Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:12:12 UTC |
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Update Date | 2021-09-26 22:56:43 UTC |
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HMDB ID | HMDB0247191 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,4,7,10-Tetratert-butylperylene |
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Description | 1,4,7,10-Tetratert-butylperylene belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 1,4,7,10-Tetratert-butylperylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4,7,10-tetratert-butylperylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4,7,10-Tetratert-butylperylene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)(C)C1=C2C=CC(=C3C4=C5C(C=CC(=C5C(C=C1)=C23)C(C)(C)C)=C(C=C4)C(C)(C)C)C(C)(C)C InChI=1S/C36H44/c1-33(2,3)25-17-15-23-29-21(25)13-19-27(35(7,8)9)31(29)24-16-18-26(34(4,5)6)22-14-20-28(36(10,11)12)32(23)30(22)24/h13-20H,1-12H3 |
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Synonyms | Not Available |
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Chemical Formula | C36H44 |
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Average Molecular Weight | 476.748 |
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Monoisotopic Molecular Weight | 476.344301417 |
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IUPAC Name | 1,4,7,10-tetra-tert-butylperylene |
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Traditional Name | 1,4,7,10-tetra-tert-butylperylene |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C1=C2C=CC(=C3C4=C5C(C=CC(=C5C(C=C1)=C23)C(C)(C)C)=C(C=C4)C(C)(C)C)C(C)(C)C |
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InChI Identifier | InChI=1S/C36H44/c1-33(2,3)25-17-15-23-29-21(25)13-19-27(35(7,8)9)31(29)24-16-18-26(34(4,5)6)22-14-20-28(36(10,11)12)32(23)30(22)24/h13-20H,1-12H3 |
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InChI Key | UUGBGJGAHVLTRN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Not Available |
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Direct Parent | Phenanthrenes and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthrene
- Anthracene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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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 | Not Available |
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Experimental Molecular 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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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 IndicesUnderivatized |
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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 - 1,4,7,10-Tetratert-butylperylene GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fr-1000900000-2b8825c439bc0bc32d71 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4,7,10-Tetratert-butylperylene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - 1,4,7,10-Tetratert-butylperylene 10V, Positive-QTOF | splash10-004i-0000900000-49bb265f3e4c55116964 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 20V, Positive-QTOF | splash10-004i-0000900000-806f94f0698e808978f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 40V, Positive-QTOF | splash10-0fba-1004900000-9b62ba7ade5b85f839a7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 10V, Negative-QTOF | splash10-004i-0000900000-f3dbd811eff3a75256fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 20V, Negative-QTOF | splash10-004i-0000900000-f3dbd811eff3a75256fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 40V, Negative-QTOF | splash10-03xr-0009800000-cd23655e6aa2f2779c3d | 2021-10-12 | Wishart Lab | View Spectrum |
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