| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:25:17 UTC |
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| Update date | 2015-07-21 06:57:32 UTC |
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| Primary ID | FDB023143 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Peroxyacetic acid uroporphyrin III |
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| Description | Peroxyacetic acid uroporphyrin III 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. Peroxyacetic acid uroporphyrin III 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 peroxyacetic acid uroporphyrin III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Peroxyacetic acid uroporphyrin III. |
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| CAS Number | 163894-02-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C40H38N4O17 |
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| IUPAC name | 3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid |
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| InChI Identifier | InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- |
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| InChI Key | LSLPFWLVSBAOHZ-UJJXFSCMSA-N |
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| Isomeric SMILES | OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O |
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| Average Molecular Weight | 846.7463 |
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| Monoisotopic Molecular Weight | 846.22319581 |
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| Classification |
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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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| Disposition | Biological location: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03gi-0000000690-81fcc6d562132e2bb41a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0159-0000000920-697b91910094d170854a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05rc-0000000900-f579ccfa74f67df0e092 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fai-0000000790-e0f0a58bd7c3bd8a763b | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000000930-ed5e3c630d9ff9352afb | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001j-2000000900-b1e3127957eb0c4865eb | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0560-0000000930-6500f8d00b29554762fd | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-0000000900-08597581c8693aba2ce7 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6u-0000000900-7aa0763cdb5daec7a00a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0api-0000000900-f0d9fb6e901ed6ef5109 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-067i-0000000900-523df1cecafc4b31a814 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-0000000900-63a2976d405f5386316b | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 30776561 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB03330 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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