Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2021-09-14 15:16:18 UTC |
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HMDB ID | HMDB0000668 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hematoporphyrin IX |
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Description | Hematoporphyrin IX, also known as HP or photodyn, 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. Hematoporphyrin IX has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make hematoporphyrin IX a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hematoporphyrin IX. |
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Structure | CC(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)=C1C InChI=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- |
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Synonyms | Value | Source |
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1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionate | HMDB | 1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic acid | HMDB | 1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionate | HMDB | 1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic acid | HMDB | 1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionate | HMDB | 1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acid | HMDB | 7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionate | HMDB | 7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acid | HMDB | Haematoporphyrin | HMDB | Hematoporphyrin | HMDB | HP | HMDB | HpIX | HMDB | Photodyn | HMDB | 3-[20-(2-Carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate | HMDB |
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Chemical Formula | C34H38N4O6 |
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Average Molecular Weight | 598.6887 |
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Monoisotopic Molecular Weight | 598.279134968 |
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IUPAC Name | 3-[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 acid |
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Traditional Name | 3-[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 acid |
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CAS Registry Number | 14459-29-1 |
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SMILES | CC(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)=C1C |
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InChI Identifier | InChI=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- |
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InChI Key | QXNKGOQXMZXHIB-AMPAVEGJSA-N |
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Chemical Taxonomy |
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Description | 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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrapyrroles and derivatives |
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Sub Class | Porphyrins |
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Direct Parent | Porphyrins |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Not Available |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 172.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Hematoporphyrin IX,1TMS,isomer #1 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 | 5605.3 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TMS,isomer #2 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3 | 5641.0 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TMS,isomer #3 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3 | 5614.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TMS,isomer #4 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3 | 5621.1 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TMS,isomer #5 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3 | 5662.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TMS,isomer #6 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C | 5656.9 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #1 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 | 5501.7 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #10 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3 | 5487.7 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #11 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C | 5511.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #12 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3 | 5515.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #13 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C | 5510.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #14 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3 | 5516.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #15 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5602.4 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #2 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 | 5446.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #3 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 | 5493.3 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #4 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C | 5518.0 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #5 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3 | 5535.4 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #6 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3 | 5498.4 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #7 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3 | 5500.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #8 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C | 5526.3 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TMS,isomer #9 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3 | 5537.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #1 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 | 5403.2 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #10 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5488.9 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #11 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3 | 5425.7 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #12 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C | 5404.2 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #13 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3 | 5407.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #14 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C | 5395.3 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #15 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3 | 5400.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #16 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5464.1 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #17 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C | 5398.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #18 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3 | 5398.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #19 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5451.0 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #2 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 | 5424.0 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #20 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5447.9 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #3 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C | 5419.1 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #4 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3 | 5433.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #5 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 | 5389.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #6 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C | 5375.