1.0 2016-10-03 18:35:29 UTC 2020-04-22 15:49:27 UTC BMDB0012281 BMDB12281 Portulacaxanthin II Tyrosine-betaxanthin (4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate C18H18N2O7 374.3447 374.11140094 (4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6+ MBFJCQLVRQZZOV-KRDOMJLVSA-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 Alpha amino acids Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Enamines Hydrocarbon derivatives 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 3-phenylpropanoic-acid Aldimine Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid 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 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 Solid logp 1.75 ALOGPS logs -3.68 ALOGPS logp -0.22 ChemAxon pka_strongest_acidic 1.63 ChemAxon pka_strongest_basic 8.39 ChemAxon iupac (4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 374.3447 ChemAxon mono_mass 374.11140094 ChemAxon smiles OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O ChemAxon formula C18H18N2O7 ChemAxon inchi InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6+ ChemAxon inchikey MBFJCQLVRQZZOV-KRDOMJLVSA-N ChemAxon polar_surface_area 156.52 ChemAxon refractivity 94.91 ChemAxon polarizability 35.74 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 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 11542 Specdb::CMs 39898 Specdb::CMs 151972 Specdb::MsMs 291481 Specdb::MsMs 291482 Specdb::MsMs 291483 Specdb::MsMs 331393 Specdb::MsMs 331394 Specdb::MsMs 331395 Specdb::MsMs 2794154 Specdb::MsMs 2794155 Specdb::MsMs 2794156 Specdb::MsMs 2885399 Specdb::MsMs 2885400 Specdb::MsMs 2885401 Specdb::NmrOneD 96978 Specdb::NmrOneD 96979 Specdb::NmrOneD 96980 Specdb::NmrOneD 96981 Specdb::NmrOneD 96982 Specdb::NmrOneD 96983 Specdb::NmrOneD 96984 Specdb::NmrOneD 96985 Specdb::NmrOneD 96986 Specdb::NmrOneD 96987 Specdb::NmrOneD 96988 Specdb::NmrOneD 96989 Specdb::NmrOneD 96990 Specdb::NmrOneD 96991 Specdb::NmrOneD 96992 Specdb::NmrOneD 96993 Specdb::NmrOneD 96994 Specdb::NmrOneD 96995 Specdb::NmrOneD 96996 Specdb::NmrOneD 96997 FDB028912 35032429 C00001604 CPD-8670