1.0 2011-09-21 00:19:13 UTC 2015-07-21 06:57:21 UTC FDB022764 Pentacarboxyl porphyrinogen III Substrate for erythrocyte uroporphyrinogen decarboxylase in patients with porphyria cutanea tarda (PubNed ID 1610684 ) [HMDB] Pentacarboxylporphyrinogen III Pentacarboxyporphyrinogen III C37H40N4O10 700.7343 700.27444352 3-[(12Z,17Z)-10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid 3-[(12Z,17Z)-10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid CC1=C(CCC(O)=O)C2=NC1CC1=C(C)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)=C1C InChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16- QDDLLFZOMVJQEQ-XJTMSCLRSA-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. Porphyrins Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Aromatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Carboxylic acids Dipyrrins Heteroaromatic compounds Hydrocarbon derivatives Ketimines Organic oxides Organopnictogen compounds Pentacarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Aromatic heteropolycyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Dipyrrin Heteroaromatic compound Hydrocarbon derivative Imine Ketimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pentacarboxylic acid or derivatives Porphyrin Propargyl-type 1,3-dipolar organic compound Pyrrole Substituted pyrrole Solid logp 1.65 ALOGPS logs -4.32 ALOGPS solubility 3.37e-02 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 3.12 ChemAxon pka_strongest_basic 8.97 ChemAxon iupac 3-[(12Z,17Z)-10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid ChemAxon average_mass 700.7343 ChemAxon mono_mass 700.27444352 ChemAxon smiles CC1=C(CCC(O)=O)C2=NC1CC1=C(C)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)=C1C ChemAxon formula C37H40N4O10 ChemAxon inchi InChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16- ChemAxon inchikey QDDLLFZOMVJQEQ-XJTMSCLRSA-N ChemAxon polar_surface_area 239.04 ChemAxon refractivity 189.67 ChemAxon polarizability 77.36 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 294082 Specdb::MsMs 294083 Specdb::MsMs 294084 Specdb::MsMs 334708 Specdb::MsMs 334709 Specdb::MsMs 334710 Specdb::MsMs 2788465 Specdb::MsMs 2788466 Specdb::MsMs 2788467 Specdb::MsMs 2920307 Specdb::MsMs 2920308 Specdb::MsMs 2920309 Specdb::CMs 70889 Specdb::CMs 748993 Specdb::CMs 748994 Specdb::CMs 748995 Specdb::CMs 748996 Specdb::CMs 748997 Specdb::CMs 748998 Specdb::CMs 748999 Specdb::CMs 749000 Specdb::CMs 749001 Specdb::CMs 749002 Specdb::CMs 749003 Specdb::CMs 749004 Specdb::CMs 749005 Specdb::CMs 749006 Specdb::CMs 749007 Specdb::CMs 749008 Specdb::CMs 749009 Specdb::CMs 749010 Specdb::CMs 749011 Specdb::CMs 749012 Specdb::CMs 749013 Specdb::CMs 749014 Specdb::CMs 749015 Specdb::CMs 749016 Specdb::NmrOneD 102758 Specdb::NmrOneD 102759 Specdb::NmrOneD 102760 Specdb::NmrOneD 102761 Specdb::NmrOneD 102762 Specdb::NmrOneD 102763 Specdb::NmrOneD 102764 Specdb::NmrOneD 102765 Specdb::NmrOneD 102766 Specdb::NmrOneD 102767 Specdb::NmrOneD 102768 Specdb::NmrOneD 102769 Specdb::NmrOneD 102770 Specdb::NmrOneD 102771 Specdb::NmrOneD 102772 Specdb::NmrOneD 102773 Specdb::NmrOneD 102774 Specdb::NmrOneD 102775 Specdb::NmrOneD 102776 Specdb::NmrOneD 102777 HMDB01957 #<Reference:0x000055ce335a1340> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823