1.0 2016-10-03 18:34:26 UTC 2020-04-22 15:49:07 UTC BMDB0012221 BMDB12221 Dopaxanthin 3-Dihydropyridine-2,6-dicarboxylic acid (2S)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate C18H18N2O8 390.3441 390.106315562 (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid dopaxanthin 71199-31-0 OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1 YSNPSKZBOQYUHH-AFUNOPLTSA-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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Catechols Dialkylamines Enamines Hydrocarbon derivatives L-alpha-amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-phenylpropanoic-acid Aldimine Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Catechol Enamine Hydrocarbon derivative Hydropyridine Imine 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 Organopnictogen compound Phenol Phenylalanine or derivatives Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives Tyrosine or derivatives Aromatic heteromonocyclic compounds Betaxanthins catecholamine Solid logp 1.99 ALOGPS logs -3.56 ALOGPS logp -0.48 ChemAxon pka_strongest_acidic 1.49 ChemAxon pka_strongest_basic 8.22 ChemAxon iupac (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 390.3441 ChemAxon mono_mass 390.106315562 ChemAxon smiles OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O ChemAxon formula C18H18N2O8 ChemAxon inchi InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1 ChemAxon inchikey YSNPSKZBOQYUHH-AFUNOPLTSA-N ChemAxon polar_surface_area 176.75 ChemAxon refractivity 96.89 ChemAxon polarizability 37.67 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 17171 Specdb::CMs 39871 Specdb::CMs 159098 Specdb::MsMs 79941 Specdb::MsMs 79942 Specdb::MsMs 79943 Specdb::MsMs 140658 Specdb::MsMs 140659 Specdb::MsMs 140660 Specdb::MsMs 2756910 Specdb::MsMs 2756911 Specdb::MsMs 2756912 Specdb::MsMs 2948895 Specdb::MsMs 2948896 Specdb::MsMs 2948897 Specdb::NmrOneD 151510 Specdb::NmrOneD 151511 Specdb::NmrOneD 151512 Specdb::NmrOneD 151513 Specdb::NmrOneD 151514 Specdb::NmrOneD 151515 Specdb::NmrOneD 151516 Specdb::NmrOneD 151517 Specdb::NmrOneD 151518 Specdb::NmrOneD 151519 Specdb::NmrOneD 151520 Specdb::NmrOneD 151521 Specdb::NmrOneD 151522 Specdb::NmrOneD 151523 Specdb::NmrOneD 151524 Specdb::NmrOneD 151525 Specdb::NmrOneD 151526 Specdb::NmrOneD 151527 Specdb::NmrOneD 151528 Specdb::NmrOneD 151529 FDB028865 C08543 30776604 4700 C00001587 CPD-8671