1.0 2016-09-30 22:37:00 UTC 2020-04-22 15:05:27 UTC BMDB0000815 BMDB00815 Pseudouroporphyrin 21H,23H-Porphine-2,3,7,8,12,13,17-heptacarboxylate 21H,23H-Porphine-2,3,7,8,12,13,17-heptacarboxylic acid 3,8,13-Tris(carboxymethyl)-17-methyl-2,7,12,18-porphinetetrapropionate 3,8,13-Tris(carboxymethyl)-17-methyl-2,7,12,18-porphinetetrapropionic acid Heptacarboxylic porphyrin: 3,8,13-tris(carboxymethyl)-17-methyl-21H,23H-porphine-2,7,12,18-tetrapropanoate Heptacarboxylic porphyrin: 3,8,13-tris(carboxymethyl)-17-methyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid Phyriaporphyrin 3-[10,15,20-Tris(2-carboxyethyl)-9,14,19-tris(carboxymethyl)-5-methyl-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 C39H38N4O14 786.7374 786.238451944 3-[9,15,19-tris(2-carboxyethyl)-5,10,20-tris(carboxymethyl)-14-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid 3-[9,15,19-tris(2-carboxyethyl)-5,10,20-tris(carboxymethyl)-14-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid 25744-38-1 CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CC(O)=O)=C5CCC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CC(O)=O)=C3CCC(O)=O)=C1CCC(O)=O InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,40,43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15- QNZLBNVYKHQNCQ-PKXAPQLQSA-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 1.13 ALOGPS logs -4.38 ALOGPS logp 2.91 ChemAxon pka_strongest_acidic 3.2 ChemAxon pka_strongest_basic 5.13 ChemAxon iupac 3-[9,15,19-tris(2-carboxyethyl)-5,10,20-tris(carboxymethyl)-14-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid ChemAxon average_mass 786.7374 ChemAxon mono_mass 786.238451944 ChemAxon smiles CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CC(O)=O)=C5CCC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CC(O)=O)=C3CCC(O)=O)=C1CCC(O)=O ChemAxon formula C39H38N4O14 ChemAxon inchi InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,40,43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15- ChemAxon inchikey QNZLBNVYKHQNCQ-PKXAPQLQSA-N ChemAxon polar_surface_area 318.46 ChemAxon refractivity 195.06 ChemAxon polarizability 82.6 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -7 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 297322 Specdb::MsMs 297323 Specdb::MsMs 297324 Specdb::MsMs 338812 Specdb::MsMs 338813 Specdb::MsMs 338814 Specdb::MsMs 2791238 Specdb::MsMs 2791239 Specdb::MsMs 2791240 Specdb::MsMs 2914793 Specdb::MsMs 2914794 Specdb::MsMs 2914795 Specdb::CMs 786355 Specdb::CMs 786356 Specdb::CMs 786357 Specdb::CMs 786358 Specdb::CMs 786359 Specdb::CMs 786360 Specdb::CMs 786361 Specdb::CMs 786362 Specdb::CMs 786363 17216012 FDB022262 5779 del C. Batlle, Alcira M.; Grinstein, Moises. Porphyrin biosynthesis. I. Erythrocyte preparations. Biochimica et Biophysica Acta, General Subjects (1964), 82(1), 1-12.