Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 10:25:29 UTC |
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Update Date | 2021-09-24 10:25:29 UTC |
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HMDB ID | HMDB0304522 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | typhasterol |
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Description | 2-deoxycastasterone, also known as typhasterol, belongs to trihydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 2-deoxycastasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-deoxycastasterone can be found in a number of food items such as canola, kumquat, asparagus, and salmonberry, which makes 2-deoxycastasterone a potential biomarker for the consumption of these food products. |
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Structure | CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 |
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Synonyms | Value | Source |
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Typhasterol | HMDB |
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Chemical Formula | C28H48O4 |
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Average Molecular Weight | 448.6783 |
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Monoisotopic Molecular Weight | 448.355260024 |
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IUPAC Name | 14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one |
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Traditional Name | 14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 |
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InChI Key | SBSXXCCMIWEPEE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Trihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Ergostane-skeleton
- Ecdysteroid
- Trihydroxy bile acid, alcohol, or derivatives
- 23-hydroxysteroid
- 22-hydroxysteroid
- 3-hydroxysteroid
- 6-oxosteroid
- Oxosteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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typhasterol,4TMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3515.1 | Semi standard non polar | 33892256 | typhasterol,4TMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3638.1 | Standard non polar | 33892256 | typhasterol,4TMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3715.4 | Standard polar | 33892256 | typhasterol,4TMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3513.3 | Semi standard non polar | 33892256 | typhasterol,4TMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3509.5 | Standard non polar | 33892256 | typhasterol,4TMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3687.6 | Standard 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 - typhasterol GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-6335900000-d2dc37e1eb8c161fb716 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - typhasterol GC-MS (3 TMS) - 70eV, Positive | splash10-0f6w-3221139000-dab271e3e801501450bd | 2017-10-06 | 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 - typhasterol 10V, Positive-QTOF | splash10-001j-0011900000-e6c796eb955de79ad1a3 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 20V, Positive-QTOF | splash10-0h61-8329500000-24d91d4156e0a4add1ea | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 40V, Positive-QTOF | splash10-0zgi-9434100000-27d6fa255574c0b3eaa2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 10V, Negative-QTOF | splash10-0002-0001900000-f4cdbf8d4110a62d1ec1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 20V, Negative-QTOF | splash10-0092-5318900000-71c0b4cef0fa9473d8c6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 40V, Negative-QTOF | splash10-0601-9104100000-2278dba4549530b52f6c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 10V, Positive-QTOF | splash10-001j-0011900000-e6c796eb955de79ad1a3 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 20V, Positive-QTOF | splash10-0h61-8329500000-24d91d4156e0a4add1ea | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 40V, Positive-QTOF | splash10-0zgi-9434100000-27d6fa255574c0b3eaa2 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 10V, Negative-QTOF | splash10-0002-0001900000-f4cdbf8d4110a62d1ec1 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 20V, Negative-QTOF | splash10-0092-5318900000-71c0b4cef0fa9473d8c6 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 40V, Negative-QTOF | splash10-0601-9104100000-2278dba4549530b52f6c | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 10V, Positive-QTOF | splash10-00kb-0056900000-8bc107df472f7a855207 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 20V, Positive-QTOF | splash10-0gi1-3349100000-adfaec9f2bef953f9ec5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 40V, Positive-QTOF | splash10-0083-6910000000-c805a44a6659741c9e94 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 10V, Negative-QTOF | splash10-0002-0000900000-48d4ebbdf1be8483b131 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 20V, Negative-QTOF | splash10-0002-0202900000-cf580d26d64e7504fd0f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - typhasterol 40V, Negative-QTOF | splash10-066s-3009400000-250a8b4e5998cea7ae03 | 2021-10-21 | Wishart Lab | View Spectrum |
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