylethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-phenylethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid [H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,43H,6-8,10,12-14,16,18-20,22,24-42H2,1-5H3/b11-9-,17-15-,23-21-/t43-/m1/s1 GKKOTWSKEIRXDA-JUUDQZDJSA-N belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Phenylalanine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Enamines Hydrocarbon derivatives L-alpha-amino acids Organic oxides Organopnictogen compounds Phenylpropanoic acids Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives 3-phenylpropanoic-acid Aldimine Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Enamine Hydrocarbon derivative Hydropyridine Imine L-alpha-amino acid Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives logp 1.82 ALOGPS logs -3.91 ALOGPS solubility 4.39e-02 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 1.81 ChemAxon pka_strongest_basic 8.62 ChemAxon iupac (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-phenylethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 770.114 ChemAxon mono_mass 769.598540559 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C44H84NO7P ChemAxon inchi InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,43H,6-8,10,12-14,16,18-20,22,24-42H2,1-5H3/b11-9-,17-15-,23-21-/t43-/m1/s1 ChemAxon inchikey GKKOTWSKEIRXDA-JUUDQZDJSA-N ChemAxon polar_surface_area 136.29 ChemAxon refractivity 92.93 ChemAxon polarizability 35.39 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240916 Specdb::MsMs 240917 Specdb::MsMs 240918 Specdb::MsMs 242971 Specdb::MsMs 242972 Specdb::MsMs 242973 Milk (Cow) Type 2 specific 25.5475 103.0 0.25 uM Prickly pear Type 1 specific Opuntia 106975 Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200