1.0 2016-09-30 23:07:44 UTC 2020-05-21 16:28:50 UTC BMDB0004078 BMDB04078 Cinnavalininate Cinnavalininate, also known as cinnavalininate or cinnavalininate, belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Cinnavalininate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cinnavalininate exists in all living organisms, ranging from bacteria to humans. Cinnavalininate can be biosynthesized from 3-hydroxyanthranilic acid; which is catalyzed by the enzyme catalase. In cattle, cinnavalininate is involved in the metabolic pathway called the tryptophan metabolism pathway. Cinnabarinic acid Cinnabarinate Cinnavalininic acid 2-amino-3-oxo-3H-Phenoxazin-1,9-dicarboxylic acid 2-amino-3H-Phenoxazin-one-1,9-dicarboxylic acid 2-amino-3-oxo-3H-Phenoxazin-1,9-dicarboxylate 2-amino-3H-Phenoxazin-one-1,9-dicarboxylate C14H8N2O6 300.2231 300.038235998 2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid cinnabarinic acid 606-59-7 NC1=C(C(O)=O)C2=NC3=C(C=CC=C3OC2=CC1=O)C(O)=O InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21) FSBKJYLVDRVPTK-UHFFFAOYSA-N belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Organic compounds Organoheterocyclic compounds Benzoxazines Phenoxazines Phenoxazines Amino acids Azacyclic compounds Benzenoids Carboxylic acids Cyclic ketones Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Primary amines Vinylogous amides Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carboxylic acid Carboxylic acid derivative Cyclic ketone Dicarboxylic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenoxazine Primary amine Vinylogous amide Aromatic heteropolycyclic compounds phenoxazine Solid logp 0.604 logp 0.70 ALOGPS logs -3.31 ALOGPS logp 0.44 ChemAxon pka_strongest_acidic 2.37 ChemAxon pka_strongest_basic -1.7 ChemAxon iupac 2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid ChemAxon average_mass 300.2231 ChemAxon mono_mass 300.038235998 ChemAxon smiles NC1=C(C(O)=O)C2=NC3=C(C=CC=C3OC2=CC1=O)C(O)=O ChemAxon formula C14H8N2O6 ChemAxon inchi InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21) ChemAxon inchikey FSBKJYLVDRVPTK-UHFFFAOYSA-N ChemAxon polar_surface_area 139.28 ChemAxon refractivity 76.9 ChemAxon polarizability 27.38 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Tryptophan Metabolism SMP0087237 Specdb::CMs 25286 Specdb::CMs 38706 Specdb::CMs 133571 Specdb::CMs 141305 Specdb::MsMs 28934 Specdb::MsMs 28935 Specdb::MsMs 28936 Specdb::MsMs 35492 Specdb::MsMs 35493 Specdb::MsMs 35494 Specdb::MsMs 2367385 Specdb::MsMs 2367386 Specdb::MsMs 2367387 Specdb::MsMs 2598634 Specdb::MsMs 2598635 Specdb::MsMs 2598636 Specdb::NmrOneD 258368 Specdb::NmrOneD 258369 Specdb::NmrOneD 258370 Specdb::NmrOneD 258371 Specdb::NmrOneD 258372 Specdb::NmrOneD 258373 Specdb::NmrOneD 258374 Specdb::NmrOneD 258375 Specdb::NmrOneD 258376 Specdb::NmrOneD 258377 Specdb::NmrOneD 258378 Specdb::NmrOneD 258379 Specdb::NmrOneD 258380 Specdb::NmrOneD 258381 Specdb::NmrOneD 258382 Specdb::NmrOneD 258383 Specdb::NmrOneD 258384 Specdb::NmrOneD 258385 Specdb::NmrOneD 258386 Specdb::NmrOneD 258387 FDB023302 102864 114918 C05640 BMDBP00015 Catalase P00432 CAT Enzyme