1.0 2020-04-02 17:54:30 UTC 2020-04-02 17:54:31 UTC FDB097383 Tryptophan-betaxanthin C57H98O6 879.405 878.736340876 (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,30,32,54H,4-14,21-23,28-29,31,33-53H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-,32-30-/t54-/m0/s1 GTWVWZVUHRQRBY-AWQMEVMMSA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. L-alpha-amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 3-alkylindoles Amino acids Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Dialkylamines Enamines Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Shiff bases Substituted pyrroles Tetrahydropyridines Tricarboxylic acids and derivatives 3-alkylindole Aldimine Amine Amino acid Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Enamine Heteroaromatic compound Hydrocarbon derivative Hydropyridine Imine Indole Indole or derivatives 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 Pyrrole Secondary aliphatic amine Secondary amine Shiff base Substituted pyrrole Tetrahydropyridine Tricarboxylic acid or derivatives logp 2.25 ALOGPS logs -4.26 ALOGPS solubility 2.16e-02 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 1.9 ChemAxon pka_strongest_basic 8.69 ChemAxon iupac (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 879.405 ChemAxon mono_mass 878.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,30,32,54H,4-14,21-23,28-29,31,33-53H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-,32-30-/t54-/m0/s1 ChemAxon inchikey GTWVWZVUHRQRBY-AWQMEVMMSA-N ChemAxon polar_surface_area 152.08 ChemAxon refractivity 104.02 ChemAxon polarizability 39.4 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239983 Specdb::MsMs 239984 Specdb::MsMs 239985 Specdb::MsMs 242038 Specdb::MsMs 242039 Specdb::MsMs 242040 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 74.37 336.0 0.26 uM Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823