| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:36:35 UTC |
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| Update Date | 2020-05-11 20:21:37 UTC |
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| BMDB ID | BMDB0000789 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Pentacarboxylporphyrin I |
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| Description | Pentacarboxylporphyrin I 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. Based on a literature review very few articles have been published on Pentacarboxylporphyrin I. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 21H,23H-Porphinepentacarboxylate | HMDB | | 21H,23H-Porphinepentacarboxylic acid | HMDB | | 3-(Carboxymethyl)-8,13,17-trimethyl-2,7,12,18-porphinetetrapropionate | HMDB | | 3-(Carboxymethyl)-8,13,17-trimethyl-2,7,12,18-porphinetetrapropionic acid | HMDB | | Pentacarboxylic acid porphyrin I | HMDB | | Pentacarboxyporphyrin I | HMDB | | 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 | HMDB |
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| Chemical Formula | C37H38N4O10 |
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| Average Molecular Weight | 698.7184 |
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| Monoisotopic Molecular Weight | 698.258793456 |
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| IUPAC Name | 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 |
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| Traditional Name | 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 |
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| CAS Registry Number | 28100-78-9 |
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| 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 |
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| InChI Identifier | 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- |
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| InChI Key | YDYIPLSPVWGSRD-TXUIXYGZSA-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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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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