1.0 2016-09-30 22:54:49 UTC 2020-05-11 20:53:38 UTC BMDB0002379 BMDB02379 Mesoporphyrin IX 7,12-Diethyl-3,8,13,17-tetramethyl-2,18-porphinedipropionic acid 7,12-Diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate 7,12-Diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid Mesoporphyrin MPIX 3-[20-(2-Carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoate C34H38N4O4 566.6899 566.289305724 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid MPIX 493-90-3 CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- NCAJWYASAWUEBY-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. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins Solid logp 4.82 ALOGPS logs -4.38 ALOGPS logp 7.29 ChemAxon pka_strongest_acidic 3.53 ChemAxon pka_strongest_basic 4.95 ChemAxon iupac 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid ChemAxon average_mass 566.6899 ChemAxon mono_mass 566.289305724 ChemAxon smiles CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C ChemAxon formula C34H38N4O4 ChemAxon inchi InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ChemAxon inchikey NCAJWYASAWUEBY-UJJXFSCMSA-N ChemAxon polar_surface_area 131.96 ChemAxon refractivity 163.72 ChemAxon polarizability 67.28 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 10887 Specdb::CMs 38401 Specdb::CMs 282149 Specdb::CMs 362670 Specdb::CMs 362671 Specdb::CMs 362672 Specdb::CMs 362673 Specdb::CMs 362674 Specdb::CMs 362675 Specdb::CMs 362676 Specdb::CMs 362677 Specdb::CMs 362678 Specdb::CMs 362679 Specdb::CMs 362680 Specdb::CMs 362681 Specdb::CMs 362682 Specdb::CMs 362683 Specdb::CMs 362684 Specdb::CMs 362685 Specdb::CMs 362686 Specdb::CMs 362687 Specdb::CMs 362688 Specdb::MsMs 289969 Specdb::MsMs 289970 Specdb::MsMs 289971 Specdb::MsMs 329551 Specdb::MsMs 329552 Specdb::MsMs 329553 Specdb::MsMs 2744229 Specdb::MsMs 2744230 Specdb::MsMs 2744231 Specdb::MsMs 2934779 Specdb::MsMs 2934780 Specdb::MsMs 2934781 Spleen Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022986 65350 6655 Fabry, T. L.; Simo, C.; Javaherian, K. Preparation of mesoporphyrin IX and copper and manganese mesoporphyrin complexes of apohemoglobin. Biochimica et Biophysica Acta, Protein Structure (1968), 160(1), 118-22.