Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-28 18:19:03 UTC |
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Update Date | 2021-09-26 22:47:35 UTC |
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HMDB ID | HMDB0242224 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (-)-Xestospongin C |
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Description | 9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. 9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-xestospongin c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-Xestospongin C 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 | C1CC2CCCCCCC3CCN4CCCC(CCCCCCC5CCN(C1)C2O5)C4O3 InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2 |
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Synonyms | Value | Source |
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XeC compound | MeSH |
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Chemical Formula | C28H50N2O2 |
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Average Molecular Weight | 446.72 |
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Monoisotopic Molecular Weight | 446.387228858 |
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IUPAC Name | 9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane |
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Traditional Name | 9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane |
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CAS Registry Number | Not Available |
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SMILES | C1CC2CCCCCCC3CCN4CCCC(CCCCCCC5CCN(C1)C2O5)C4O3 |
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InChI Identifier | InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2 |
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InChI Key | PQYOPBRFUUEHRC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Not Available |
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Direct Parent | Piperidines |
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Alternative Parents | |
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Substituents | - Piperidine
- Oxazinane
- 1,3-oxazinane
- Hemiaminal
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteropolycyclic compound
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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 | 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 - (-)-Xestospongin C GC-MS (Non-derivatized) - 70eV, Positive | splash10-014j-2000900000-fed319571b902337c1f4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Xestospongin C GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Xestospongin C GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Xestospongin C 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 - (-)-Xestospongin C 10V, Positive-QTOF | splash10-0002-0000900000-4c524687410de468c622 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 20V, Positive-QTOF | splash10-0002-0000900000-4c524687410de468c622 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 40V, Positive-QTOF | splash10-00kb-0000900000-3657aee6b9c79fc1e8d8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 10V, Negative-QTOF | splash10-0002-0000900000-a2b5fe1402851f07b039 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 20V, Negative-QTOF | splash10-0002-0000900000-a2b5fe1402851f07b039 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 40V, Negative-QTOF | splash10-0006-0000900000-600006add6b9028385d5 | 2021-10-12 | Wishart Lab | View Spectrum |
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