1.0 2016-09-30 22:49:02 UTC 2020-05-11 20:22:52 UTC BMDB0001952 BMDB01952 Hexacarboxylporphyrin III Hexacarboxylic acid porphyrin III Hexacarboxyporphyrin III 3-[9,14,20-Tris(2-carboxyethyl)-10,19-bis(carboxymethyl)-5,15-dimethyl-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 C38H38N4O12 742.7279 742.2486227 3-[9,14,20-tris(2-carboxyethyl)-10,19-bis(carboxymethyl)-5,15-dimethyl-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]propanoic acid hexacarboxylporphyrin III 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(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-15-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)14-26-18(2)20(4-8-34(45)46)28(40-26)16-32-24(12-38(53)54)21(5-9-35(47)48)29(41-32)13-25(17)39-27/h13-16,39-40H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-14-,27-15-,28-16-,29-13-,30-15-,31-14-,32-16- NTILFDFSYFWZAA-CYRUMZLOSA-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 1.48 ALOGPS logs -4.37 ALOGPS logp 2.76 ChemAxon pka_strongest_acidic 3.27 ChemAxon pka_strongest_basic 5.23 ChemAxon iupac 3-[9,14,20-tris(2-carboxyethyl)-10,19-bis(carboxymethyl)-5,15-dimethyl-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]propanoic acid ChemAxon average_mass 742.7279 ChemAxon mono_mass 742.2486227 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(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O ChemAxon formula C38H38N4O12 ChemAxon inchi InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-15-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)14-26-18(2)20(4-8-34(45)46)28(40-26)16-32-24(12-38(53)54)21(5-9-35(47)48)29(41-32)13-25(17)39-27/h13-16,39-40H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-14-,27-15-,28-16-,29-13-,30-15-,31-14-,32-16- ChemAxon inchikey NTILFDFSYFWZAA-CYRUMZLOSA-N ChemAxon polar_surface_area 281.16 ChemAxon refractivity 188.79 ChemAxon polarizability 79.53 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -6 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 772404 Specdb::CMs 772405 Specdb::CMs 772406 Specdb::CMs 772407 Specdb::CMs 772408 Specdb::CMs 772409 Specdb::CMs 772410 Specdb::CMs 772411 Specdb::CMs 772412 Specdb::CMs 772413 Specdb::CMs 772414 Specdb::CMs 772415 Specdb::CMs 772416 Specdb::CMs 772417 Specdb::CMs 772418 Specdb::CMs 772419 Specdb::CMs 772420 Specdb::CMs 772421 Specdb::CMs 772422 Specdb::CMs 772423 Specdb::CMs 772424 Specdb::CMs 772425 Specdb::CMs 772426 Specdb::CMs 772427 Specdb::CMs 772428 Specdb::MsMs 311872 Specdb::MsMs 311873 Specdb::MsMs 311874 Specdb::MsMs 356980 Specdb::MsMs 356981 Specdb::MsMs 356982 Specdb::MsMs 2723388 Specdb::MsMs 2723389 Specdb::MsMs 2723390 Specdb::MsMs 2955927 Specdb::MsMs 2955928 Specdb::MsMs 2955929 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 13628279 FDB022760 6396