1.0 2016-10-03 18:34:24 UTC 2020-04-22 15:49:07 UTC BMDB0012220 BMDB12220 Dopaxanthin quinone (4E)-4-[(2E)-2-{[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate C18H16N2O8 388.3282 388.090665498 (4E)-4-[(2E)-2-{[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (4E)-4-[(2E)-2-{[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid OC(=O)C(CC1=CC(=O)C(=O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O InChI=1S/C18H16N2O8/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/h1-4,6,8,11,13,20H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4+ DVOFEZJSDVPRON-QKSINNACSA-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). Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids Amino acids Azacyclic compounds Carboxylic acids Dialkylamines Enamines Hydrocarbon derivatives O-benzoquinones Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives Aldimine Aliphatic heteromonocyclic compound Alpha-amino acid Amine Amino acid Azacycle Carbonyl group Carboxylic acid Cyclic ketone Enamine Hydrocarbon derivative Hydropyridine Imine Ketone O-benzoquinone Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Quinone Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives Aliphatic heteromonocyclic compounds Solid logp 1.16 ALOGPS logs -3.77 ALOGPS logp -0.81 ChemAxon pka_strongest_acidic 1.59 ChemAxon pka_strongest_basic 8.37 ChemAxon iupac (4E)-4-[(2E)-2-{[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 388.3282 ChemAxon mono_mass 388.090665498 ChemAxon smiles OC(=O)C(CC1=CC(=O)C(=O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O ChemAxon formula C18H16N2O8 ChemAxon inchi InChI=1S/C18H16N2O8/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/h1-4,6,8,11,13,20H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4+ ChemAxon inchikey DVOFEZJSDVPRON-QKSINNACSA-N ChemAxon polar_surface_area 170.43 ChemAxon refractivity 97.29 ChemAxon polarizability 35.76 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 4 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 23649 Specdb::CMs 39870 Specdb::CMs 133837 Specdb::CMs 141571 Specdb::MsMs 318430 Specdb::MsMs 318431 Specdb::MsMs 318432 Specdb::MsMs 365194 Specdb::MsMs 365195 Specdb::MsMs 365196 Specdb::MsMs 2264769 Specdb::MsMs 2264770 Specdb::MsMs 2264771 Specdb::MsMs 3073836 Specdb::MsMs 3073837 Specdb::MsMs 3073838 Specdb::NmrOneD 151490 Specdb::NmrOneD 151491 Specdb::NmrOneD 151492 Specdb::NmrOneD 151493 Specdb::NmrOneD 151494 Specdb::NmrOneD 151495 Specdb::NmrOneD 151496 Specdb::NmrOneD 151497 Specdb::NmrOneD 151498 Specdb::NmrOneD 151499 Specdb::NmrOneD 151500 Specdb::NmrOneD 151501 Specdb::NmrOneD 151502 Specdb::NmrOneD 151503 Specdb::NmrOneD 151504 Specdb::NmrOneD 151505 Specdb::NmrOneD 151506 Specdb::NmrOneD 151507 Specdb::NmrOneD 151508 Specdb::NmrOneD 151509 FDB028864 35032420