1.0 2016-09-30 22:33:34 UTC 2020-05-11 20:21:14 UTC BMDB0000611 BMDB00611 Coproporphyrin II 3-[10,14,20-Tris(2-carboxyethyl)-5,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate C36H38N4O8 654.7089 654.268964212 3-[10,14,20-tris(2-carboxyethyl)-5,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid 3-[10,14,20-tris(2-carboxyethyl)-5,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid 3082-03-9 CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(C)=C3CCC(O)=O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-15-30-23(7-11-35(45)46)19(3)27(39-30)14-28-20(4)24(8-12-36(47)48)32(40-28)16-31-22(6-10-34(43)44)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-15-,31-16-,32-16- WBRBPZMVKKDPIT-GDDAKTJHSA-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 2.53 ALOGPS logs -4.33 ALOGPS logp 4.9 ChemAxon pka_strongest_acidic 3.89 ChemAxon pka_strongest_basic 5.14 ChemAxon iupac 3-[10,14,20-tris(2-carboxyethyl)-5,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid ChemAxon average_mass 654.7089 ChemAxon mono_mass 654.268964212 ChemAxon smiles CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(C)=C3CCC(O)=O ChemAxon formula C36H38N4O8 ChemAxon inchi InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-15-30-23(7-11-35(45)46)19(3)27(39-30)14-28-20(4)24(8-12-36(47)48)32(40-28)16-31-22(6-10-34(43)44)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-15-,31-16-,32-16- ChemAxon inchikey WBRBPZMVKKDPIT-GDDAKTJHSA-N ChemAxon polar_surface_area 206.56 ChemAxon refractivity 176.26 ChemAxon polarizability 73.86 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -4 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::MsMs 318685 Specdb::MsMs 318686 Specdb::MsMs 318687 Specdb::MsMs 365551 Specdb::MsMs 365552 Specdb::MsMs 365553 Specdb::MsMs 2669902 Specdb::MsMs 2669903 Specdb::MsMs 2669904 Specdb::MsMs 3009427 Specdb::MsMs 3009428 Specdb::MsMs 3009429 Specdb::CMs 23770 Specdb::CMs 651086 Specdb::CMs 651087 Specdb::CMs 651088 Specdb::CMs 651089 Specdb::CMs 651090 Specdb::CMs 651091 Specdb::CMs 651092 Specdb::CMs 651093 Specdb::CMs 651094 Specdb::CMs 651095 Specdb::CMs 651096 Specdb::CMs 651097 Specdb::CMs 651098 Specdb::CMs 651099 Specdb::CMs 651100 Specdb::CMs 651101 Specdb::CMs 651102 Specdb::CMs 651103 Specdb::CMs 651104 Specdb::CMs 651105 Specdb::CMs 651106 Specdb::CMs 651107 Specdb::CMs 651108 Specdb::CMs 651109 Liver 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 FDB022142 16736702 5585 Jacob K; Egeler E; Hennel B; Luppa P Coproporphyrin isomers II and IV are normal constituents of human urine. Journal of clinical chemistry and clinical biochemistry. Zeitschrift fur klinische Chemie und klinische Biochemie (1989), 27(9), 659-61.