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 17:13:02 UTC |
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Update Date | 2021-09-23 17:13:02 UTC |
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HMDB ID | HMDB0302363 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 24-Methylene-25-methylcholesterol |
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Description | 24-Methylene-25-methylcholesterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 24-Methylene-25-methylcholesterol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | C[C@H](CCC(=C)C(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3/t19-,22+,23?,24-,25?,26?,28+,29-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H48O |
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Average Molecular Weight | 412.6908 |
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Monoisotopic Molecular Weight | 412.370516158 |
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IUPAC Name | (2R,5S,14R,15R)-14-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol |
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Traditional Name | (2R,5S,14R,15R)-14-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[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)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C |
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InChI Identifier | InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3/t19-,22+,23?,24-,25?,26?,28+,29-/m1/s1 |
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InChI Key | QXDHYSHOINNEAZ-KYFITKGOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- 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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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 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 - 24-Methylene-25-methylcholesterol 10V, Positive-QTOF | splash10-03dj-0019500000-ccf7fd75d7ece77a0bcd | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 20V, Positive-QTOF | splash10-01ot-0259100000-ce8acc74bea0e0cce597 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 40V, Positive-QTOF | splash10-00lb-4095000000-4bd85433740036840c6d | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 10V, Negative-QTOF | splash10-03di-0002900000-6d782398cb9b98d9205b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 20V, Negative-QTOF | splash10-03di-0004900000-57cd4af714a3bdfd30e1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 40V, Negative-QTOF | splash10-0002-1019000000-37fd48cfa5e3d54a1972 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 10V, Positive-QTOF | splash10-08mi-5097600000-488c5169db24a0c16899 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 20V, Positive-QTOF | splash10-0a4i-9065000000-6a21df6d093fe2b50ac9 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 40V, Positive-QTOF | splash10-0a4i-9621000000-a0075ac80a2315fe7884 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 10V, Negative-QTOF | splash10-03di-0000900000-363450e12a0ea926276e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 20V, Negative-QTOF | splash10-03di-0000900000-363450e12a0ea926276e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Methylene-25-methylcholesterol 40V, Negative-QTOF | splash10-0bt9-0004900000-4f19b10f086e6c7e09bc | 2021-10-21 | Wishart Lab | View Spectrum |
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