Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 21:30:32 UTC |
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Update Date | 2021-09-23 21:30:34 UTC |
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HMDB ID | HMDB0302890 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | delta-24-Cholesterol |
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Description | delta-24-Cholesterol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. delta-24-Cholesterol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | C[C@H](CCC=C(C)C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 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/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1 |
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Synonyms | Value | Source |
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Δ-24-cholesterol | Generator |
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Chemical Formula | C27H44O |
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Average Molecular Weight | 384.6377 |
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Monoisotopic Molecular Weight | 384.33921603 |
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IUPAC Name | (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol |
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Traditional Name | (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-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 | C[C@H](CCC=C(C)C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C |
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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/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1 |
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InChI Key | AVSXSVCZWQODGV-DXMGKPOZSA-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
- 3-beta-hydroxysteroid
- 3-beta-hydroxy-delta-5-steroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- Delta-5-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 | Not Available |
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Ontology |
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Not Available | 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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 10V, Positive-QTOF | splash10-014r-0019000000-9cec9aa1e8ad662bef64 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 20V, Positive-QTOF | splash10-014i-2149000000-6218d03e9c19a9f2887f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 40V, Positive-QTOF | splash10-02ta-4259000000-713a8956eb12b8b2003d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 10V, Negative-QTOF | splash10-001i-0009000000-387b878bf983d0b8ac76 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 20V, Negative-QTOF | splash10-001i-0009000000-2d0cbb4e60d96f291bce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 40V, Negative-QTOF | splash10-0gb9-1019000000-37313ec6fa045ceba894 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 10V, Positive-QTOF | splash10-000i-0019000000-89e829f2bfed208b8554 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 20V, Positive-QTOF | splash10-0pc3-9077000000-cd7a974a7512112fb999 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 40V, Positive-QTOF | splash10-0a4i-7910000000-26194b538f980e4e49dc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 10V, Negative-QTOF | splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 20V, Negative-QTOF | splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 40V, Negative-QTOF | splash10-001i-0009000000-7d7956d99ed37a8752db | 2021-10-21 | Wishart Lab | View Spectrum |
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