Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:31:29 UTC |
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Update Date | 2021-09-26 22:55:38 UTC |
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HMDB ID | HMDB0246507 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methylcholest-7-en-3-ol |
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Description | 2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-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. Based on a literature review very few articles have been published on 2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methylcholest-7-en-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methylcholest-7-en-3-ol 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)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3 |
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Synonyms | Value | Source |
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4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol | MeSH | 4-Methylcholest-7-en-3-ol, (3beta,4alpha)-isomer | MeSH | Methostenol | MeSH |
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Chemical Formula | C28H48O |
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Average Molecular Weight | 400.691 |
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Monoisotopic Molecular Weight | 400.370516166 |
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IUPAC Name | 2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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Traditional Name | 2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3 |
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InChI Key | LMYZQUNLYGJIHI-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-skeleton
- Cholesterol
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 IndicesUnderivatizedDerivatized |
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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 - 4-Methylcholest-7-en-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-1019000000-406e302a0fed610f4d23 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylcholest-7-en-3-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylcholest-7-en-3-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylcholest-7-en-3-ol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 4-Methylcholest-7-en-3-ol 10V, Positive-QTOF | splash10-0ue9-0029600000-c72d2aefbb039a65486a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylcholest-7-en-3-ol 20V, Positive-QTOF | splash10-0006-9238100000-cc0713d59989dd92cd53 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylcholest-7-en-3-ol 40V, Positive-QTOF | splash10-0a4l-9840000000-2de954efdbb8168bbb80 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylcholest-7-en-3-ol 10V, Negative-QTOF | splash10-0002-0009000000-e5e9af9914ac05de1a5c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylcholest-7-en-3-ol 20V, Negative-QTOF | splash10-0002-0009000000-e5e9af9914ac05de1a5c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylcholest-7-en-3-ol 40V, Negative-QTOF | splash10-0002-0009000000-339223d3e941dd1221f0 | 2021-10-12 | Wishart Lab | View Spectrum |
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