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 20:30:48 UTC |
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Update Date | 2022-03-07 02:54:32 UTC |
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HMDB ID | HMDB0035505 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one |
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Description | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, (5alpha,24(28)Z)-stigmast-24(28)-en-3-one is considered to be a sterol lipid molecule (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | C\C=C(\CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22,24-27H,8-18H2,1-6H3/b21-7- |
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Synonyms | Value | Source |
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(5a,24(28)Z)-Stigmast-24(28)-en-3-one | Generator | (5Α,24(28)Z)-stigmast-24(28)-en-3-one | Generator |
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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 | 2,15-dimethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one |
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Traditional Name | 14-[(5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one |
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CAS Registry Number | 126576-88-3 |
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SMILES | C\C=C(\CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C |
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InChI Identifier | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22,24-27H,8-18H2,1-6H3/b21-7- |
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InChI Key | ARTLJRSXUMKHFS-YXSASFKJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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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 | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(5alpha,24(28)Z)-Stigmast-24(28)-en-3-one,1TMS,isomer #1 | C/C=C(/CCC(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C | 3381.8 | Semi standard non polar | 33892256 | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one,1TMS,isomer #1 | C/C=C(/CCC(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C)C(C)C | 3256.3 | Standard non polar | 33892256 | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one,1TMS,isomer #2 | C/C=C(/CCC(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C | 3399.1 | Semi standard non polar | 33892256 | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one,1TMS,isomer #2 | C/C=C(/CCC(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C | 3301.5 | Standard non polar | 33892256 | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one,1TBDMS,isomer #1 | C/C=C(/CCC(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C | 3587.0 | Semi standard non polar | 33892256 | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one,1TBDMS,isomer #1 | C/C=C(/CCC(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C)C(C)C | 3452.3 | Standard non polar | 33892256 | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one,1TBDMS,isomer #2 | C/C=C(/CCC(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C | 3604.0 | Semi standard non polar | 33892256 | (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one,1TBDMS,isomer #2 | C/C=C(/CCC(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C | 3510.7 | Standard non 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 - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-007k-1119000000-0fbdccad5c74eb05a7ff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 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 - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 10V, Positive-QTOF | splash10-03di-1116900000-9b8500f2493f6a1b93ae | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 20V, Positive-QTOF | splash10-0292-4139100000-e6c5e36abe9bc2cb6660 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 40V, Positive-QTOF | splash10-052b-7149000000-a50c03326b97271059bb | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 10V, Negative-QTOF | splash10-03di-0000900000-d87dc9fab81a075aebfe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 20V, Negative-QTOF | splash10-03di-0002900000-eeeedc64be1d0e5a182f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 40V, Negative-QTOF | splash10-0005-3019000000-1a1aefc11d226c468a59 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 10V, Negative-QTOF | splash10-03di-0000900000-363450e12a0ea926276e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 20V, Negative-QTOF | splash10-03di-0001900000-b837b3c527bf6576b99d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 40V, Negative-QTOF | splash10-08fu-0019700000-90ec7d49149e89e629a7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 10V, Positive-QTOF | splash10-000i-0009000000-75463d642d6d1c930a06 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 20V, Positive-QTOF | splash10-00ls-9028100000-a20adda375d3f224c273 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one 40V, Positive-QTOF | splash10-0cec-9610000000-dbb2b0c8f87ac6df5189 | 2021-09-24 | Wishart Lab | View Spectrum |
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