1.0 2016-09-30 22:38:05 UTC 2020-05-11 19:58:55 UTC BMDB0000887 BMDB00887 Hemin Chloro(protoporphyrinato)iron(III) Chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III) Chlorohemin Chloroprotoferrihem Ferriprotoporphyrin IX chloride Haemin Hemin chloride Hemin IX Hemine Panhematin Protohemin Protohemin IX Normosang Chloro(protoporphyrinato)iron Chloroprotoferriheme Chloroprotohemin Chloroprotoporphyrin IX iron Ferric hemin Ferriheme Ferriporphyrin chloride Ferriprotoporphyrin Ferriprotoporphyrin IX Hamin Hemin porcine Hemin ultra-pure Iron(III) protoporphyrin chloride Protoferriheme Protohemin chloride Teichmann'S crystals C34H32ClFeN4O4 651.94 651.146150372 3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid 3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid 16009-13-5 CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)N56)C(C)=C3CCC(O)=O InChI=1S/C34H34N4O4.ClH.Fe/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;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; BTIJJDXEELBZFS-HXFTUNQESA-K belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Metallotetrapyrroles Metalloporphyrins Solid logp 1.58 ALOGPS logs -5.08 ALOGPS iupac 3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid ChemAxon average_mass 651.94 ChemAxon mono_mass 651.146150372 ChemAxon smiles CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)N56)C(C)=C3CCC(O)=O ChemAxon formula C34H32ClFeN4O4 ChemAxon inchi InChI=1S/C34H34N4O4.ClH.Fe/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;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; ChemAxon inchikey BTIJJDXEELBZFS-HXFTUNQESA-K ChemAxon polar_surface_area 121.19 ChemAxon refractivity 182.32 ChemAxon polarizability 71.81 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 8 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 293239 Specdb::MsMs 293240 Specdb::MsMs 293241 Specdb::MsMs 333673 Specdb::MsMs 333674 Specdb::MsMs 333675 Specdb::CMs 12359 Erythrocyte 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 DB03404 FDB005746 401223 C06767 50385 C00003385 CPD-11678 Hemin 5845