Record Information |
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Version | 1.0 |
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Creation date | 2015-10-09 22:29:36 UTC |
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Update date | 2017-01-19 02:36:18 UTC |
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FoodComEx ID | PC000274 |
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FoodDB Record | FDB022173 |
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Chemical Information |
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Name | Hematoporphyrin IX |
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Description | Iron-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] |
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CAS Number | 14459-29-1 |
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Structure | |
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Synonyms | Synonym | 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 | Hematoporphyrin IX | hmdb | HP | hmdb | HpIX | hmdb | Photodyn | hmdb |
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Chemical Formula | C34H38N4O6 |
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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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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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Isomeric 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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Average Molecular Weight | 598.6887 |
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Monoisotopic Molecular Weight | 598.279134968 |
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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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Physico-Chemical Properties - Experimental |
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Property | Value | Reference |
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Experimental logP | Not Available | |
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Experimental Water Solubility | Not Available | |
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Melting Point | Not Available | |
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Foods of Origin |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Production Data |
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Production Method | commercial |
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Production Method Reference | Not Available |
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Production Method Reference File | Not Available |
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Quantity Available | Production upon request, up to 100 mg |
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Delivery Time | Not Available |
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Storage Form | solid |
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Storage Conditions | -80°C |
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Stability | Not Available |
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Purity | Not Available |
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Spectra |
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Spectral Data Upon Request | Not Available |
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Provider Information |
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Commercial Vendors |
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AKSci | 7129AA |
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