1.0 2020-04-02 17:46:47 UTC 2020-04-02 17:46:48 UTC FDB097302 Isoleucine-betaxanthin C56H100O6 869.41 868.75199094 (2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,53H,4-15,18,21-23,28-52H2,1-3H3/b19-16-,20-17-,26-24-,27-25-/t53-/m0/s1 WBAIDSIARPKCRG-GPVUURELSA-N belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Isoleucine 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 Amine Amino acid Azacycle Carbonyl group Carboxylic acid Enamine Hydrocarbon derivative Hydropyridine Imine Isoleucine 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 Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives logp 1.43 ALOGPS logs -3.28 ALOGPS solubility 1.69e-01 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 1.83 ChemAxon pka_strongest_basic 8.74 ChemAxon iupac (2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,53H,4-15,18,21-23,28-52H2,1-3H3/b19-16-,20-17-,26-24-,27-25-/t53-/m0/s1 ChemAxon inchikey WBAIDSIARPKCRG-GPVUURELSA-N ChemAxon polar_surface_area 136.29 ChemAxon refractivity 81.91 ChemAxon polarizability 32.78 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5692 Specdb::MsMs 240235 Specdb::MsMs 240236 Specdb::MsMs 240237 Specdb::MsMs 242290 Specdb::MsMs 242291 Specdb::MsMs 242292 Milk (Cow) Type 2 specific 10.671667 32.0 0.23 uM Prickly pear Type 1 specific Opuntia 106975 Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200