1.02011-09-21 00:09:32 UTC2015-10-09 22:29:36 UTCFDB022173Hematoporphyrin IXIron-free derivatives of heme with 4 methyl groups, 2 hydroxyethyl groups and 2 propionic acid groups attached to the pyrrole rings. Some of these phosphosensitizing agents are used in the phototherapy of malignant neoplasms. -- Pubchem [HMDB]1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionate1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic acid1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionate1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic acid1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionate1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acid7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionate7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acidhaematoporphyrinHematoporphyrinHematoporphyrin IXHPHpIXPhotodynC34H38N4O6598.6887598.2791349683-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid14459-29-1CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1CInChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-QXNKGOQXMZXHIB-AMPAVEGJSA-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.PorphyrinsOrganic compoundsOrganoheterocyclic compoundsTetrapyrroles and derivativesPorphyrinsSolidlogp2.74logs-4.21solubility3.73e-02 g/llogp4.85pka_strongest_acidic3.47pka_strongest_basic4.88iupac3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acidaverage_mass598.6887mono_mass598.279134968smilesCC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1CformulaC34H38N4O6inchiInChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-inchikeyQXNKGOQXMZXHIB-AMPAVEGJSA-Npolar_surface_area172.42refractivity166.91polarizability69.32rotatable_bond_count8acceptor_count8donor_count6physiological_charge-2formal_charge0Specdb::CMs10021Specdb::CMs37685Specdb::CMs462499Specdb::CMs462500Specdb::CMs462501Specdb::CMs462502Specdb::CMs462503Specdb::CMs462504Specdb::CMs462505Specdb::CMs462506Specdb::CMs462507Specdb::CMs462508Specdb::CMs462509Specdb::CMs462510Specdb::CMs462511Specdb::CMs462512Specdb::CMs462513Specdb::CMs462514Specdb::CMs462515Specdb::CMs462516Specdb::CMs462517Specdb::CMs462518Specdb::CMs462519Specdb::CMs462520Specdb::CMs462521Specdb::MsMs288130Specdb::MsMs288131Specdb::MsMs288132Specdb::MsMs327151Specdb::MsMs327152Specdb::MsMs327153Specdb::MsMs3054077Specdb::MsMs3054078Specdb::MsMs3054079Specdb::MsMs3117069Specdb::MsMs3117070Specdb::MsMs3117071HMDB00668#<Reference:0x0000555675e47818>#<Reference:0x0000555675e47660>#<Reference:0x0000555675e47480>#<Reference:0x0000555675e47278>#<Reference:0x0000555675e470c0>#<Reference:0x0000555675e46ee0>#<Reference:0x0000555675e46cd8>#<Reference:0x0000555675e46af8>#<Reference:0x0000555675e468f0>#<Reference:0x0000555675e46738>#<Reference:0x0000555675e46558>AnatidaeType 1specificAnatidae8830BeefaloType 1specificBos taurus X Bison bison297284BisonType 1specificBison bison9901BuffaloType 1specificBubalus bubalis89462Cattle (Beef, Veal)Type 1specificBos taurus9913ChickenType 1specificGallus gallus9031Columbidae (Dove, Pigeon)Type 1specificColumbidae8930DeerType 1specificCervidae9850Domestic goatType 1specificCapra aegagrus hircus9925Domestic pigType 1specificSus scrofa domestica9825ElkType 1specificCervus canadensis1574408EmuType 1specificDromaius novaehollandiae8790European rabbitType 1specificOryctolagus9984Greylag gooseType 1specificAnser anser8843Guinea henType 1specificNumida meleagris8996HorseType 1specificEquus caballus9796Mallard duckType 1specificAnas platyrhynchos8839Mountain hareType 1specificLepus timidus62621Mule deerType 1specificOdocoileus9871OstrichType 1specificStruthio camelus8801PheasantType 1specificPhasianus colchicus9054QuailType 1specificPhasianidae9005RabbitType 1specificLeporidae9979Rock ptarmiganType 1specificLagopus muta64668Sheep (Mutton, Lamb)Type 1specificOvis aries9940SquabType 1specificColumba8931TurkeyType 1specificMeleagris gallopavo9103Velvet duckType 1specificMelanitta fusca371864Wild boarType 1specificSus scrofa9823