Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-21 06:16:04 UTC |
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Update Date | 2022-03-07 03:17:54 UTC |
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HMDB ID | HMDB0062414 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5alpha-cholest-8-en-3-one |
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Description | 5alpha-cholest-8-en-3-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 5alpha-cholest-8-en-3-one is considered to be a sterol lipid molecule. 5alpha-cholest-8-en-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@]1([H])CC3 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 |
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Synonyms | Value | Source |
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5alpha-Cholesta-8-en-3-one | ChEBI | 5a-Cholesta-8-en-3-one | Generator | 5Α-cholesta-8-en-3-one | Generator | 5a-Cholest-8-en-3-one | Generator | 5Α-cholest-8-en-3-one | Generator |
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Chemical Formula | C27H44O |
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Average Molecular Weight | 384.648 |
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Monoisotopic Molecular Weight | 384.339216037 |
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IUPAC Name | (2S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one |
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Traditional Name | (2S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@]1([H])CC3 |
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InChI Identifier | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 |
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InChI Key | RZSXSHNNQBIPTL-ZSBATXSLSA-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
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 3-oxosteroid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Not Available |
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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 | 0.00024 g/l | ALOGPS | LogP | 6.81 | ALOGPS |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5alpha-cholest-8-en-3-one,1TMS,isomer #1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@@H]1CC3 | 3171.6 | Semi standard non polar | 33892256 | 5alpha-cholest-8-en-3-one,1TMS,isomer #1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@@H]1CC3 | 3099.9 | Standard non polar | 33892256 | 5alpha-cholest-8-en-3-one,1TMS,isomer #1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@@H]1CC3 | 3417.2 | Standard polar | 33892256 | 5alpha-cholest-8-en-3-one,1TMS,isomer #2 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@@H]1CC3 | 3172.7 | Semi standard non polar | 33892256 | 5alpha-cholest-8-en-3-one,1TMS,isomer #2 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@@H]1CC3 | 3057.1 | Standard non polar | 33892256 | 5alpha-cholest-8-en-3-one,1TMS,isomer #2 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@@H]1CC3 | 3419.4 | Standard polar | 33892256 | 5alpha-cholest-8-en-3-one,1TBDMS,isomer #1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1CC3 | 3407.9 | Semi standard non polar | 33892256 | 5alpha-cholest-8-en-3-one,1TBDMS,isomer #1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1CC3 | 3289.5 | Standard non polar | 33892256 | 5alpha-cholest-8-en-3-one,1TBDMS,isomer #1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1CC3 | 3544.7 | Standard polar | 33892256 | 5alpha-cholest-8-en-3-one,1TBDMS,isomer #2 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC3 | 3411.1 | Semi standard non polar | 33892256 | 5alpha-cholest-8-en-3-one,1TBDMS,isomer #2 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC3 | 3231.9 | Standard non polar | 33892256 | 5alpha-cholest-8-en-3-one,1TBDMS,isomer #2 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC3 | 3545.7 | 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 - 5alpha-cholest-8-en-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ar3-2029000000-0b0d2a81fb90511def27 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5alpha-cholest-8-en-3-one 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 - 5alpha-cholest-8-en-3-one 10V, Positive-QTOF | splash10-000i-0019000000-18f96b5e9c50f8c53f53 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 20V, Positive-QTOF | splash10-0ap0-3119000000-b62cf9c7a5e44b68f233 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 40V, Positive-QTOF | splash10-0a4i-4139000000-9a5630a711ee24fbeca7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 10V, Negative-QTOF | splash10-001i-0009000000-713e469cefa5ad7160d1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 20V, Negative-QTOF | splash10-001i-0009000000-5d059b2d1fa5085dd8b7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 40V, Negative-QTOF | splash10-0gb9-3019000000-959e3591f88af78165ac | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 10V, Positive-QTOF | splash10-000i-0009000000-c62813fa6405997441a8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 20V, Positive-QTOF | splash10-0ul0-3129000000-b475160d7f46fea1291b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 40V, Positive-QTOF | splash10-0btm-7950000000-f73450268cc5ec6e7c84 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 10V, Negative-QTOF | splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 20V, Negative-QTOF | splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-cholest-8-en-3-one 40V, Negative-QTOF | splash10-001i-0019000000-5b0cfa9cd5d4f0c956f9 | 2021-09-24 | Wishart Lab | View Spectrum |
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