Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:22 UTC |
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Update date | 2019-11-26 03:15:22 UTC |
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Primary ID | FDB017871 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Polyporusterone E |
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Description | Polyporusterone E belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Polyporusterone E is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 141360-92-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C28H44O5 |
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IUPAC name | 4,5,11-trihydroxy-2,15-dimethyl-14-{1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one |
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InChI Identifier | InChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3 |
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InChI Key | BBNQTVHCXTWVJZ-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C |
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Average Molecular Weight | 460.646 |
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Monoisotopic Molecular Weight | 460.318874518 |
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Classification |
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Description | Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Cholestane steroids |
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Direct Parent | Cholesterols and derivatives |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Biological location: Route of exposure: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Polyporusterone E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000x-3122900000-418b6a67fd1fd783e893 | Spectrum | Predicted GC-MS | Polyporusterone E, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-6000159000-2272c4934b1b8b3bedfb | Spectrum | Predicted GC-MS | Polyporusterone E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-01r6-1001900000-8c342628fdbd15699b7d | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-9308800000-192ca5eae4442b08b5d0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00o0-9115000000-0ef1a9dbd133be708e64 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-5006900000-e76eaf38224c0cf9f680 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-4003900000-95984bdbd8b3c2ad30dc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9004000000-3a1ff1b5f2cde9a93c42 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03kc-6105900000-7612754b837938d709d5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00r2-9105200000-81c4f032ff30ae745025 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9315000000-8e71243d82610661e3ea | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-4e138e4cf727b93718f5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0103900000-edf5e2e5b8fedddda290 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05tu-1009300000-98283234eb8f29a77936 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 75048996 |
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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 | HMDB38498 |
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CRC / DFC (Dictionary of Food Compounds) ID | LBN28-W:LBN29-X |
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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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