1.0 2020-04-02 17:54:40 UTC 2020-04-02 17:54:41 UTC FDB097385 tyrosine-betaxanthin C21H20O11 448.38 448.100561464 (2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid OC[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m0/s1 JPUKWEQWGBDDQB-STUVATENSA-N belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Tyrosine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Allylamines Amino acids Amphetamines and derivatives Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Dihydropyridinecarboxylic acids and derivatives Enamines Hydrocarbon derivatives Ketimines L-alpha-amino acids Organic oxides Phenylalanine and derivatives Phenylpropanoic acids Propargyl-type 1,3-dipolar organic compounds Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Allylamine Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aralkylamine Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Dihydropyridine Dihydropyridinecarboxylic acid derivative Enamine Hydrocarbon derivative Hydropyridine Imine Ketimine L-alpha-amino acid Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Phenol Phenylalanine or derivatives Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Tricarboxylic acid or derivatives Tyrosine or derivatives logp 1.55 ALOGPS logs -3.68 ALOGPS solubility 7.83e-02 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 1.12 ChemAxon pka_strongest_basic 8.84 ChemAxon iupac (2S)-4-[(E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 448.38 ChemAxon mono_mass 448.100561464 ChemAxon smiles OC[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon formula C21H20O11 ChemAxon inchi InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m0/s1 ChemAxon inchikey JPUKWEQWGBDDQB-STUVATENSA-N ChemAxon polar_surface_area 156.52 ChemAxon refractivity 93.88 ChemAxon polarizability 36.97 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239623 Specdb::MsMs 239624 Specdb::MsMs 239625 Specdb::MsMs 241678 Specdb::MsMs 241679 Specdb::MsMs 241680 Milk (Cow) Type 2 specific 119.55 336.0 1.2 uM Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200