1.0 2011-09-21 00:19:13 UTC 2015-07-21 06:57:21 UTC FDB022763 Heptacarboxylporphyrin III A bile product that arises from the conversion of Heptacarboxylporphyrinogen III to Heptacarboxylporphyrin III by porphyrinogen carboxy-lyase (EC 4.1.1.37). [HMDB] Heptacarboxylic acid prophyrin III Heptacarboxyporphyrin III C40H40N4O14 800.764 800.254102008 3-[9,10,14,19-tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-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-[9,10,14,19-tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-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 CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O InChI=1S/C40H40N4O14/c1-18-19(2-7-34(45)46)27-15-32-24(12-39(55)56)23(6-11-38(53)54)31(44-32)17-33-25(13-40(57)58)22(5-10-37(51)52)30(43-33)16-29-21(4-9-36(49)50)20(3-8-35(47)48)28(42-29)14-26(18)41-27/h14-17,41,43H,2-13H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b26-14-,27-15-,28-14-,29-16-,30-16-,31-17-,32-15-,33-17- UXXBQPAQUFNNGY-FLBNTIIFSA-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 1.20 ALOGPS logs -4.38 ALOGPS solubility 3.37e-02 g/l ALOGPS logp 3.32 ChemAxon pka_strongest_acidic 3.23 ChemAxon pka_strongest_basic 5.14 ChemAxon iupac 3-[9,10,14,19-tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-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 800.764 ChemAxon mono_mass 800.254102008 ChemAxon smiles CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O ChemAxon formula C40H40N4O14 ChemAxon inchi InChI=1S/C40H40N4O14/c1-18-19(2-7-34(45)46)27-15-32-24(12-39(55)56)23(6-11-38(53)54)31(44-32)17-33-25(13-40(57)58)22(5-10-37(51)52)30(43-33)16-29-21(4-9-36(49)50)20(3-8-35(47)48)28(42-29)14-26(18)41-27/h14-17,41,43H,2-13H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b26-14-,27-15-,28-14-,29-16-,30-16-,31-17-,32-15-,33-17- ChemAxon inchikey UXXBQPAQUFNNGY-FLBNTIIFSA-N ChemAxon polar_surface_area 318.46 ChemAxon refractivity 199.66 ChemAxon polarizability 84.62 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -7 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 313351 Specdb::MsMs 313352 Specdb::MsMs 313353 Specdb::MsMs 358831 Specdb::MsMs 358832 Specdb::MsMs 358833 Specdb::MsMs 2296784 Specdb::MsMs 2296785 Specdb::MsMs 2296786 Specdb::MsMs 2642277 Specdb::MsMs 2642278 Specdb::MsMs 2642279 Specdb::CMs 787874 Specdb::CMs 787875 Specdb::CMs 787876 Specdb::CMs 787877 Specdb::CMs 787878 Specdb::CMs 787879 Specdb::CMs 787880 Specdb::CMs 787881 Specdb::CMs 787882 HMDB01956 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