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 06:13:11 UTC |
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Update Date | 2022-03-07 03:17:54 UTC |
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HMDB ID | HMDB0062389 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4α-formyl-5α-cholesta-8,24-dien-3β-ol |
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Description | 4α-formyl-5α-cholesta-8,24-dien-3β-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 4α-formyl-5α-cholesta-8,24-dien-3β-ol is considered to be a sterol lipid molecule. 4α-formyl-5α-cholesta-8,24-dien-3β-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C=O)[C@]1([H])CC3 InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H44O2 |
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Average Molecular Weight | 412.658 |
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Monoisotopic Molecular Weight | 412.334130657 |
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IUPAC Name | (2S,5S,6S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde |
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Traditional Name | (2S,5S,6S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C=O)[C@]1([H])CC3 |
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InChI Identifier | InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 |
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InChI Key | ZLQSSFNCEUGGJF-NUESBDPTSA-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-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | |
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Disposition | |
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Process | |
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Role | |
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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 | 0.0018 g/l | ALOGPS | LogP | 6.11 | 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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4??-formyl-5??-cholesta-8,24-dien-3??-ol,1TMS,isomer #1 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@@H](C=O)[C@@H]1CC3 | 3364.9 | Semi standard non polar | 33892256 | 4??-formyl-5??-cholesta-8,24-dien-3??-ol,1TMS,isomer #2 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(=CO[Si](C)(C)C)[C@@H]1CC3 | 3366.9 | Semi standard non polar | 33892256 | 4α-formyl-5α-cholesta-8,24-dien-3β-ol,2TMS,isomer #1 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)[C@@H]1CC3 | 3362.3 | Semi standard non polar | 33892256 | 4α-formyl-5α-cholesta-8,24-dien-3β-ol,2TMS,isomer #1 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)[C@@H]1CC3 | 3339.2 | Standard non polar | 33892256 | 4α-formyl-5α-cholesta-8,24-dien-3β-ol,2TMS,isomer #1 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)[C@@H]1CC3 | 3704.9 | Standard polar | 33892256 | 4??-formyl-5??-cholesta-8,24-dien-3??-ol,1TBDMS,isomer #1 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)[C@@H]1CC3 | 3596.5 | Semi standard non polar | 33892256 | 4??-formyl-5??-cholesta-8,24-dien-3??-ol,1TBDMS,isomer #2 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(=CO[Si](C)(C)C(C)(C)C)[C@@H]1CC3 | 3594.1 | Semi standard non polar | 33892256 | 4α-formyl-5α-cholesta-8,24-dien-3β-ol,2TBDMS,isomer #1 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)[C@@H]1CC3 | 3808.1 | Semi standard non polar | 33892256 | 4α-formyl-5α-cholesta-8,24-dien-3β-ol,2TBDMS,isomer #1 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)[C@@H]1CC3 | 3811.8 | Standard non polar | 33892256 | 4α-formyl-5α-cholesta-8,24-dien-3β-ol,2TBDMS,isomer #1 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)[C@@H]1CC3 | 3911.5 | 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 - 4α-formyl-5α-cholesta-8,24-dien-3β-ol GC-MS (1 TMS) - 70eV, Positive | splash10-06di-3003900000-2ff26f012f1b6edfc0da | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 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 - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 10V, Positive-QTOF | splash10-01ot-0009400000-0fb176e041481b197c0a | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 20V, Positive-QTOF | splash10-01r2-2139100000-4e3741e33c413d80bd67 | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 40V, Positive-QTOF | splash10-00kr-3129000000-48aeed0bfed12243c930 | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 10V, Negative-QTOF | splash10-03di-0002900000-b8db81cbb557b62881d8 | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 20V, Negative-QTOF | splash10-03di-0006900000-ab040f5bc91b59132aa0 | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 40V, Negative-QTOF | splash10-002e-1009000000-fa87d2642b28f8c14eca | 2016-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 10V, Positive-QTOF | splash10-0292-0009300000-30736f47ce2512b75be3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 20V, Positive-QTOF | splash10-03yi-2059400000-df1cdba332f6687ac332 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 40V, Positive-QTOF | splash10-001i-9112000000-704576f41f3687a191f4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 10V, Negative-QTOF | splash10-03di-0002900000-95d3c4398bc09227534b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 20V, Negative-QTOF | splash10-03di-0004900000-c98c8264d3dd6835e79c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-5α-cholesta-8,24-dien-3β-ol 40V, Negative-QTOF | splash10-0159-0019100000-9b655f121de300e76a9b | 2021-09-24 | Wishart Lab | View Spectrum |
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