1.0 2016-09-30 22:32:58 UTC 2020-05-11 20:21:09 UTC BMDB0000570 BMDB00570 Coproporphyrin III Coproporphyrin III 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. Coproporphyrin III is possibly soluble (in water) and a very strong basic compound (based on its pKa). Coproporphyrin III exists in all living species, ranging from bacteria to humans. In cattle, coproporphyrin iii is involved in the metabolic pathway called the porphyrin metabolism pathway. Coproporphyrin III is a potentially toxic compound. 3,8,13,17-Tetramethylporphyrin-2,7,12,18-tetrapropanoic acid 3,8,13,17-Tetramethylporphyrin-2,7,12,18-tetrapropanoate C36H38N4O8 654.7089 654.268964212 3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid 3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid 14643-66-4 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(CCC(O)=O)=C3C InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)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-,28-15-,29-14-,30-15-,31-16-,32-16- JWFCYWSMNRLXLX-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 2.53 ALOGPS logs -4.33 ALOGPS logp 4.95 ChemAxon pka_strongest_acidic 3.52 ChemAxon pka_strongest_basic 5.16 ChemAxon iupac 3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-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(CCC(O)=O)=C3C ChemAxon formula C36H38N4O8 ChemAxon inchi InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)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-,28-15-,29-14-,30-15-,31-16-,32-16- ChemAxon inchikey JWFCYWSMNRLXLX-UJJXFSCMSA-N ChemAxon polar_surface_area 206.56 ChemAxon refractivity 176.26 ChemAxon polarizability 73.93 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 Porphyrin Metabolism SMP0087243 Specdb::MsMs 6962 Specdb::MsMs 6963 Specdb::MsMs 6964 Specdb::MsMs 13634 Specdb::MsMs 13635 Specdb::MsMs 13636 Specdb::MsMs 2771579 Specdb::MsMs 2771580 Specdb::MsMs 2771581 Specdb::MsMs 2909972 Specdb::MsMs 2909973 Specdb::MsMs 2909974 Specdb::CMs 24746 Specdb::CMs 651024 Specdb::CMs 651025 Specdb::CMs 651026 Specdb::CMs 651027 Specdb::CMs 651028 Specdb::CMs 651029 Specdb::CMs 651030 Specdb::CMs 651031 Specdb::CMs 651032 Specdb::CMs 651033 Specdb::CMs 651034 Specdb::CMs 651035 Specdb::CMs 651036 Specdb::CMs 651037 Specdb::CMs 651038 Specdb::CMs 651039 Specdb::CMs 651040 Specdb::CMs 651041 Specdb::CMs 651042 Specdb::CMs 651043 Specdb::CMs 651044 Specdb::CMs 651045 Specdb::CMs 651046 Specdb::CMs 651047 Specdb::NmrOneD 334078 Specdb::NmrOneD 334079 Specdb::NmrOneD 334080 Specdb::NmrOneD 334081 Specdb::NmrOneD 334082 Specdb::NmrOneD 334083 Specdb::NmrOneD 334084 Specdb::NmrOneD 334085 Specdb::NmrOneD 334086 Specdb::NmrOneD 334087 Specdb::NmrOneD 334088 Specdb::NmrOneD 334089 Specdb::NmrOneD 334090 Specdb::NmrOneD 334091 Specdb::NmrOneD 334092 Specdb::NmrOneD 334093 Specdb::NmrOneD 334094 Specdb::NmrOneD 334095 Specdb::NmrOneD 334096 Specdb::NmrOneD 334097 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 FDB005557 16736509 C05770 27609 COPROPORPHYRIN_III 5553 Minoda, Taiji; Takada, Toshihiro; Horii, Shinichi. Coproporphyrin III. Jpn. Kokai Tokkyo Koho (1979), 3 pp.