1.0 2020-04-02 17:50:47 UTC 2025-11-19 03:07:53 UTC FDB097344 Proline-betaxanthin C59H102O6 907.459 906.767641004 (2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium (2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,33,35,41,44,56H,4-7,9-10,12-14,16,19,21-24,26,28-32,34,36-40,42-43,45-55H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,35-33-,44-41-/t56-/m0/s1 WYXOGHYUVBJXHY-RCYNUGSISA-N belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Proline 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 acid salts Carboxylic acids Dialkylamines Enamines Hydrocarbon derivatives L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Pyrrolidine carboxylic acids Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives Aliphatic heteromonocyclic compound Alpha-amino acid Amine Amino acid Azacycle Carbonyl group Carboxylic acid Carboxylic acid salt Enamine Hydrocarbon derivative Hydropyridine L-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Proline or derivatives Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives Betaxanthins non-proteinogenic alpha-amino acid logp 0.00 ALOGPS logs -3.49 ALOGPS solubility 1.17e-01 g/l ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 2.12 ChemAxon pka_strongest_basic 0.082 ChemAxon iupac (2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium ChemAxon average_mass 907.459 ChemAxon mono_mass 906.767641004 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C59H102O6 ChemAxon inchi InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,33,35,41,44,56H,4-7,9-10,12-14,16,19,21-24,26,28-32,34,36-40,42-43,45-55H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,35-33-,44-41-/t56-/m0/s1 ChemAxon inchikey WYXOGHYUVBJXHY-RCYNUGSISA-N ChemAxon polar_surface_area 129.77 ChemAxon refractivity 98.05 ChemAxon polarizability 29.73 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241414 Specdb::MsMs 241415 Specdb::MsMs 241416 Specdb::MsMs 243469 Specdb::MsMs 243470 Specdb::MsMs 243471 Milk (Cow) Type 2 specific 14.29 85.0 0.25 uM Prickly pear Type 1 specific Opuntia 106975 Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200