1.0 2020-04-02 17:43:49 UTC 2025-11-19 03:07:44 UTC FDB097269 Dopamine-betaxanthin C43H86NO8P 776.134 775.609105731 (4E)-4-[(2Z)-2-{[2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid miraxanthin-V [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-27-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 JXUNNMKLYVGIJB-VQJSHJPSSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Amino acids Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Catechols Dialkylamines Dicarboxylic acids and derivatives Enamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aldimine Alpha-amino acid Amine Amino acid Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Catechol Dicarboxylic acid or derivatives Enamine Hydrocarbon derivative Hydropyridine Imine Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Betaxanthins catecholamine logp 2.22 ALOGPS logs -3.66 ALOGPS solubility 7.64e-02 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 3.59 ChemAxon pka_strongest_basic 11.71 ChemAxon iupac (4E)-4-[(2Z)-2-{[2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 776.134 ChemAxon mono_mass 775.609105731 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC ChemAxon formula C43H86NO8P ChemAxon inchi InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-27-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 ChemAxon inchikey JXUNNMKLYVGIJB-VQJSHJPSSA-N ChemAxon polar_surface_area 139.45 ChemAxon refractivity 91.06 ChemAxon polarizability 34.89 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241201 Specdb::MsMs 241202 Specdb::MsMs 241203 Specdb::MsMs 243256 Specdb::MsMs 243257 Specdb::MsMs 243258 Milk (Cow) Type 2 specific 59.936125 378.0 0.2 uM Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200