1.0 2016-09-30 22:35:35 UTC 2020-04-22 15:05:01 UTC BMDB0000728 BMDB00728 Hydroxypropionic porphyrin III b-Hydroxypropionic acid heptacarboxylic porphyrin III beta-Hydroxypropionic acid heptacarboxylic porphyrin III 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(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate C39H38N4O14 786.7374 786.238451944 3-[10,14,19-tris(2-carboxyethyl)-5,15,20-tris(carboxymethyl)-9-methyl-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-[10,14,19-tris(2-carboxyethyl)-5,15,20-tris(carboxymethyl)-9-methyl-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 163894-03-9 CC1=C(CCC(O)=O)C2=N\C\1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1CC(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/h13-16,41-42H,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- NGHBDJAOMFYFRP-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 1.17 ALOGPS logs -4.31 ALOGPS logp 2.86 ChemAxon pka_strongest_acidic 3.2 ChemAxon pka_strongest_basic 5.13 ChemAxon iupac 3-[10,14,19-tris(2-carboxyethyl)-5,15,20-tris(carboxymethyl)-9-methyl-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 786.7374 ChemAxon mono_mass 786.238451944 ChemAxon smiles CC1=C(CCC(O)=O)C2=N\C\1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1CC(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/h13-16,41-42H,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 NGHBDJAOMFYFRP-PKXAPQLQSA-N ChemAxon polar_surface_area 318.46 ChemAxon refractivity 195.06 ChemAxon polarizability 82.57 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::CMs 786337 Specdb::CMs 786338 Specdb::CMs 786339 Specdb::CMs 786340 Specdb::CMs 786341 Specdb::CMs 786342 Specdb::CMs 786343 Specdb::CMs 786344 Specdb::CMs 786345 Specdb::MsMs 290230 Specdb::MsMs 290231 Specdb::MsMs 290232 Specdb::MsMs 329863 Specdb::MsMs 329864 Specdb::MsMs 329865 Specdb::MsMs 2372628 Specdb::MsMs 2372629 Specdb::MsMs 2372630 Specdb::MsMs 2563539 Specdb::MsMs 2563540 Specdb::MsMs 2563541 FDB022206 17215996 5696 Luo, Jinli; Lim, Chang Kee. Isolation and characterization of new porphyrin metabolites in human porphyria cutanea tarda and in rats treated with hexachlorobenzene by HPTLC, HPLC and liquid secondary ion mass spectrometry. Biomedical Chromatography (1995), 9(3), 113-22.