1.0 2016-09-30 22:33:06 UTC 2020-05-11 20:43:56 UTC BMDB0000579 BMDB00579 Deuteroporphyrin IX Deuteroporphyrin Deuteroporphyrin-IX 3-[20-(2-Carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate C30H30N4O4 510.5836 510.226705468 3-[20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid 3-[20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid 448-65-7 CC1=C/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(C=C4C)\C=C\1/N\2)/C(CCC(O)=O)=C3C InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14- KWKUIRGQJJFUCG-LMKUSPAJSA-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 3.55 ALOGPS logs -4.29 ALOGPS logp 5.04 ChemAxon pka_strongest_acidic 3.78 ChemAxon pka_strongest_basic 5.13 ChemAxon iupac 3-[20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid ChemAxon average_mass 510.5836 ChemAxon mono_mass 510.226705468 ChemAxon smiles CC1=C/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(C=C4C)\C=C\1/N\2)/C(CCC(O)=O)=C3C ChemAxon formula C30H30N4O4 ChemAxon inchi InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14- ChemAxon inchikey KWKUIRGQJJFUCG-LMKUSPAJSA-N ChemAxon polar_surface_area 131.96 ChemAxon refractivity 144.44 ChemAxon polarizability 58.99 ChemAxon rotatable_bond_count 6 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::MsMs 301027 Specdb::MsMs 301028 Specdb::MsMs 301029 Specdb::MsMs 343450 Specdb::MsMs 343451 Specdb::MsMs 343452 Specdb::MsMs 2416036 Specdb::MsMs 2416037 Specdb::MsMs 2416038 Specdb::MsMs 2546217 Specdb::MsMs 2546218 Specdb::MsMs 2546219 Specdb::CMs 15808 Specdb::CMs 37636 Specdb::CMs 1066921 Specdb::CMs 1066923 Specdb::CMs 1066925 Specdb::CMs 1066927 Specdb::CMs 1066928 Specdb::CMs 1066930 Specdb::CMs 1066932 Specdb::CMs 1066933 Specdb::CMs 1066935 Specdb::CMs 1066937 Specdb::CMs 1066939 Specdb::CMs 1066941 Specdb::CMs 1066942 Specdb::CMs 1066944 Specdb::CMs 1066946 Specdb::CMs 1066948 Specdb::CMs 1066950 Specdb::CMs 1066951 Specdb::CMs 1066953 Specdb::CMs 1066955 Platelet 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 FDB022126 16736707 5561 Borovkov, V. V.; Filippovich, E. I.; Evstigneeva, R. P. Synthesis and spectral investigation of deuteroporphyrin IX-based porphyrinquinone derivatives. Khimiya Geterotsiklicheskikh Soedinenii (1988), (5), 608-16.