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 20:09:40 UTC |
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Update Date | 2022-03-07 02:54:24 UTC |
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HMDB ID | HMDB0035211 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3beta-24-Methylenelanost-9(11)-en-3-ol |
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Description | 3beta-24-Methylenelanost-9(11)-en-3-ol, also known as agrostophyllinol, 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. 3beta-24-Methylenelanost-9(11)-en-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3 |
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Synonyms | Value | Source |
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3b-24-Methylenelanost-9(11)-en-3-ol | Generator | 3Β-24-methylenelanost-9(11)-en-3-ol | Generator | Agrostophyllinol | HMDB |
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Chemical Formula | C31H52O |
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Average Molecular Weight | 440.744 |
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Monoisotopic Molecular Weight | 440.401816286 |
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IUPAC Name | 2,6,6,11,15-pentamethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol |
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Traditional Name | 2,6,6,11,15-pentamethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol |
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CAS Registry Number | 52222-75-0 |
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SMILES | CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C |
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InChI Identifier | InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3 |
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InChI Key | BEEARZYDKRRUMX-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 | Not Available |
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Substituents | Not Available |
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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 | 178.5 - 179.5 °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 - 3beta-24-Methylenelanost-9(11)-en-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-01t9-2015900000-29dcd84d5be5739a0b30 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol GC-MS (1 TMS) - 70eV, Positive | splash10-0002-2001900000-a34739b79c8ff652ac41 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-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 - 3beta-24-Methylenelanost-9(11)-en-3-ol 10V, Positive-QTOF | splash10-006x-1003900000-2eb21fbcf1903913dcb6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 20V, Positive-QTOF | splash10-008l-6129400000-a0d858cd88c116e6cfa5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 40V, Positive-QTOF | splash10-015i-9267400000-b8d63c6f228a7e2a9a2b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 10V, Negative-QTOF | splash10-000i-0000900000-6fba3d5b7a65a61ddec9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 20V, Negative-QTOF | splash10-000i-0000900000-576a36449f5f18999051 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 40V, Negative-QTOF | splash10-00di-2004900000-8eedceb2b4220e1289e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 10V, Negative-QTOF | splash10-000i-0000900000-6abf4200d93b5ca719d0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 20V, Negative-QTOF | splash10-000i-0000900000-db189ebe84f56defc304 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 40V, Negative-QTOF | splash10-000i-0003900000-cae9bf8242aedc86e25a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 10V, Positive-QTOF | splash10-001i-9001100000-5d305d67231d8e846109 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 20V, Positive-QTOF | splash10-0a4i-9100000000-5bc3ea6432f2ee22d725 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-24-Methylenelanost-9(11)-en-3-ol 40V, Positive-QTOF | splash10-05o0-9201000000-adb6286ef386c97d37de | 2021-09-25 | Wishart Lab | View Spectrum |
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