1.0 2016-09-30 22:35:51 UTC 2020-05-11 20:21:30 UTC BMDB0000743 BMDB00743 Hexacarboxylporphyrin I Hexacarboxylic acid prophyrin I Hexacarboxyporphyrin I 3-[9,14,19-Tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-dimethyl-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(22),17,19-undecaen-4-yl]propanoate C38H38N4O12 742.7279 742.2486227 3-[9,14,19-tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-dimethyl-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-[9,14,19-tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-dimethyl-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 73913-56-1 CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3CC(O)=O InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-13-25-18(2)20(4-8-34(45)46)28(40-25)15-31-24(12-38(53)54)22(6-10-36(49)50)30(42-31)16-32-23(11-37(51)52)21(5-9-35(47)48)29(41-32)14-26(17)39-27/h13-16,40-41H,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-,27-13-,28-15-,29-14-,30-16-,31-15-,32-16- AFHLWIUSJBEMJE-ZMXCOFNRSA-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 melting_point 208 °C logp 1.48 ALOGPS logs -4.32 ALOGPS logp 2.74 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic 5.23 ChemAxon iupac 3-[9,14,19-tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-dimethyl-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 742.7279 ChemAxon mono_mass 742.2486227 ChemAxon smiles CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3CC(O)=O ChemAxon formula C38H38N4O12 ChemAxon inchi InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-13-25-18(2)20(4-8-34(45)46)28(40-25)15-31-24(12-38(53)54)22(6-10-36(49)50)30(42-31)16-32-23(11-37(51)52)21(5-9-35(47)48)29(41-32)14-26(17)39-27/h13-16,40-41H,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-,27-13-,28-15-,29-14-,30-16-,31-15-,32-16- ChemAxon inchikey AFHLWIUSJBEMJE-ZMXCOFNRSA-N ChemAxon polar_surface_area 281.16 ChemAxon refractivity 188.79 ChemAxon polarizability 79.54 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::MsMs 308533 Specdb::MsMs 308534 Specdb::MsMs 308535 Specdb::MsMs 352744 Specdb::MsMs 352745 Specdb::MsMs 352746 Specdb::MsMs 2755636 Specdb::MsMs 2755637 Specdb::MsMs 2755638 Specdb::MsMs 2952900 Specdb::MsMs 2952901 Specdb::MsMs 2952902 Specdb::CMs 772316 Specdb::CMs 772317 Specdb::CMs 772318 Specdb::CMs 772319 Specdb::CMs 772320 Specdb::CMs 772321 Specdb::CMs 772322 Specdb::CMs 772323 Specdb::CMs 772324 Specdb::CMs 772325 Specdb::CMs 772326 Specdb::CMs 772327 Specdb::CMs 772328 Specdb::CMs 772329 Specdb::CMs 772330 Specdb::CMs 772331 Specdb::CMs 772332 Specdb::CMs 772333 Specdb::CMs 772334 Specdb::CMs 772335 Specdb::CMs 772336 Specdb::CMs 772337 Specdb::CMs 772338 Specdb::CMs 772339 Specdb::CMs 772340 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 FDB022216 13628139 5711 Ringuet, Michel; Pottier, Roy H.; Kennedy, James C. Preparation of porphyrin amides as photosensitizing neoplasm inhibitors. PCT Int. Appl. (1992), 35 pp. CODEN: PIXXD2 WO 9206097 A1 19920416 CAN 117:48227 AN 1992:448227