1.0 2016-09-30 22:36:35 UTC 2020-05-11 20:21:37 UTC BMDB0000789 BMDB00789 Pentacarboxylporphyrin I 21H,23H-Porphinepentacarboxylate 21H,23H-Porphinepentacarboxylic acid 3-(Carboxymethyl)-8,13,17-trimethyl-2,7,12,18-porphinetetrapropionate 3-(Carboxymethyl)-8,13,17-trimethyl-2,7,12,18-porphinetetrapropionic acid Pentacarboxylic acid porphyrin I Pentacarboxyporphyrin I 3-[10,14,19-Tris(2-carboxyethyl)-15-(carboxymethyl)-5,9,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoate C37H38N4O10 698.7184 698.258793456 3-[10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid 3-[10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid 28100-78-9 CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O InChI=1S/C37H38N4O10/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/h13-16,39,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16- YDYIPLSPVWGSRD-TXUIXYGZSA-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 1.89 ALOGPS logs -4.33 ALOGPS logp 4.09 ChemAxon pka_strongest_acidic 3.31 ChemAxon pka_strongest_basic 5.15 ChemAxon iupac 3-[10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid ChemAxon average_mass 698.7184 ChemAxon mono_mass 698.258793456 ChemAxon smiles CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O ChemAxon formula C37H38N4O10 ChemAxon inchi InChI=1S/C37H38N4O10/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/h13-16,39,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16- ChemAxon inchikey YDYIPLSPVWGSRD-TXUIXYGZSA-N ChemAxon polar_surface_area 243.86 ChemAxon refractivity 182.52 ChemAxon polarizability 76.91 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -5 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 306661 Specdb::MsMs 306662 Specdb::MsMs 306663 Specdb::MsMs 350374 Specdb::MsMs 350375 Specdb::MsMs 350376 Specdb::MsMs 2686137 Specdb::MsMs 2686138 Specdb::MsMs 2686139 Specdb::MsMs 2992391 Specdb::MsMs 2992392 Specdb::MsMs 2992393 Specdb::CMs 18341 Specdb::CMs 747165 Specdb::CMs 747166 Specdb::CMs 747167 Specdb::CMs 747168 Specdb::CMs 747169 Specdb::CMs 747170 Specdb::CMs 747171 Specdb::CMs 747172 Specdb::CMs 747173 Specdb::CMs 747174 Specdb::CMs 747175 Specdb::CMs 747176 Specdb::CMs 747177 Specdb::CMs 747178 Specdb::CMs 747179 Specdb::CMs 747180 Specdb::CMs 747181 Specdb::CMs 747182 Specdb::CMs 747183 Specdb::CMs 747184 Specdb::CMs 747185 Specdb::CMs 747186 Specdb::CMs 747187 Specdb::CMs 747188 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 147620 FDB022244 5755