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 00:15:46 UTC |
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Update Date | 2021-09-26 22:56:50 UTC |
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HMDB ID | HMDB0247254 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Hydroperoxycholesterol |
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Description | 9-hydroperoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 9-hydroperoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-hydroperoxycholesterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Hydroperoxycholesterol 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)CCCC(C)C1CCC2C3C(OO)C=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H46O3 |
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Average Molecular Weight | 418.662 |
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Monoisotopic Molecular Weight | 418.344695341 |
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IUPAC Name | 9-hydroperoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol |
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Traditional Name | 9-hydroperoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3 |
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InChI Key | KJIGLXGIVLBXCF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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 | |
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Substituents | - Cholesterol
- Cholesterol-skeleton
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Cyclic alcohol
- Hydroperoxide
- Secondary alcohol
- Alkyl hydroperoxide
- Peroxol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7-Hydroperoxycholesterol,1TMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3432.6 | Semi standard non polar | 33892256 | 7-Hydroperoxycholesterol,1TMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3246.2 | Standard non polar | 33892256 | 7-Hydroperoxycholesterol,1TMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3688.1 | Standard polar | 33892256 | 7-Hydroperoxycholesterol,1TBDMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3652.1 | Semi standard non polar | 33892256 | 7-Hydroperoxycholesterol,1TBDMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3491.8 | Standard non polar | 33892256 | 7-Hydroperoxycholesterol,1TBDMS,isomer #1 | CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3818.5 | Standard polar | 33892256 |
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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 - 7-Hydroperoxycholesterol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zg3-3209400000-49f8a67b5193f2a4c309 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroperoxycholesterol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroperoxycholesterol 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 - 7-Hydroperoxycholesterol 10V, Positive-QTOF | splash10-014i-0000900000-227f9a703cbde5eeca6e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroperoxycholesterol 20V, Positive-QTOF | splash10-05mo-9124300000-610bf69f9a217e668eed | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroperoxycholesterol 40V, Positive-QTOF | splash10-0a4m-9320000000-3804b638961d84e82a3d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroperoxycholesterol 10V, Negative-QTOF | splash10-014i-0002900000-a4bdb2d5249c5777fbf3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroperoxycholesterol 20V, Negative-QTOF | splash10-014i-0000900000-29e2e3cf9367d39774a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroperoxycholesterol 40V, Negative-QTOF | splash10-014i-0008900000-78411b6329e3cae9f183 | 2021-10-12 | Wishart Lab | View Spectrum |
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