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 18:59:33 UTC |
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Update Date | 2022-03-07 02:54:01 UTC |
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HMDB ID | HMDB0034196 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol |
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Description | (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 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, (3beta,5alpha,22E,24S)-stigmasta-7,22,25-trien-3-ol is considered to be a sterol lipid molecule (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)=C InChI=1S/C29H46O/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/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+ |
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Synonyms | Value | Source |
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(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol | Generator | (3Β,5α,22E,24S)-stigmasta-7,22,25-trien-3-ol | Generator |
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Chemical Formula | C29H46O |
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Average Molecular Weight | 410.6749 |
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Monoisotopic Molecular Weight | 410.354866094 |
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IUPAC Name | 14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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Traditional Name | 14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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CAS Registry Number | 34991-42-9 |
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SMILES | CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)=C |
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InChI Identifier | InChI=1S/C29H46O/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/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+ |
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InChI Key | IMWBKGMKWXIXEQ-CMDGGOBGSA-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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 157 - 161 °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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol | CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)=C | 3059.2 | Standard polar | 33892256 | (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol | CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)=C | 3102.6 | Standard non polar | 33892256 | (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol | CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)=C | 3224.6 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol,1TMS,isomer #1 | C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)CC | 3375.7 | Semi standard non polar | 33892256 | (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol,1TBDMS,isomer #1 | C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)CC | 3607.2 | Semi 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 - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-001j-1019000000-02f584ce05c968392706 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol GC-MS (1 TMS) - 70eV, Positive | splash10-0uxr-3103900000-a752ccb4ad80c5a8549d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-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,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 10V, Positive-QTOF | splash10-01ox-2019400000-1e8a1341483c35339b41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 20V, Positive-QTOF | splash10-01oy-9158100000-3965f91b0639af0cbf73 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 40V, Positive-QTOF | splash10-0005-8295000000-91e3ed6b67ea0bc30d09 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 10V, Negative-QTOF | splash10-0a4i-0002900000-aae9b55c2bc41f820d19 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 20V, Negative-QTOF | splash10-0a4i-0005900000-422199b09d169477d322 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 40V, Negative-QTOF | splash10-0006-3019000000-c1b3f007fdb5d030e955 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 10V, Positive-QTOF | splash10-03xr-5249800000-70eb73c7a987ccd6e648 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 20V, Positive-QTOF | splash10-0m33-9147100000-d2118579b8c664687885 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 40V, Positive-QTOF | splash10-057m-9520000000-f3751d188fd509f96df3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 10V, Negative-QTOF | splash10-0a4i-0000900000-84eae2c8ad8ccafd7741 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 20V, Negative-QTOF | splash10-0a4i-0001900000-72cd4cab46ad7503879e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol 40V, Negative-QTOF | splash10-052f-1019300000-6dd1c854da7311ca4277 | 2021-09-22 | Wishart Lab | View Spectrum |
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