1.0 2016-09-30 22:41:06 UTC 2020-05-21 16:28:57 UTC BMDB0001097 BMDB01097 Protoporphyrinogen IX 7,12-Diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoic acid 7,12-Diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoate 5,10,15,20,22,24-Hexahydro protoporphyrin IX deriv. 7,12-Diethenyl-5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate 7,12-Diethenyl-5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid Protoporphyrinogen Protoporphyrinogen-IX C34H40N4O4 568.7058 568.304955788 3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid 3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid 7412-77-3 CC1=C2CC3=C(C)C(C=C)=C(CC4=C(C)C(C=C)=C(CC5=C(C)C(CCC(O)=O)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3 InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42) UHSGPDMIQQYNAX-UHFFFAOYSA-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 Azacyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Substituted pyrroles Aromatic heteropolycyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Porphyrin Pyrrole Substituted pyrrole Aromatic heteropolycyclic compounds porphyrinogens Solid logp 3.44 ALOGPS logs -5.01 ALOGPS logp 6.2 ChemAxon pka_strongest_acidic 4.07 ChemAxon iupac 3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid ChemAxon average_mass 568.7058 ChemAxon mono_mass 568.304955788 ChemAxon smiles CC1=C2CC3=C(C)C(C=C)=C(CC4=C(C)C(C=C)=C(CC5=C(C)C(CCC(O)=O)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3 ChemAxon formula C34H40N4O4 ChemAxon inchi InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42) ChemAxon inchikey UHSGPDMIQQYNAX-UHFFFAOYSA-N ChemAxon polar_surface_area 137.76 ChemAxon refractivity 169.42 ChemAxon polarizability 64.52 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 6 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 Porphyrin Metabolism SMP0087243 Specdb::MsMs 26588 Specdb::MsMs 26589 Specdb::MsMs 26590 Specdb::MsMs 33146 Specdb::MsMs 33147 Specdb::MsMs 33148 Specdb::MsMs 2468344 Specdb::MsMs 2468345 Specdb::MsMs 2468346 Specdb::MsMs 2497772 Specdb::MsMs 2497773 Specdb::MsMs 2497774 Specdb::NmrOneD 281599 Specdb::NmrOneD 281600 Specdb::NmrOneD 281601 Specdb::NmrOneD 281602 Specdb::NmrOneD 281603 Specdb::NmrOneD 281604 Specdb::NmrOneD 281605 Specdb::NmrOneD 281606 Specdb::NmrOneD 281607 Specdb::NmrOneD 281608 Specdb::NmrOneD 281609 Specdb::NmrOneD 281610 Specdb::NmrOneD 281611 Specdb::NmrOneD 281612 Specdb::NmrOneD 281613 Specdb::NmrOneD 281614 Specdb::NmrOneD 281615 Specdb::NmrOneD 281616 Specdb::NmrOneD 281617 Specdb::NmrOneD 281618 Specdb::CMs 13213 Specdb::CMs 37925 Specdb::CMs 282200 Specdb::CMs 365535 Specdb::CMs 365536 Specdb::CMs 365537 Specdb::CMs 365538 Specdb::CMs 365539 Specdb::CMs 365540 Specdb::CMs 365541 Specdb::CMs 365542 Specdb::CMs 365543 Specdb::CMs 365544 Specdb::CMs 365545 Specdb::CMs 365546 Specdb::CMs 365547 Specdb::CMs 365548 Specdb::CMs 365549 Specdb::CMs 365550 Specdb::CMs 365551 Specdb::CMs 365552 Specdb::CMs 365553 Specdb::CMs 365554 Specdb::CMs 365555 Specdb::CMs 365556 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 Placenta 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 C01079 108741 FDB022425 121893 15435 C00007371 PROTOPORPHYRINOGEN 36764 Protoporphyrinogen IX 6003 BMDBP00527 Protoporphyrinogen oxidase P56602 PPOX Enzyme BMDBP02955 Coproporphyrinogen oxidase E1BKY9 CPOX Enzyme