1.0 2016-09-30 23:03:39 UTC 2020-04-22 15:12:00 UTC BMDB0003329 BMDB03329 Hydroxyacetic acid uroporphyrin III Hydroxyacetate uroporphyrin III 3(8-,13 Or 17)-(carboxyhydroxymethyl)-8,13,17(3,13,17-,3,8,17 or 3,8,13)-tris(carboxymethyl)-21H,23H-porphine-2,7,12,18-tetrapropanoate 3(8-,13 Or 17)-(carboxyhydroxymethyl)-8,13,17(3,13,17-,3,8,17 or 3,8,13)-tris(carboxymethyl)-21H,23H-porphine-2,7,12,18-tetrapropanoic acid 2-Hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate C40H38N4O17 846.7463 846.22319581 2-hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid 2-hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid 163894-01-7 OC(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(CCC(O)=O)=C3CC(O)=O)=C1CC(O)=O)C(O)=O InChI=1S/C40H38N4O17/c45-32(40(60)61)7-19-23(11-39(58)59)31-15-30-21(9-37(54)55)17(2-5-34(48)49)25(42-30)12-24-16(1-4-33(46)47)20(8-36(52)53)28(41-24)13-26-18(3-6-35(50)51)22(10-38(56)57)29(43-26)14-27(19)44-31/h12-15,32,41,44-45H,1-11H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15- JMSQGKJFJCWMLX-PUBUSIHGSA-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 0.38 ALOGPS logs -4.33 ALOGPS logp 2.64 ChemAxon pka_strongest_acidic 2.98 ChemAxon iupac 2-hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid ChemAxon average_mass 846.7463 ChemAxon mono_mass 846.22319581 ChemAxon smiles OC(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(CCC(O)=O)=C3CC(O)=O)=C1CC(O)=O)C(O)=O ChemAxon formula C40H38N4O17 ChemAxon inchi InChI=1S/C40H38N4O17/c45-32(40(60)61)7-19-23(11-39(58)59)31-15-30-21(9-37(54)55)17(2-5-34(48)49)25(42-30)12-24-16(1-4-33(46)47)20(8-36(52)53)28(41-24)13-26-18(3-6-35(50)51)22(10-38(56)57)29(43-26)14-27(19)44-31/h12-15,32,41,44-45H,1-11H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15- ChemAxon inchikey JMSQGKJFJCWMLX-PUBUSIHGSA-N ChemAxon polar_surface_area 375.99 ChemAxon refractivity 202.81 ChemAxon polarizability 85.56 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -8 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 308764 Specdb::MsMs 308765 Specdb::MsMs 308766 Specdb::MsMs 353032 Specdb::MsMs 353033 Specdb::MsMs 353034 Specdb::MsMs 2272329 Specdb::MsMs 2272330 Specdb::MsMs 2272331 Specdb::MsMs 3069678 Specdb::MsMs 3069679 Specdb::MsMs 3069680 35013053 FDB023142 6886