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 11:15:07 UTC |
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Update Date | 2021-09-26 23:06:04 UTC |
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HMDB ID | HMDB0253075 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,3-Thioepoxy Madol |
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Description | 2,15,16-trimethyl-5-thiapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-15-ol belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review very few articles have been published on 2,15,16-trimethyl-5-thiapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-15-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-thioepoxy madol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Thioepoxy Madol 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 | CC1(O)CCC2C3CCC4CC5SC5CC4(C)C3CCC12C InChI=1S/C20H32OS/c1-18-11-17-16(22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)21/h12-17,21H,4-11H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H32OS |
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Average Molecular Weight | 320.54 |
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Monoisotopic Molecular Weight | 320.217386824 |
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IUPAC Name | 2,15,16-trimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecan-15-ol |
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Traditional Name | 2,15,16-trimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecan-15-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1(O)CCC2C3CCC4CC5SC5CC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C20H32OS/c1-18-11-17-16(22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)21/h12-17,21H,4-11H2,1-3H3 |
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InChI Key | UPLPHRJJTCUQAY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. |
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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 | Estrane steroids |
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Direct Parent | Estrane steroids |
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Alternative Parents | |
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Substituents | - 17-hydroxysteroid
- Hydroxysteroid
- Estrane-skeleton
- Thiepane
- Tertiary alcohol
- Cyclic alcohol
- Organoheterocyclic compound
- Dialkylthioether
- Thioether
- Thiirane
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 209.287 | 30932474 | DeepCCS | [M+Na]+ | 184.514 | 30932474 |
Predicted 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 - 2,3-Thioepoxy Madol GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-0393000000-beacb19567117a8c4186 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Thioepoxy Madol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Thioepoxy Madol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Thioepoxy Madol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | 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 - 2,3-Thioepoxy Madol 10V, Negative-QTOF | splash10-014i-0009000000-5572e5d0dfd72716832c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Thioepoxy Madol 20V, Negative-QTOF | splash10-014i-0009000000-5572e5d0dfd72716832c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Thioepoxy Madol 40V, Negative-QTOF | splash10-014i-0009000000-0ac6b1f511d1d6fecc65 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Thioepoxy Madol 10V, Positive-QTOF | splash10-0udi-0009000000-e95690e4cbbcb322e596 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Thioepoxy Madol 20V, Positive-QTOF | splash10-0uml-3938000000-2159cdcfe1776fe51c9e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Thioepoxy Madol 40V, Positive-QTOF | splash10-0a4m-3910000000-ef0319fe4214feb714a5 | 2021-10-12 | Wishart Lab | View Spectrum |
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