1.0 2011-09-21 00:25:17 UTC 2015-07-21 06:57:32 UTC FDB023143 Peroxyacetic acid uroporphyrin III Uroporphyrin are porphyrins with four acetic acid and four propionic acid side chains attached to the pyrrole rings. [HMDB] C,C,C,3-tetrakis(2-carboxyethyl)-C,C,C-tris(carboxymethyl)-21H,23h-porphine-2-ethaneperoxoate C,C,C,3-tetrakis(2-carboxyethyl)-C,C,C-tris(carboxymethyl)-21H,23h-porphine-2-ethaneperoxoic acid C40H38N4O17 846.7463 846.22319581 3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid 3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid 163894-02-8 OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- LSLPFWLVSBAOHZ-UJJXFSCMSA-N belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Porphyrins Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Solid logp 0.56 ALOGPS logs -4.33 ALOGPS solubility 3.96e-02 g/l ALOGPS logp 3.43 ChemAxon pka_strongest_acidic 3.16 ChemAxon pka_strongest_basic -6 ChemAxon iupac 3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid ChemAxon average_mass 846.7463 ChemAxon mono_mass 846.22319581 ChemAxon smiles OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O ChemAxon formula C40H38N4O17 ChemAxon inchi InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ChemAxon inchikey LSLPFWLVSBAOHZ-UJJXFSCMSA-N ChemAxon polar_surface_area 364.99 ChemAxon refractivity 202.96 ChemAxon polarizability 85.82 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -7 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 317314 Specdb::MsMs 317315 Specdb::MsMs 317316 Specdb::MsMs 363766 Specdb::MsMs 363767 Specdb::MsMs 363768 Specdb::MsMs 2474033 Specdb::MsMs 2474034 Specdb::MsMs 2474035 Specdb::MsMs 2491475 Specdb::MsMs 2491476 Specdb::MsMs 2491477 HMDB03330 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823