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #7 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3 | 5393.7 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #8 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C | 5410.3 | Semi standard non polar | 33892256 | Hematoporphyrin IX,3TMS,isomer #9 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3 | 5425.0 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #1 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 | 5357.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #10 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5380.9 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #11 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C | 5332.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #12 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3 | 5342.1 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #13 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5358.1 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #14 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5351.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #15 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5343.0 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #2 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C | 5322.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #3 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3 | 5340.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #4 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C | 5334.3 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #5 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3 | 5354.9 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #6 | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5384.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #7 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C | 5309.3 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #8 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3 | 5327.2 | Semi standard non polar | 33892256 | Hematoporphyrin IX,4TMS,isomer #9 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C | 5348.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TBDMS,isomer #1 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3 | 5805.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TBDMS,isomer #2 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3 | 5856.7 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TBDMS,isomer #3 | CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3 | 5830.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TBDMS,isomer #4 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3 | 5834.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TBDMS,isomer #5 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3 | 5823.2 | Semi standard non polar | 33892256 | Hematoporphyrin IX,1TBDMS,isomer #6 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C(C)(C)C | 5821.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #1 | CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3 | 5846.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #10 | CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3 | 5849.5 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #11 | CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C(C)(C)C | 5841.8 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #12 | CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3 | 5846.4 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #13 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C(C)(C)C | 5841.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #14 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3 | 5844.1 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #15 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C | 5930.6 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #2 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3 | 5831.1 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #3 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3 | 5844.4 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #4 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)N3[Si](C)(C)C(C)(C)C | 5853.2 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #5 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C(C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3 | 5875.3 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #6 | CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3 | 5869.1 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #7 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3 | 5867.9 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #8 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C(C)(C)C | 5878.9 | Semi standard non polar | 33892256 | Hematoporphyrin IX,2TBDMS,isomer #9 | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3 | 5886.8 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (Non-derivatized) - 70eV, Positive | splash10-001u-1000090000-70e24f05dddc49e6dee5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (1 TMS) - 70eV, Positive | splash10-0a4l-5000009000-2352934c5f80e33586d9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 10V, Positive-QTOF | splash10-03e9-0000090000-4eb971e218f7bc04e22a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 20V, Positive-QTOF | splash10-01q0-0000090000-694741f189b1a163fc7b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 40V, Positive-QTOF | splash10-00tu-1000490000-0474129e72c380285fc7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 10V, Negative-QTOF | splash10-002b-0000090000-56f782011bf88e1430da | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 20V, Negative-QTOF | splash10-052r-0000090000-4d668424ee425cdd532a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 40V, Negative-QTOF | splash10-0a4r-5000090000-c3029d22ed5bafd7281e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 10V, Positive-QTOF | splash10-001j-0000090000-ac12325f1e8be5544ae4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 20V, Positive-QTOF | splash10-03di-0000090000-760f126f332f1a968145 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 40V, Positive-QTOF | splash10-00kr-0000090000-95fe0a36d2dc419d6134 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 10V, Negative-QTOF | splash10-002b-0000090000-b33f75717dcead300fbd | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 20V, Negative-QTOF | splash10-000i-0000090000-68625cb3c0bceaf2da3b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 40V, Negative-QTOF | splash10-0a4r-0000190000-e325465cd23fcf3d8201 | 2021-09-25 | Wishart Lab | View Spectrum |
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- Kongshaug M, Moan J: Separation of lipoproteins, albumin and gamma-globulin by single-step ultracentrifugation of human serum. Application. I: Binding of hematoporphyrin to human serum and to albumin. Int J Biochem Cell Biol. 1995 Apr;27(4):371-84. [PubMed:7540498 ]
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- Benson RC Jr: The use of hematoporphyrin derivative (HpD) in the localization and treatment of transitional cell carcinoma (TCC) of the bladder. Prog Clin Biol Res. 1984;170:795-804. [PubMed:6241716 ]
- Polo L, Valduga G, Jori G, Reddi E: Low-density lipoprotein receptors in the uptake of tumour photosensitizers by human and rat transformed fibroblasts. Int J Biochem Cell Biol. 2002 Jan;34(1):10-23. [PubMed:11733181 ]
- Jan CY, Kimura M, Takahama U: [Effects of quercetin on photosensitized oxidation of alpha-tocopherol in human blood cells in the presence of hematoporphyrin]. Shoni Shikagaku Zasshi. 1990;28(3):600-7. [PubMed:2133961 ]
- Michaux MA, Dautant A, Gallois B, Granier T, d'Estaintot BL, Precigoux G: Structural investigation of the complexation properties between horse spleen apoferritin and metalloporphyrins. Proteins. 1996 Mar;24(3):314-21. [PubMed:8778778 ]
- Kongshaug M, Rimington C, Evensen JF, Peng Q, Moan J: Hematoporphyrin diethers--V. Plasma protein binding and photosensitizing efficiency. Int J Biochem. 1990;22(10):1127-31. [PubMed:2149708 ]
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