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 19:35:03 UTC |
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Update Date | 2021-09-23 19:35:04 UTC |
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HMDB ID | HMDB0302669 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 24-Ethyl-24(25)-dehydrolathosterol |
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Description | 24-Ethyl-24(25)-dehydrolathosterol 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. 24-Ethyl-24(25)-dehydrolathosterol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H][C@@]12CC=C3C4CCC([C@H](C)CCC(CC)=C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 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/h11,20,22-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,22+,23+,25?,26?,27?,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 | (2S,5S,7S,15R)-14-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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Traditional Name | (2S,5S,7S,15R)-14-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC=C3C4CCC([C@H](C)CCC(CC)=C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 |
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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/h11,20,22-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,22+,23+,25?,26?,27?,28+,29-/m1/s1 |
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InChI Key | STLJXSQSUAPXFX-INWPVYTPSA-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 | |
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Substituents | - Triterpenoid
- Stigmastane-skeleton
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-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-Ethyl-24(25)-dehydrolathosterol 10V, Positive-QTOF | splash10-01ot-1019500000-26e5b6444674339baff8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 20V, Positive-QTOF | splash10-0002-4149100000-f910274f4ab4fb86d654 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 40V, Positive-QTOF | splash10-0002-8193000000-94b12839f431ddd07d56 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 10V, Negative-QTOF | splash10-03di-0002900000-0ed8ac6a943cb547b382 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 20V, Negative-QTOF | splash10-03di-0006900000-6c846dd0831d3324de5a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 40V, Negative-QTOF | splash10-0002-3009000000-6b1023c268745791be71 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 10V, Positive-QTOF | splash10-03xr-1119300000-8e5834cfc1a9f20cb9b3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 20V, Positive-QTOF | splash10-0301-9426000000-c84d4f7881b9cf511d8f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 40V, Positive-QTOF | splash10-000y-9230000000-a5288d5e65aa71629b53 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 10V, Negative-QTOF | splash10-03di-0000900000-363450e12a0ea926276e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 20V, Negative-QTOF | splash10-03di-0000900000-363450e12a0ea926276e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 24-Ethyl-24(25)-dehydrolathosterol 40V, Negative-QTOF | splash10-03dj-3106900000-f0d1aa27553ed5105104 | 2021-10-21 | Wishart Lab | View Spectrum |
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