Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:34:36 UTC |
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Update Date | 2022-03-07 02:52:25 UTC |
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HMDB ID | HMDB0030078 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 25-Methyl-24-methylenecholesterol |
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Description | 25-Methyl-24-methylenecholesterol, also known as kuwanon g or moracenin b, 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. Based on a literature review a small amount of articles have been published on 25-Methyl-24-methylenecholesterol. |
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Structure | CC(CCC(=C)C(C)(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C 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 |
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Synonyms | Value | Source |
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Kuwanon g | HMDB | Kuwanone g | HMDB | Moracenin b | HMDB |
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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 | 14-(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 | 14-(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 | 89702-24-9 |
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SMILES | CC(CCC(=C)C(C)(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
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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 |
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InChI Key | QXDHYSHOINNEAZ-UHFFFAOYSA-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
- 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 | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 158.5 - 160 °C | 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 - 25-Methyl-24-methylenecholesterol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-1009000000-6164ccb522f30da832c1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 25-Methyl-24-methylenecholesterol GC-MS (1 TMS) - 70eV, Positive | splash10-06di-3004900000-cd2dbfc3790c9c84db54 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 25-Methyl-24-methylenecholesterol 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 - 25-Methyl-24-methylenecholesterol 10V, Positive-QTOF | splash10-03dj-0019500000-5ef0ac73a22cf1b68e9a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 20V, Positive-QTOF | splash10-01ot-0269100000-2a8763aae2ecad7015dc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 40V, Positive-QTOF | splash10-000b-4095000000-907d2d025e1d48dd5c43 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 10V, Negative-QTOF | splash10-03di-0002900000-bf3f6a3f5fe0789c91c9 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 20V, Negative-QTOF | splash10-03di-0004900000-9c01aeecb2a79a666c7e | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 40V, Negative-QTOF | splash10-0002-1019000000-9244137367b820873e28 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 10V, Positive-QTOF | splash10-08mi-5097600000-488c5169db24a0c16899 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 20V, Positive-QTOF | splash10-0a4i-9065000000-6a21df6d093fe2b50ac9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 40V, Positive-QTOF | splash10-0a4i-9621000000-a0075ac80a2315fe7884 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 10V, Negative-QTOF | splash10-03di-0000900000-363450e12a0ea926276e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 20V, Negative-QTOF | splash10-03di-0000900000-363450e12a0ea926276e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 25-Methyl-24-methylenecholesterol 40V, Negative-QTOF | splash10-0bt9-0004900000-4f19b10f086e6c7e09bc | 2021-09-22 | Wishart Lab | View Spectrum |
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