1.0 2020-04-02 17:35:49 UTC 2020-04-02 17:35:50 UTC FDB097232 Arginine-betaxanthin C34H67NO3 537.914 537.512095021 (2S,4E)-4-[(2Z)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (2S,4E)-4-[(2Z)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid CCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCC InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,32-33,36-37H,3-9,11,13-31H2,1-2H3,(H,35,38)/b12-10-/t32-,33?/m0/s1 CNOVLYHRDNYVLT-DRRKUCBYSA-N belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Arginine 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 Carboximidamides Carboxylic acids Dialkylamines Enamines Guanidines 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 Arginine or derivatives Azacycle Carbonyl group Carboximidamide Carboxylic acid Enamine Guanidine 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 -0.37 ALOGPS logs -3.49 ALOGPS solubility 1.20e-01 g/l ALOGPS logp -6.2 ChemAxon pka_strongest_acidic 1.4 ChemAxon pka_strongest_basic 12.16 ChemAxon iupac (2S,4E)-4-[(2Z)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 537.914 ChemAxon mono_mass 537.512095021 ChemAxon smiles CCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCC ChemAxon formula C34H67NO3 ChemAxon inchi InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,32-33,36-37H,3-9,11,13-31H2,1-2H3,(H,35,38)/b12-10-/t32-,33?/m0/s1 ChemAxon inchikey CNOVLYHRDNYVLT-DRRKUCBYSA-N ChemAxon polar_surface_area 198.19 ChemAxon refractivity 101.74 ChemAxon polarizability 36.08 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240700 Specdb::MsMs 240701 Specdb::MsMs 240702 Specdb::MsMs 242755 Specdb::MsMs 242756 Specdb::MsMs 242757 Milk (Cow) Type 2 specific 0.440625 0.89 0.064 uM